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原子电子结构计算程序atom-0.1.0
yyhxwhd 2014-9-21 22:59
atom-0.1.0 atom-0.1.0.tar.gz 首先声明：这个程序的原始版本不俺写的，但是在此基础上我加入了一些个人的想法 包括：1.修改了之前的CMake ,重新按照在SIESTA Makefile的格式进行了修改 2. 加入了SIESTA fdf 库函数，方便标签读取 3. 加入了文件IO操作子过程，io.f90 4. 加入了可以扩展的数学库 现在程序可以计算中性原子的电子波函数，对应的本征值，势函数等 这个程序可以作为初学者学习电子结构基本理论的实例，当然程序还有许多地方需要修改，最终目标是将其修改成可以产生赝势的程序包。如果有谁对这一块比较感兴趣，可以一起讨论讨论.
个人分类: Program;Script|3041 次阅读|0 个评论
原子芯片-孤立量子系统的弛豫和准热平衡
yanbohang 2014-1-19 04:07
原子芯片 - 孤立量子系统的弛豫和准热平衡 在 2001 年和 2002 年， Hansch 小组在 nature 上分别发表了两个实验结果。一个是原子芯片上实现 BEC ，一个是观测到 BEC 在光晶格中的相变。这两种技术几乎同时出现，但是后续的发展却差别很大。光晶格技术由于可以研究非常多的凝聚态物理模型，现在几乎成为每一个冷原子实验的通用技术，取得了非常多重要的研究结果。相比之下，原子芯片还早出现一年，一度也有很多实验室开展了这方面研究，但是后来慢慢沉寂下去。只有几个小组坚持做下去。原子芯片实验中，有几个具有特色的实验：一个欧洲多个小组联合做的微重力 BEC 实验（ drop tower ），利用了原子芯片囚禁势阱频率高，蒸发冷却速度快的特点，在落塔实验中获得了 BEC 。另外是 P. Treutlei n 小组的原子芯片钟的实验。主要利用了 Rb 两个可以磁阱囚禁的能级（ |1 ， -1 和 |2 ， 1 ）具有相同磁矩的特点，形成一个特殊的二能级系统，势阱移动相互抵消。他们也做了很多精密测量方面的实验，比如原子钟，压缩态等等。 J ． Schmiedmayer 小组也是一个专门做原子芯片研究的小组，持续发表了很多芯片方面的工作。 2013 年他们做了一个有意思的工作（ Science 337 1318 （ 2013 ）），利用原子芯片系统，研究孤立 BEC 系统的弛豫和和准热平衡。测量方法是两个 BEC 的干涉。其实早在 1997 年， Ketterle 小组刚做出 BEC 的时候（ Science275 637 （ 1997 ）），他们就观测到了两团 BEC 之间的干涉。但 J ． Schmiedmayer 小组进一步利用 BEC 的干涉来研究了弛豫问题。 上图是一个实验示意图。实验上先制备一个 BEC ，然后将他们分裂成两个 BEC ，等待一段时间后，再放开势阱，进行时间飞行测量。自由膨胀过程中，两个 BEC 发生干涉，产生干涉条纹。等待不同时间，弛豫过程不同，干涉条纹发生变化。如上图最左边是刚分裂开的两个 BEC 的干涉条纹。中间是等待一段时间后的干涉条纹。最右边是独立制备的两个 BEC 的干涉条纹。可以看到最左边的干涉条纹最清楚、干净，经过一段时间慢慢变形。最后会演化到和独立 BEC 的干涉条纹一直。这个过程就是 BEC 的弛豫和准热平衡过程。 如何将这个演化过程定量地表达出来，文章中用干涉条纹的对比度来表征。他们选择一个窗口，大小为 L ，将这个窗口内的图片沿横轴积分，这样就获得一个一维干涉曲线，这样就能获得他们的干涉对比度。重复实验很多次，就可以获得对比度的一个分布情况。可以看到随着时间的增加，对比度分布慢慢向热平衡状态演化。 后来他们在另一篇文章（ Nature Physics 9 640 （ 2013 ））引入另外一个参数，两点相对相位关联函数。 如果没有弛豫发生，两个 BEC 的相位将保持不变，这样他们的相位关联函数将是 1 ，并且和距离无关。经过弛豫后，相位关联函数值慢慢变小，如下图。相比较而言，这个参数是更有力的参数。测量方法也类似，获得一张干涉条纹图片后，对每一列进行拟合，获得他们的相位信息。然后可以计算不同距离的相对相位关联值。 上图 a 是实验数据图，不同颜色点代表不同等待时间，从上到下等待时间增加。可以看到相对相位关联函数慢慢趋向于一条绿色的线，那是准热平衡状态的曲线。 从上面的数据中，他们可以提取出一个弛豫速度的概念，如图 b ，不同时间，相对相位关联函数和准热平衡态曲线出现分叉的距离不同。这个距离除以时间，定义为弛豫速度。可以研究弛豫速度和原子密度的关系。可以清楚看到，密度越高，原子数越多，弛豫速度越快，实验数据和理论符合得很好。
个人分类: 文献|4353 次阅读|0 个评论
里德堡原子（Rydberg atom）的自旋交换作用
热度 1 yanbohang 2014-1-5 02:34
里德堡原子（ Rydberg atom ）的自旋交换作用 由于冷原子技术的发展，里德堡（ Rydberg ）原子现在又成为了研究的热门方向。通过激发已经冷却的原子气体，可以获得可控，纯净的里德堡原子样品。一般来说，人们用电离 Rydberg 原子的方法来探测它。而在一般冷原子实验中，大家是用吸收法探测原子。我曾经也想过，怎样能用吸收法来探测 Rydberg 原子呢？由于 Rydberg block 效应，样品中 Rydberg 原子的数目很少，光学厚度太小，所以一般吸收法是很难探测的。不过后来才知道，其实已经有人提出了用吸收法来探测 Rydberg 原子，利用了 Rydberg 原子的 block 效应和电磁感应透明（ EIT ）效应，具有空间分辨率，构想很巧妙。（ Weidemuller 小组 PRL 108 ， 013102 （ 2012 ）） 上图是这种 EIT-Rydberg 探测的原理示意图。用一束耦合光耦合 |e 和 |r 两个能级，再利用一束探测光来探测 |g 和 |e 。耦合光和探测光的频率满足 EIT 条件，双光子失谐为零，这时候吸收是减弱的。但是，如果在这个原子样品中，有一个 Rydberg 原子存在，会导致 |r 能级移动，这样就不满足双光子共振的 EIT 条件了。这样探测光的吸收就会增强。对比 Rydberg 原子存在和不存在两种情况下的吸收，就可以知道 Rydberg 原子的信息了。同时吸收法可以做到很好的空间分辨，所以可以用来探测 Rydberg 原子的空间信息。 有了这个方法后，他们进一步做了一个漂亮的工作（ Science 342 954 （ 2013 ））。观测到 Rydberg 原子在自旋交换作用下的 Spin diffusion 。 实验示意图如下。 在冷原子气体中，激发一部分原子（空间上），使得它激发到 Rydberg 态 |i 上，马上进行打开 EIT 光。这时你可以认为 Rydberg 原子 |i 周围是另外一个 Rydberg 态 |p 。由于 Rydberg 原子间的 dipole-dipole 相互作用，会让 |i 和 |p 态之间自旋交换。 |i|p --- |p|i 这个过程原子间能量相互交换，但是总能量守恒。这个过程有个名称叫 Forster 共振。 由于这个自旋交换作用的存在，中间部分激发的 |i 态将会扩散到原子团的其他部分。而由于 EIT — Rydberg 探测方案具有空间分辨率，所以可以观测到这种效应。下面就是一个实验结果图。左边是 EIT 光脉冲开启不同时间，可以看到中间的 |i 态原子扩散开来。作为对照，固定 EIT 光脉冲时间，但是开启在不同的时刻，可以看到基本没有扩散。这是因为 EIT 脉冲没开启时， |p 态不存在，没有自旋交换作用，所以改变 delay time 不会造成额外的 spin diffusion 。
个人分类: 文献|9432 次阅读|1 个评论
Atoms Coordinates of AlFe3
大毛忽洞 2008-10-16 22:03
Atoms Coordinates x,y,z of AlFe3 AlFe3, 的原子坐标 All data of bond length and atoms coordinates use lattice constant unit, i.e. a=1 Origin at (0,0,0) and Reference atom at (0,0,0) The atom at (0,0,0) bonds with as follows atoms of,1 The point group CN (coordination number) =,1 Atom coordinates x,y,z: 0,0,0, The bond length =,0 The atom at (0,0,0) bonds with as follows atoms of,8 The point group CN (coordination number) =,8 Atom coordinates x,y,z: -.25,-.25,-.25, -.25,-.25,.25, -.25,.25,-.25, -.25,.25,.25, .25,-.25,-.25, .25,-.25,.25, .25,.25,-.25, .25,.25,.25, The bond length =,.433012701892219 The atom at (0,0,0) bonds with as follows atoms of,6 The point group CN (coordination number) =,6 Atom coordinates x,y,z: -.5,0,0, 0,-.5,0, 0,0,-.5, 0,0,.5, 0,.5,0, .5,0,0, The bond length =,.5 The atom at (0,0,0) bonds with as follows atoms of,12 The point group CN (coordination number) =,12 Atom coordinates x,y,z: -.5,-.5,0, -.5,0,-.5, -.5,0,.5, -.5,.5,0, 0,-.5,-.5, 0,-.5,.5, 0,.5,-.5, 0,.5,.5, .5,-.5,0, .5,0,-.5, .5,0,.5, .5,.5,0, The bond length =,.707106781186548 The atom at (0,0,0) bonds with as follows atoms of,24 The point group CN (coordination number) =,24 Atom coordinates x,y,z: -.75,-.25,-.25, -.75,-.25,.25, -.75,.25,-.25, -.75,.25,.25, -.25,-.75,-.25, -.25,-.75,.25, -.25,-.25,-.75, -.25,-.25,.75, -.25,.25,-.75, -.25,.25,.75, -.25,.75,-.25, -.25,.75,.25, .25,-.75,-.25, .25,-.75,.25, .25,-.25,-.75, .25,-.25,.75, .25,.25,-.75, .25,.25,.75, .25,.75,-.25, .25,.75,.25, .75,-.25,-.25, .75,-.25,.25, .75,.25,-.25, .75,.25,.25, The bond length =,.82915619758885 The atom at (0,0,0) bonds with as follows atoms of,8 The point group CN (coordination number) =,8 Atom coordinates x,y,z: -.5,-.5,-.5, -.5,-.5,.5, -.5,.5,-.5, -.5,.5,.5, .5,-.5,-.5, .5,-.5,.5, .5,.5,-.5, .5,.5,.5, The bond length =,.866025403784439 The atom at (0,0,0) bonds with as follows atoms of,6 The point group CN (coordination number) =,6 Atom coordinates x,y,z: -1,0,0, 0,-1,0, 0,0,-1, 0,0,1, 0,1,0, 1,0,0, The bond length =,1 The atom at (0,0,0) bonds with as follows atoms of,24 The point group CN (coordination number) =,24 Atom coordinates x,y,z: -.75,-.75,-.25, -.75,-.75,.25, -.75,-.25,-.75, -.75,-.25,.75, -.75,.25,-.75, -.75,.25,.75, -.75,.75,-.25, -.75,.75,.25, -.25,-.75,-.75, -.25,-.75,.75, -.25,.75,-.75, -.25,.75,.75, .25,-.75,-.75, .25,-.75,.75, .25,.75,-.75, .25,.75,.75, .75,-.75,-.25, .75,-.75,.25, .75,-.25,-.75, .75,-.25,.75, .75,.25,-.75, .75,.25,.75, .75,.75,-.25, .75,.75,.25, The bond length =,1.08972473588517 The atom at (0,0,0) bonds with as follows atoms of,24 The point group CN (coordination number) =,24 Atom coordinates x,y,z: -1,-.5,0, -1,0,-.5, -1,0,.5, -1,.5,0, -.5,-1,0, -.5,0,-1, -.5,0,1, -.5,1,0, 0,-1,-.5, 0,-1,.5, 0,-.5,-1, 0,-.5,1, 0,.5,-1, 0,.5,1, 0,1,-.5, 0,1,.5, .5,-1,0, .5,0,-1, .5,0,1, .5,1,0, 1,-.5,0, 1,0,-.5, 1,0,.5, 1,.5,0, The bond length =,1.11803398874989 The atom at (0,0,0) bonds with as follows atoms of,24 The point group CN (coordination number) =,24 Atom coordinates x,y,z: -1,-.5,-.5, -1,-.5,.5, -1,.5,-.5, -1,.5,.5, -.5,-1,-.5, -.5,-1,.5, -.5,-.5,-1, -.5,-.5,1, -.5,.5,-1, -.5,.5,1, -.5,1,-.5, -.5,1,.5, .5,-1,-.5, .5,-1,.5, .5,-.5,-1, .5,-.5,1, .5,.5,-1, .5,.5,1, .5,1,-.5, .5,1,.5, 1,-.5,-.5, 1,-.5,.5, 1,.5,-.5, 1,.5,.5, The bond length =,1.22474487139159 The atom at (0,0,0) bonds with as follows atoms of,8 The point group CN (coordination number) =,8 Atom coordinates x,y,z: -.75,-.75,-.75, -.75,-.75,.75, -.75,.75,-.75, -.75,.75,.75, .75,-.75,-.75, .75,-.75,.75, .75,.75,-.75, .75,.75,.75, The bond length =,1.29903810567666 The atom at (0,0,0) bonds with as follows atoms of,12 The point group CN (coordination number) =,12 Atom coordinates x,y,z: -1,-1,0, -1,0,-1, -1,0,1, -1,1,0, 0,-1,-1, 0,-1,1, 0,1,-1, 0,1,1, 1,-1,0, 1,0,-1, 1,0,1, 1,1,0, The bond length =,1.4142135623731 The atom at (0,0,0) bonds with as follows atoms of,24 The point group CN (coordination number) =,24 Atom coordinates x,y,z: -1,-1,-.5, -1,-1,.5, -1,-.5,-1, -1,-.5,1, -1,.5,-1, -1,.5,1, -1,1,-.5, -1,1,.5, -.5,-1,-1, -.5,-1,1, -.5,1,-1, -.5,1,1, .5,-1,-1, .5,-1,1, .5,1,-1, .5,1,1, 1,-1,-.5, 1,-1,.5, 1,-.5,-1, 1,-.5,1, 1,.5,-1, 1,.5,1, 1,1,-.5, 1,1,.5, The bond length =,1.5 The atom at (0,0,0) bonds with as follows atoms of,8 The point group CN (coordination number) =,8 Atom coordinates x,y,z: -1,-1,-1, -1,-1,1, -1,1,-1, -1,1,1, 1,-1,-1, 1,-1,1, 1,1,-1, 1,1,1, The bond length =,1.73205080756888 The unit cell involves atoms of ,35 Al at 4a Positions,The unit cell involves atom of,1 Atom coordinates x,y,z: 0,0,0, Fe at 8c Positions,The unit cell involves atom of,1 Atom coordinates x,y,z: .25,.25,.25, Fe at 4b Positions,The unit cell involves atom of,3 Atom coordinates x,y,z: 0,0,.5, 0,.5,0, .5,0,0, Al at 4a Positions,The unit cell involves atom of,3 Atom coordinates x,y,z: 0,.5,.5, .5,0,.5, .5,.5,0, Fe at 8c Positions,The unit cell involves atom of,3 Atom coordinates x,y,z: .25,.25,.75, .25,.75,.25, .75,.25,.25, Fe at 4b Positions,The unit cell involves atom of,1 Atom coordinates x,y,z: .5,.5,.5, Al at 4a Positions,The unit cell involves atom of,3 Atom coordinates x,y,z: 0,0,1, 0,1,0, 1,0,0, Fe at 8c Positions,The unit cell involves atom of,3 Atom coordinates x,y,z: .25,.75,.75, .75,.25,.75, .75,.75,.25, Fe at 4b Positions,The unit cell involves atom of,6 Atom coordinates x,y,z: 0,.5,1, 0,1,.5, .5,0,1, .5,1,0, 1,0,.5, 1,.5,0, Al at 4a Positions,The unit cell involves atom of,3 Atom coordinates x,y,z: .5,.5,1, .5,1,.5, 1,.5,.5, Fe at 8c Positions,The unit cell involves atom of,1 Atom coordinates x,y,z: .75,.75,.75, Al at 4a Positions,The unit cell involves atom of,3 Atom coordinates x,y,z: 0,1,1, 1,0,1, 1,1,0, Fe at 4b Positions,The unit cell involves atom of,3 Atom coordinates x,y,z: .5,1,1, 1,.5,1, 1,1,.5, Al at 4a Positions,The unit cell involves atom of,1 Atom coordinates x,y,z: 1,1,1, **: Above atoms coordinates sorted by point group There are ,13,kinds of bonds (interatomic distances) in unit cell The unit cell involves,35,atoms, and they make,595,bonds No,1,of,595,bonds atom No,1,----,atom No,2 Al at 4a Positions-----Fe at 8c Positions 0,0,0, ,.25,.25,.25, The bond length =,.4330127 No,2,of,595,bonds atom No,2,----,atom No,3 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,0,0,.5, The bond length =,.4330127 No,3,of,595,bonds atom No,2,----,atom No,4 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,0,.5,0, The bond length =,.4330127 No,4,of,595,bonds atom No,2,----,atom No,5 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,.5,0,0, The bond length =,.4330127 No,5,of,595,bonds atom No,2,----,atom No,6 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,0,.5,.5, The bond length =,.4330127 No,6,of,595,bonds atom No,2,----,atom No,7 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,.5,0,.5, The bond length =,.4330127 No,7,of,595,bonds atom No,2,----,atom No,8 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,.5,.5,0, The bond length =,.4330127 No,8,of,595,bonds atom No,2,----,atom No,12 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,.5,.5,.5, The bond length =,.4330127 No,9,of,595,bonds atom No,3,----,atom No,9 Fe at 4b Positions-----Fe at 8c Positions 0,0,.5, ,.25,.25,.75, The bond length =,.4330127 No,10,of,595,bonds atom No,4,----,atom No,10 Fe at 4b Positions-----Fe at 8c Positions 0,.5,0, ,.25,.75,.25, The bond length =,.4330127 No,11,of,595,bonds atom No,5,----,atom No,11 Fe at 4b Positions-----Fe at 8c Positions .5,0,0, ,.75,.25,.25, The bond length =,.4330127 No,12,of,595,bonds atom No,6,----,atom No,9 Al at 4a Positions-----Fe at 8c Positions 0,.5,.5, ,.25,.25,.75, The bond length =,.4330127 No,13,of,595,bonds atom No,6,----,atom No,10 Al at 4a Positions-----Fe at 8c Positions 0,.5,.5, ,.25,.75,.25, The bond length =,.4330127 No,14,of,595,bonds atom No,6,----,atom No,16 Al at 4a Positions-----Fe at 8c Positions 0,.5,.5, ,.25,.75,.75, The bond length =,.4330127 No,15,of,595,bonds atom No,7,----,atom No,9 Al at 4a Positions-----Fe at 8c Positions .5,0,.5, ,.25,.25,.75, The bond length =,.4330127 No,16,of,595,bonds atom No,7,----,atom No,11 Al at 4a Positions-----Fe at 8c Positions .5,0,.5, ,.75,.25,.25, The bond length =,.4330127 No,17,of,595,bonds atom No,7,----,atom No,17 Al at 4a Positions-----Fe at 8c Positions .5,0,.5, ,.75,.25,.75, The bond length =,.4330127 No,18,of,595,bonds atom No,8,----,atom No,10 Al at 4a Positions-----Fe at 8c Positions .5,.5,0, ,.25,.75,.25, The bond length =,.4330127 No,19,of,595,bonds atom No,8,----,atom No,11 Al at 4a Positions-----Fe at 8c Positions .5,.5,0, ,.75,.25,.25, The bond length =,.4330127 No,20,of,595,bonds atom No,8,----,atom No,18 Al at 4a Positions-----Fe at 8c Positions .5,.5,0, ,.75,.75,.25, The bond length =,.4330127 No,21,of,595,bonds atom No,9,----,atom No,12 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,.5,.5,.5, The bond length =,.4330127 No,22,of,595,bonds atom No,9,----,atom No,13 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,0,0,1, The bond length =,.4330127 No,23,of,595,bonds atom No,9,----,atom No,19 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,0,.5,1, The bond length =,.4330127 No,24,of,595,bonds atom No,9,----,atom No,21 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,.5,0,1, The bond length =,.4330127 No,25,of,595,bonds atom No,9,----,atom No,25 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,.5,.5,1, The bond length =,.4330127 No,26,of,595,bonds atom No,10,----,atom No,12 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,.5,.5,.5, The bond length =,.4330127 No,27,of,595,bonds atom No,10,----,atom No,14 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,0,1,0, The bond length =,.4330127 No,28,of,595,bonds atom No,10,----,atom No,20 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,0,1,.5, The bond length =,.4330127 No,29,of,595,bonds atom No,10,----,atom No,22 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,.5,1,0, The bond length =,.4330127 No,30,of,595,bonds atom No,10,----,atom No,26 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,.5,1,.5, The bond length =,.4330127 No,31,of,595,bonds atom No,11,----,atom No,12 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,.5,.5,.5, The bond length =,.4330127 No,32,of,595,bonds atom No,11,----,atom No,15 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,1,0,0, The bond length =,.4330127 No,33,of,595,bonds atom No,11,----,atom No,23 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,1,0,.5, The bond length =,.4330127 No,34,of,595,bonds atom No,11,----,atom No,24 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,1,.5,0, The bond length =,.4330127 No,35,of,595,bonds atom No,11,----,atom No,27 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,1,.5,.5, The bond length =,.4330127 No,36,of,595,bonds atom No,12,----,atom No,16 Fe at 4b Positions-----Fe at 8c Positions .5,.5,.5, ,.25,.75,.75, The bond length =,.4330127 No,37,of,595,bonds atom No,12,----,atom No,17 Fe at 4b Positions-----Fe at 8c Positions .5,.5,.5, ,.75,.25,.75, The bond length =,.4330127 No,38,of,595,bonds atom No,12,----,atom No,18 Fe at 4b Positions-----Fe at 8c Positions .5,.5,.5, ,.75,.75,.25, The bond length =,.4330127 No,39,of,595,bonds atom No,12,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions .5,.5,.5, ,.75,.75,.75, The bond length =,.4330127 No,40,of,595,bonds atom No,16,----,atom No,19 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.75, ,0,.5,1, The bond length =,.4330127 No,41,of,595,bonds atom No,16,----,atom No,20 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.75, ,0,1,.5, The bond length =,.4330127 No,42,of,595,bonds atom No,16,----,atom No,25 Fe at 8c Positions-----Al at 4a Positions .25,.75,.75, ,.5,.5,1, The bond length =,.4330127 No,43,of,595,bonds atom No,16,----,atom No,26 Fe at 8c Positions-----Al at 4a Positions .25,.75,.75, ,.5,1,.5, The bond length =,.4330127 No,44,of,595,bonds atom No,16,----,atom No,29 Fe at 8c Positions-----Al at 4a Positions .25,.75,.75, ,0,1,1, The bond length =,.4330127 No,45,of,595,bonds atom No,16,----,atom No,32 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.75, ,.5,1,1, The bond length =,.4330127 No,46,of,595,bonds atom No,17,----,atom No,21 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.75, ,.5,0,1, The bond length =,.4330127 No,47,of,595,bonds atom No,17,----,atom No,23 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.75, ,1,0,.5, The bond length =,.4330127 No,48,of,595,bonds atom No,17,----,atom No,25 Fe at 8c Positions-----Al at 4a Positions .75,.25,.75, ,.5,.5,1, The bond length =,.4330127 No,49,of,595,bonds atom No,17,----,atom No,27 Fe at 8c Positions-----Al at 4a Positions .75,.25,.75, ,1,.5,.5, The bond length =,.4330127 No,50,of,595,bonds atom No,17,----,atom No,30 Fe at 8c Positions-----Al at 4a Positions .75,.25,.75, ,1,0,1, The bond length =,.4330127 No,51,of,595,bonds atom No,17,----,atom No,33 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.75, ,1,.5,1, The bond length =,.4330127 No,52,of,595,bonds atom No,18,----,atom No,22 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.25, ,.5,1,0, The bond length =,.4330127 No,53,of,595,bonds atom No,18,----,atom No,24 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.25, ,1,.5,0, The bond length =,.4330127 No,54,of,595,bonds atom No,18,----,atom No,26 Fe at 8c Positions-----Al at 4a Positions .75,.75,.25, ,.5,1,.5, The bond length =,.4330127 No,55,of,595,bonds atom No,18,----,atom No,27 Fe at 8c Positions-----Al at 4a Positions .75,.75,.25, ,1,.5,.5, The bond length =,.4330127 No,56,of,595,bonds atom No,18,----,atom No,31 Fe at 8c Positions-----Al at 4a Positions .75,.75,.25, ,1,1,0, The bond length =,.4330127 No,57,of,595,bonds atom No,18,----,atom No,34 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.25, ,1,1,.5, The bond length =,.4330127 No,58,of,595,bonds atom No,25,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions .5,.5,1, ,.75,.75,.75, The bond length =,.4330127 No,59,of,595,bonds atom No,26,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions .5,1,.5, ,.75,.75,.75, The bond length =,.4330127 No,60,of,595,bonds atom No,27,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions 1,.5,.5, ,.75,.75,.75, The bond length =,.4330127 No,61,of,595,bonds atom No,28,----,atom No,32 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.75, ,.5,1,1, The bond length =,.4330127 No,62,of,595,bonds atom No,28,----,atom No,33 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.75, ,1,.5,1, The bond length =,.4330127 No,63,of,595,bonds atom No,28,----,atom No,34 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.75, ,1,1,.5, The bond length =,.4330127 No,64,of,595,bonds atom No,28,----,atom No,35 Fe at 8c Positions-----Al at 4a Positions .75,.75,.75, ,1,1,1, The bond length =,.4330127 No,65,of,595,bonds atom No,7,----,atom No,12 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,.5,.5,.5, The bond length =,.5 No,66,of,595,bonds atom No,1,----,atom No,4 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,0,.5,0, The bond length =,.5 No,67,of,595,bonds atom No,7,----,atom No,21 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,.5,0,1, The bond length =,.5 No,68,of,595,bonds atom No,7,----,atom No,23 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,1,0,.5, The bond length =,.5 No,69,of,595,bonds atom No,12,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,.5,.5,1, The bond length =,.5 No,70,of,595,bonds atom No,12,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,.5,1,.5, The bond length =,.5 No,71,of,595,bonds atom No,12,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,1,.5,.5, The bond length =,.5 No,72,of,595,bonds atom No,3,----,atom No,13 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,0,0,1, The bond length =,.5 No,73,of,595,bonds atom No,13,----,atom No,19 Al at 4a Positions-----Fe at 4b Positions 0,0,1, ,0,.5,1, The bond length =,.5 No,74,of,595,bonds atom No,13,----,atom No,21 Al at 4a Positions-----Fe at 4b Positions 0,0,1, ,.5,0,1, The bond length =,.5 No,75,of,595,bonds atom No,14,----,atom No,20 Al at 4a Positions-----Fe at 4b Positions 0,1,0, ,0,1,.5, The bond length =,.5 No,76,of,595,bonds atom No,14,----,atom No,22 Al at 4a Positions-----Fe at 4b Positions 0,1,0, ,.5,1,0, The bond length =,.5 No,77,of,595,bonds atom No,15,----,atom No,23 Al at 4a Positions-----Fe at 4b Positions 1,0,0, ,1,0,.5, The bond length =,.5 No,78,of,595,bonds atom No,15,----,atom No,24 Al at 4a Positions-----Fe at 4b Positions 1,0,0, ,1,.5,0, The bond length =,.5 No,79,of,595,bonds atom No,4,----,atom No,6 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,0,.5,.5, The bond length =,.5 No,80,of,595,bonds atom No,8,----,atom No,12 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,.5,.5,.5, The bond length =,.5 No,81,of,595,bonds atom No,4,----,atom No,8 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,.5,.5,0, The bond length =,.5 No,82,of,595,bonds atom No,8,----,atom No,22 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,.5,1,0, The bond length =,.5 No,83,of,595,bonds atom No,16,----,atom No,28 Fe at 8c Positions-----Fe at 8c Positions .25,.75,.75, ,.75,.75,.75, The bond length =,.5 No,84,of,595,bonds atom No,8,----,atom No,24 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,1,.5,0, The bond length =,.5 No,85,of,595,bonds atom No,1,----,atom No,5 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,.5,0,0, The bond length =,.5 No,86,of,595,bonds atom No,4,----,atom No,14 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,0,1,0, The bond length =,.5 No,87,of,595,bonds atom No,9,----,atom No,16 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.75, ,.25,.75,.75, The bond length =,.5 No,88,of,595,bonds atom No,9,----,atom No,17 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.75, ,.75,.25,.75, The bond length =,.5 No,89,of,595,bonds atom No,5,----,atom No,7 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,.5,0,.5, The bond length =,.5 No,90,of,595,bonds atom No,17,----,atom No,28 Fe at 8c Positions-----Fe at 8c Positions .75,.25,.75, ,.75,.75,.75, The bond length =,.5 No,91,of,595,bonds atom No,5,----,atom No,8 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,.5,.5,0, The bond length =,.5 No,92,of,595,bonds atom No,2,----,atom No,9 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.25, ,.25,.25,.75, The bond length =,.5 No,93,of,595,bonds atom No,5,----,atom No,15 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,1,0,0, The bond length =,.5 No,94,of,595,bonds atom No,2,----,atom No,10 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.25, ,.25,.75,.25, The bond length =,.5 No,95,of,595,bonds atom No,10,----,atom No,16 Fe at 8c Positions-----Fe at 8c Positions .25,.75,.25, ,.25,.75,.75, The bond length =,.5 No,96,of,595,bonds atom No,10,----,atom No,18 Fe at 8c Positions-----Fe at 8c Positions .25,.75,.25, ,.75,.75,.25, The bond length =,.5 No,97,of,595,bonds atom No,18,----,atom No,28 Fe at 8c Positions-----Fe at 8c Positions .75,.75,.25, ,.75,.75,.75, The bond length =,.5 No,98,of,595,bonds atom No,2,----,atom No,11 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.25, ,.75,.25,.25, The bond length =,.5 No,99,of,595,bonds atom No,6,----,atom No,12 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,.5,.5,.5, The bond length =,.5 No,100,of,595,bonds atom No,19,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions 0,.5,1, ,.5,.5,1, The bond length =,.5 No,101,of,595,bonds atom No,19,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions 0,.5,1, ,0,1,1, The bond length =,.5 No,102,of,595,bonds atom No,20,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions 0,1,.5, ,.5,1,.5, The bond length =,.5 No,103,of,595,bonds atom No,20,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions 0,1,.5, ,0,1,1, The bond length =,.5 No,104,of,595,bonds atom No,21,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions .5,0,1, ,.5,.5,1, The bond length =,.5 No,105,of,595,bonds atom No,21,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions .5,0,1, ,1,0,1, The bond length =,.5 No,106,of,595,bonds atom No,22,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions .5,1,0, ,.5,1,.5, The bond length =,.5 No,107,of,595,bonds atom No,22,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions .5,1,0, ,1,1,0, The bond length =,.5 No,108,of,595,bonds atom No,23,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions 1,0,.5, ,1,.5,.5, The bond length =,.5 No,109,of,595,bonds atom No,23,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions 1,0,.5, ,1,0,1, The bond length =,.5 No,110,of,595,bonds atom No,24,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions 1,.5,0, ,1,.5,.5, The bond length =,.5 No,111,of,595,bonds atom No,24,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions 1,.5,0, ,1,1,0, The bond length =,.5 No,112,of,595,bonds atom No,1,----,atom No,3 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,0,0,.5, The bond length =,.5 No,113,of,595,bonds atom No,25,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions .5,.5,1, ,.5,1,1, The bond length =,.5 No,114,of,595,bonds atom No,25,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions .5,.5,1, ,1,.5,1, The bond length =,.5 No,115,of,595,bonds atom No,6,----,atom No,19 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,0,.5,1, The bond length =,.5 No,116,of,595,bonds atom No,26,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions .5,1,.5, ,.5,1,1, The bond length =,.5 No,117,of,595,bonds atom No,26,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions .5,1,.5, ,1,1,.5, The bond length =,.5 No,118,of,595,bonds atom No,6,----,atom No,20 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,0,1,.5, The bond length =,.5 No,119,of,595,bonds atom No,27,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions 1,.5,.5, ,1,.5,1, The bond length =,.5 No,120,of,595,bonds atom No,27,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions 1,.5,.5, ,1,1,.5, The bond length =,.5 No,121,of,595,bonds atom No,11,----,atom No,17 Fe at 8c Positions-----Fe at 8c Positions .75,.25,.25, ,.75,.25,.75, The bond length =,.5 No,122,of,595,bonds atom No,11,----,atom No,18 Fe at 8c Positions-----Fe at 8c Positions .75,.25,.25, ,.75,.75,.25, The bond length =,.5 No,123,of,595,bonds atom No,3,----,atom No,6 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,0,.5,.5, The bond length =,.5 No,124,of,595,bonds atom No,3,----,atom No,7 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,.5,0,.5, The bond length =,.5 No,125,of,595,bonds atom No,29,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions 0,1,1, ,.5,1,1, The bond length =,.5 No,126,of,595,bonds atom No,30,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions 1,0,1, ,1,.5,1, The bond length =,.5 No,127,of,595,bonds atom No,31,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions 1,1,0, ,1,1,.5, The bond length =,.5 No,128,of,595,bonds atom No,32,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions .5,1,1, ,1,1,1, The bond length =,.5 No,129,of,595,bonds atom No,33,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions 1,.5,1, ,1,1,1, The bond length =,.5 No,130,of,595,bonds atom No,34,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions 1,1,.5, ,1,1,1, The bond length =,.5 No,131,of,595,bonds atom No,8,----,atom No,26 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,.5,1,.5, The bond length =,.7071068 No,132,of,595,bonds atom No,15,----,atom No,27 Al at 4a Positions-----Al at 4a Positions 1,0,0, ,1,.5,.5, The bond length =,.7071068 No,133,of,595,bonds atom No,16,----,atom No,17 Fe at 8c Positions-----Fe at 8c Positions .25,.75,.75, ,.75,.25,.75, The bond length =,.7071068 No,134,of,595,bonds atom No,16,----,atom No,18 Fe at 8c Positions-----Fe at 8c Positions .25,.75,.75, ,.75,.75,.25, The bond length =,.7071068 No,135,of,595,bonds atom No,8,----,atom No,27 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,1,.5,.5, The bond length =,.7071068 No,136,of,595,bonds atom No,8,----,atom No,31 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,1,1,0, The bond length =,.7071068 No,137,of,595,bonds atom No,9,----,atom No,10 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.75, ,.25,.75,.25, The bond length =,.7071068 No,138,of,595,bonds atom No,9,----,atom No,11 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.75, ,.75,.25,.25, The bond length =,.7071068 No,139,of,595,bonds atom No,6,----,atom No,7 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,.5,0,.5, The bond length =,.7071068 No,140,of,595,bonds atom No,6,----,atom No,8 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,.5,.5,0, The bond length =,.7071068 No,141,of,595,bonds atom No,2,----,atom No,16 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.25, ,.25,.75,.75, The bond length =,.7071068 No,142,of,595,bonds atom No,17,----,atom No,18 Fe at 8c Positions-----Fe at 8c Positions .75,.25,.75, ,.75,.75,.25, The bond length =,.7071068 No,143,of,595,bonds atom No,3,----,atom No,19 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,0,.5,1, The bond length =,.7071068 No,144,of,595,bonds atom No,3,----,atom No,21 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,.5,0,1, The bond length =,.7071068 No,145,of,595,bonds atom No,6,----,atom No,13 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,0,0,1, The bond length =,.7071068 No,146,of,595,bonds atom No,6,----,atom No,14 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,0,1,0, The bond length =,.7071068 No,147,of,595,bonds atom No,9,----,atom No,28 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.75, ,.75,.75,.75, The bond length =,.7071068 No,148,of,595,bonds atom No,10,----,atom No,11 Fe at 8c Positions-----Fe at 8c Positions .25,.75,.25, ,.75,.25,.25, The bond length =,.7071068 No,149,of,595,bonds atom No,4,----,atom No,5 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,.5,0,0, The bond length =,.7071068 No,150,of,595,bonds atom No,2,----,atom No,17 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.25, ,.75,.25,.75, The bond length =,.7071068 No,151,of,595,bonds atom No,2,----,atom No,18 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.25, ,.75,.75,.25, The bond length =,.7071068 No,152,of,595,bonds atom No,6,----,atom No,25 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,.5,.5,1, The bond length =,.7071068 No,153,of,595,bonds atom No,6,----,atom No,26 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,.5,1,.5, The bond length =,.7071068 No,154,of,595,bonds atom No,6,----,atom No,29 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,0,1,1, The bond length =,.7071068 No,155,of,595,bonds atom No,7,----,atom No,8 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,.5,.5,0, The bond length =,.7071068 No,156,of,595,bonds atom No,10,----,atom No,28 Fe at 8c Positions-----Fe at 8c Positions .25,.75,.25, ,.75,.75,.75, The bond length =,.7071068 No,157,of,595,bonds atom No,19,----,atom No,20 Fe at 4b Positions-----Fe at 4b Positions 0,.5,1, ,0,1,.5, The bond length =,.7071068 No,158,of,595,bonds atom No,19,----,atom No,21 Fe at 4b Positions-----Fe at 4b Positions 0,.5,1, ,.5,0,1, The bond length =,.7071068 No,159,of,595,bonds atom No,3,----,atom No,4 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,0,.5,0, The bond length =,.7071068 No,160,of,595,bonds atom No,4,----,atom No,12 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,.5,.5,.5, The bond length =,.7071068 No,161,of,595,bonds atom No,19,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions 0,.5,1, ,.5,1,1, The bond length =,.7071068 No,162,of,595,bonds atom No,20,----,atom No,22 Fe at 4b Positions-----Fe at 4b Positions 0,1,.5, ,.5,1,0, The bond length =,.7071068 No,163,of,595,bonds atom No,3,----,atom No,5 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,.5,0,0, The bond length =,.7071068 No,164,of,595,bonds atom No,7,----,atom No,13 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,0,0,1, The bond length =,.7071068 No,165,of,595,bonds atom No,20,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions 0,1,.5, ,.5,1,1, The bond length =,.7071068 No,166,of,595,bonds atom No,21,----,atom No,23 Fe at 4b Positions-----Fe at 4b Positions .5,0,1, ,1,0,.5, The bond length =,.7071068 No,167,of,595,bonds atom No,7,----,atom No,15 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,1,0,0, The bond length =,.7071068 No,168,of,595,bonds atom No,4,----,atom No,20 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,0,1,.5, The bond length =,.7071068 No,169,of,595,bonds atom No,21,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions .5,0,1, ,1,.5,1, The bond length =,.7071068 No,170,of,595,bonds atom No,22,----,atom No,24 Fe at 4b Positions-----Fe at 4b Positions .5,1,0, ,1,.5,0, The bond length =,.7071068 No,171,of,595,bonds atom No,4,----,atom No,22 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,.5,1,0, The bond length =,.7071068 No,172,of,595,bonds atom No,11,----,atom No,28 Fe at 8c Positions-----Fe at 8c Positions .75,.25,.25, ,.75,.75,.75, The bond length =,.7071068 No,173,of,595,bonds atom No,22,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions .5,1,0, ,1,1,.5, The bond length =,.7071068 No,174,of,595,bonds atom No,23,----,atom No,24 Fe at 4b Positions-----Fe at 4b Positions 1,0,.5, ,1,.5,0, The bond length =,.7071068 No,175,of,595,bonds atom No,1,----,atom No,7 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,.5,0,.5, The bond length =,.7071068 No,176,of,595,bonds atom No,7,----,atom No,25 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,.5,.5,1, The bond length =,.7071068 No,177,of,595,bonds atom No,23,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions 1,0,.5, ,1,.5,1, The bond length =,.7071068 No,178,of,595,bonds atom No,7,----,atom No,27 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,1,.5,.5, The bond length =,.7071068 No,179,of,595,bonds atom No,12,----,atom No,19 Fe at 4b Positions-----Fe at 4b Positions .5,.5,.5, ,0,.5,1, The bond length =,.7071068 No,180,of,595,bonds atom No,24,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions 1,.5,0, ,1,1,.5, The bond length =,.7071068 No,181,of,595,bonds atom No,25,----,atom No,26 Al at 4a Positions-----Al at 4a Positions .5,.5,1, ,.5,1,.5, The bond length =,.7071068 No,182,of,595,bonds atom No,25,----,atom No,27 Al at 4a Positions-----Al at 4a Positions .5,.5,1, ,1,.5,.5, The bond length =,.7071068 No,183,of,595,bonds atom No,12,----,atom No,20 Fe at 4b Positions-----Fe at 4b Positions .5,.5,.5, ,0,1,.5, The bond length =,.7071068 No,184,of,595,bonds atom No,25,----,atom No,29 Al at 4a Positions-----Al at 4a Positions .5,.5,1, ,0,1,1, The bond length =,.7071068 No,185,of,595,bonds atom No,25,----,atom No,30 Al at 4a Positions-----Al at 4a Positions .5,.5,1, ,1,0,1, The bond length =,.7071068 No,186,of,595,bonds atom No,12,----,atom No,21 Fe at 4b Positions-----Fe at 4b Positions .5,.5,.5, ,.5,0,1, The bond length =,.7071068 No,187,of,595,bonds atom No,12,----,atom No,22 Fe at 4b Positions-----Fe at 4b Positions .5,.5,.5, ,.5,1,0, The bond length =,.7071068 No,188,of,595,bonds atom No,25,----,atom No,35 Al at 4a Positions-----Al at 4a Positions .5,.5,1, ,1,1,1, The bond length =,.7071068 No,189,of,595,bonds atom No,26,----,atom No,27 Al at 4a Positions-----Al at 4a Positions .5,1,.5, ,1,.5,.5, The bond length =,.7071068 No,190,of,595,bonds atom No,12,----,atom No,23 Fe at 4b Positions-----Fe at 4b Positions .5,.5,.5, ,1,0,.5, The bond length =,.7071068 No,191,of,595,bonds atom No,26,----,atom No,29 Al at 4a Positions-----Al at 4a Positions .5,1,.5, ,0,1,1, The bond length =,.7071068 No,192,of,595,bonds atom No,26,----,atom No,31 Al at 4a Positions-----Al at 4a Positions .5,1,.5, ,1,1,0, The bond length =,.7071068 No,193,of,595,bonds atom No,12,----,atom No,24 Fe at 4b Positions-----Fe at 4b Positions .5,.5,.5, ,1,.5,0, The bond length =,.7071068 No,194,of,595,bonds atom No,7,----,atom No,30 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,1,0,1, The bond length =,.7071068 No,195,of,595,bonds atom No,26,----,atom No,35 Al at 4a Positions-----Al at 4a Positions .5,1,.5, ,1,1,1, The bond length =,.7071068 No,196,of,595,bonds atom No,1,----,atom No,8 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,.5,.5,0, The bond length =,.7071068 No,197,of,595,bonds atom No,27,----,atom No,30 Al at 4a Positions-----Al at 4a Positions 1,.5,.5, ,1,0,1, The bond length =,.7071068 No,198,of,595,bonds atom No,27,----,atom No,31 Al at 4a Positions-----Al at 4a Positions 1,.5,.5, ,1,1,0, The bond length =,.7071068 No,199,of,595,bonds atom No,1,----,atom No,6 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,0,.5,.5, The bond length =,.7071068 No,200,of,595,bonds atom No,5,----,atom No,12 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,.5,.5,.5, The bond length =,.7071068 No,201,of,595,bonds atom No,27,----,atom No,35 Al at 4a Positions-----Al at 4a Positions 1,.5,.5, ,1,1,1, The bond length =,.7071068 No,202,of,595,bonds atom No,12,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions .5,.5,.5, ,.5,1,1, The bond length =,.7071068 No,203,of,595,bonds atom No,12,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions .5,.5,.5, ,1,.5,1, The bond length =,.7071068 No,204,of,595,bonds atom No,12,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions .5,.5,.5, ,1,1,.5, The bond length =,.7071068 No,205,of,595,bonds atom No,8,----,atom No,14 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,0,1,0, The bond length =,.7071068 No,206,of,595,bonds atom No,8,----,atom No,15 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,1,0,0, The bond length =,.7071068 No,207,of,595,bonds atom No,13,----,atom No,25 Al at 4a Positions-----Al at 4a Positions 0,0,1, ,.5,.5,1, The bond length =,.7071068 No,208,of,595,bonds atom No,3,----,atom No,12 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,.5,.5,.5, The bond length =,.7071068 No,209,of,595,bonds atom No,32,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions .5,1,1, ,1,.5,1, The bond length =,.7071068 No,210,of,595,bonds atom No,32,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions .5,1,1, ,1,1,.5, The bond length =,.7071068 No,211,of,595,bonds atom No,5,----,atom No,23 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,1,0,.5, The bond length =,.7071068 No,212,of,595,bonds atom No,33,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions 1,.5,1, ,1,1,.5, The bond length =,.7071068 No,213,of,595,bonds atom No,14,----,atom No,26 Al at 4a Positions-----Al at 4a Positions 0,1,0, ,.5,1,.5, The bond length =,.7071068 No,214,of,595,bonds atom No,5,----,atom No,24 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,1,.5,0, The bond length =,.7071068 No,215,of,595,bonds atom No,16,----,atom No,34 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.75, ,1,1,.5, The bond length =,.8291562 No,216,of,595,bonds atom No,16,----,atom No,35 Fe at 8c Positions-----Al at 4a Positions .25,.75,.75, ,1,1,1, The bond length =,.8291562 No,217,of,595,bonds atom No,5,----,atom No,9 Fe at 4b Positions-----Fe at 8c Positions .5,0,0, ,.25,.25,.75, The bond length =,.8291562 No,218,of,595,bonds atom No,17,----,atom No,19 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.75, ,0,.5,1, The bond length =,.8291562 No,219,of,595,bonds atom No,10,----,atom No,19 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,0,.5,1, The bond length =,.8291562 No,220,of,595,bonds atom No,7,----,atom No,16 Al at 4a Positions-----Fe at 8c Positions .5,0,.5, ,.25,.75,.75, The bond length =,.8291562 No,221,of,595,bonds atom No,17,----,atom No,24 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.75, ,1,.5,0, The bond length =,.8291562 No,222,of,595,bonds atom No,5,----,atom No,10 Fe at 4b Positions-----Fe at 8c Positions .5,0,0, ,.25,.75,.25, The bond length =,.8291562 No,223,of,595,bonds atom No,17,----,atom No,26 Fe at 8c Positions-----Al at 4a Positions .75,.25,.75, ,.5,1,.5, The bond length =,.8291562 No,224,of,595,bonds atom No,10,----,atom No,24 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,1,.5,0, The bond length =,.8291562 No,225,of,595,bonds atom No,10,----,atom No,25 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,.5,.5,1, The bond length =,.8291562 No,226,of,595,bonds atom No,7,----,atom No,18 Al at 4a Positions-----Fe at 8c Positions .5,0,.5, ,.75,.75,.25, The bond length =,.8291562 No,227,of,595,bonds atom No,17,----,atom No,32 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.75, ,.5,1,1, The bond length =,.8291562 No,228,of,595,bonds atom No,10,----,atom No,27 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,1,.5,.5, The bond length =,.8291562 No,229,of,595,bonds atom No,17,----,atom No,34 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.75, ,1,1,.5, The bond length =,.8291562 No,230,of,595,bonds atom No,17,----,atom No,35 Fe at 8c Positions-----Al at 4a Positions .75,.25,.75, ,1,1,1, The bond length =,.8291562 No,231,of,595,bonds atom No,18,----,atom No,20 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.25, ,0,1,.5, The bond length =,.8291562 No,232,of,595,bonds atom No,1,----,atom No,11 Al at 4a Positions-----Fe at 8c Positions 0,0,0, ,.75,.25,.25, The bond length =,.8291562 No,233,of,595,bonds atom No,18,----,atom No,23 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.25, ,1,0,.5, The bond length =,.8291562 No,234,of,595,bonds atom No,10,----,atom No,29 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,0,1,1, The bond length =,.8291562 No,235,of,595,bonds atom No,18,----,atom No,25 Fe at 8c Positions-----Al at 4a Positions .75,.75,.25, ,.5,.5,1, The bond length =,.8291562 No,236,of,595,bonds atom No,10,----,atom No,31 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,1,1,0, The bond length =,.8291562 No,237,of,595,bonds atom No,10,----,atom No,32 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,.5,1,1, The bond length =,.8291562 No,238,of,595,bonds atom No,10,----,atom No,34 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,1,1,.5, The bond length =,.8291562 No,239,of,595,bonds atom No,3,----,atom No,10 Fe at 4b Positions-----Fe at 8c Positions 0,0,.5, ,.25,.75,.25, The bond length =,.8291562 No,240,of,595,bonds atom No,18,----,atom No,32 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.25, ,.5,1,1, The bond length =,.8291562 No,241,of,595,bonds atom No,18,----,atom No,33 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.25, ,1,.5,1, The bond length =,.8291562 No,242,of,595,bonds atom No,3,----,atom No,11 Fe at 4b Positions-----Fe at 8c Positions 0,0,.5, ,.75,.25,.25, The bond length =,.8291562 No,243,of,595,bonds atom No,18,----,atom No,35 Fe at 8c Positions-----Al at 4a Positions .75,.75,.25, ,1,1,1, The bond length =,.8291562 No,244,of,595,bonds atom No,5,----,atom No,17 Fe at 4b Positions-----Fe at 8c Positions .5,0,0, ,.75,.25,.75, The bond length =,.8291562 No,245,of,595,bonds atom No,7,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions .5,0,.5, ,.75,.75,.75, The bond length =,.8291562 No,246,of,595,bonds atom No,11,----,atom No,21 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,.5,0,1, The bond length =,.8291562 No,247,of,595,bonds atom No,19,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions 0,.5,1, ,.75,.75,.75, The bond length =,.8291562 No,248,of,595,bonds atom No,11,----,atom No,22 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,.5,1,0, The bond length =,.8291562 No,249,of,595,bonds atom No,5,----,atom No,18 Fe at 4b Positions-----Fe at 8c Positions .5,0,0, ,.75,.75,.25, The bond length =,.8291562 No,250,of,595,bonds atom No,8,----,atom No,9 Al at 4a Positions-----Fe at 8c Positions .5,.5,0, ,.25,.25,.75, The bond length =,.8291562 No,251,of,595,bonds atom No,11,----,atom No,25 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,.5,.5,1, The bond length =,.8291562 No,252,of,595,bonds atom No,20,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions 0,1,.5, ,.75,.75,.75, The bond length =,.8291562 No,253,of,595,bonds atom No,11,----,atom No,26 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,.5,1,.5, The bond length =,.8291562 No,254,of,595,bonds atom No,1,----,atom No,9 Al at 4a Positions-----Fe at 8c Positions 0,0,0, ,.25,.25,.75, The bond length =,.8291562 No,255,of,595,bonds atom No,2,----,atom No,19 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,0,.5,1, The bond length =,.8291562 No,256,of,595,bonds atom No,11,----,atom No,30 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,1,0,1, The bond length =,.8291562 No,257,of,595,bonds atom No,21,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions .5,0,1, ,.75,.75,.75, The bond length =,.8291562 No,258,of,595,bonds atom No,11,----,atom No,31 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,1,1,0, The bond length =,.8291562 No,259,of,595,bonds atom No,11,----,atom No,33 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,1,.5,1, The bond length =,.8291562 No,260,of,595,bonds atom No,11,----,atom No,34 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,1,1,.5, The bond length =,.8291562 No,261,of,595,bonds atom No,3,----,atom No,16 Fe at 4b Positions-----Fe at 8c Positions 0,0,.5, ,.25,.75,.75, The bond length =,.8291562 No,262,of,595,bonds atom No,22,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions .5,1,0, ,.75,.75,.75, The bond length =,.8291562 No,263,of,595,bonds atom No,3,----,atom No,17 Fe at 4b Positions-----Fe at 8c Positions 0,0,.5, ,.75,.25,.75, The bond length =,.8291562 No,264,of,595,bonds atom No,2,----,atom No,20 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,0,1,.5, The bond length =,.8291562 No,265,of,595,bonds atom No,8,----,atom No,16 Al at 4a Positions-----Fe at 8c Positions .5,.5,0, ,.25,.75,.75, The bond length =,.8291562 No,266,of,595,bonds atom No,8,----,atom No,17 Al at 4a Positions-----Fe at 8c Positions .5,.5,0, ,.75,.25,.75, The bond length =,.8291562 No,267,of,595,bonds atom No,23,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions 1,0,.5, ,.75,.75,.75, The bond length =,.8291562 No,268,of,595,bonds atom No,2,----,atom No,21 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,.5,0,1, The bond length =,.8291562 No,269,of,595,bonds atom No,6,----,atom No,11 Al at 4a Positions-----Fe at 8c Positions 0,.5,.5, ,.75,.25,.25, The bond length =,.8291562 No,270,of,595,bonds atom No,2,----,atom No,22 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,.5,1,0, The bond length =,.8291562 No,271,of,595,bonds atom No,24,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions 1,.5,0, ,.75,.75,.75, The bond length =,.8291562 No,272,of,595,bonds atom No,2,----,atom No,23 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,1,0,.5, The bond length =,.8291562 No,273,of,595,bonds atom No,2,----,atom No,24 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,1,.5,0, The bond length =,.8291562 No,274,of,595,bonds atom No,8,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions .5,.5,0, ,.75,.75,.75, The bond length =,.8291562 No,275,of,595,bonds atom No,4,----,atom No,9 Fe at 4b Positions-----Fe at 8c Positions 0,.5,0, ,.25,.25,.75, The bond length =,.8291562 No,276,of,595,bonds atom No,6,----,atom No,17 Al at 4a Positions-----Fe at 8c Positions 0,.5,.5, ,.75,.25,.75, The bond length =,.8291562 No,277,of,595,bonds atom No,6,----,atom No,18 Al at 4a Positions-----Fe at 8c Positions 0,.5,.5, ,.75,.75,.25, The bond length =,.8291562 No,278,of,595,bonds atom No,2,----,atom No,25 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,.5,.5,1, The bond length =,.8291562 No,279,of,595,bonds atom No,4,----,atom No,11 Fe at 4b Positions-----Fe at 8c Positions 0,.5,0, ,.75,.25,.25, The bond length =,.8291562 No,280,of,595,bonds atom No,13,----,atom No,16 Al at 4a Positions-----Fe at 8c Positions 0,0,1, ,.25,.75,.75, The bond length =,.8291562 No,281,of,595,bonds atom No,13,----,atom No,17 Al at 4a Positions-----Fe at 8c Positions 0,0,1, ,.75,.25,.75, The bond length =,.8291562 No,282,of,595,bonds atom No,2,----,atom No,26 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,.5,1,.5, The bond length =,.8291562 No,283,of,595,bonds atom No,2,----,atom No,27 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,1,.5,.5, The bond length =,.8291562 No,284,of,595,bonds atom No,6,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions 0,.5,.5, ,.75,.75,.75, The bond length =,.8291562 No,285,of,595,bonds atom No,14,----,atom No,16 Al at 4a Positions-----Fe at 8c Positions 0,1,0, ,.25,.75,.75, The bond length =,.8291562 No,286,of,595,bonds atom No,14,----,atom No,18 Al at 4a Positions-----Fe at 8c Positions 0,1,0, ,.75,.75,.25, The bond length =,.8291562 No,287,of,595,bonds atom No,9,----,atom No,20 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,0,1,.5, The bond length =,.8291562 No,288,of,595,bonds atom No,4,----,atom No,16 Fe at 4b Positions-----Fe at 8c Positions 0,.5,0, ,.25,.75,.75, The bond length =,.8291562 No,289,of,595,bonds atom No,9,----,atom No,23 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,1,0,.5, The bond length =,.8291562 No,290,of,595,bonds atom No,15,----,atom No,17 Al at 4a Positions-----Fe at 8c Positions 1,0,0, ,.75,.25,.75, The bond length =,.8291562 No,291,of,595,bonds atom No,15,----,atom No,18 Al at 4a Positions-----Fe at 8c Positions 1,0,0, ,.75,.75,.25, The bond length =,.8291562 No,292,of,595,bonds atom No,4,----,atom No,18 Fe at 4b Positions-----Fe at 8c Positions 0,.5,0, ,.75,.75,.25, The bond length =,.8291562 No,293,of,595,bonds atom No,9,----,atom No,26 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,.5,1,.5, The bond length =,.8291562 No,294,of,595,bonds atom No,9,----,atom No,27 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,1,.5,.5, The bond length =,.8291562 No,295,of,595,bonds atom No,28,----,atom No,29 Fe at 8c Positions-----Al at 4a Positions .75,.75,.75, ,0,1,1, The bond length =,.8291562 No,296,of,595,bonds atom No,28,----,atom No,30 Fe at 8c Positions-----Al at 4a Positions .75,.75,.75, ,1,0,1, The bond length =,.8291562 No,297,of,595,bonds atom No,28,----,atom No,31 Fe at 8c Positions-----Al at 4a Positions .75,.75,.75, ,1,1,0, The bond length =,.8291562 No,298,of,595,bonds atom No,2,----,atom No,13 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,0,0,1, The bond length =,.8291562 No,299,of,595,bonds atom No,9,----,atom No,29 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,0,1,1, The bond length =,.8291562 No,300,of,595,bonds atom No,9,----,atom No,30 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,1,0,1, The bond length =,.8291562 No,301,of,595,bonds atom No,9,----,atom No,32 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,.5,1,1, The bond length =,.8291562 No,302,of,595,bonds atom No,16,----,atom No,21 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.75, ,.5,0,1, The bond length =,.8291562 No,303,of,595,bonds atom No,16,----,atom No,22 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.75, ,.5,1,0, The bond length =,.8291562 No,304,of,595,bonds atom No,9,----,atom No,33 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,1,.5,1, The bond length =,.8291562 No,305,of,595,bonds atom No,7,----,atom No,10 Al at 4a Positions-----Fe at 8c Positions .5,0,.5, ,.25,.75,.25, The bond length =,.8291562 No,306,of,595,bonds atom No,16,----,atom No,27 Fe at 8c Positions-----Al at 4a Positions .25,.75,.75, ,1,.5,.5, The bond length =,.8291562 No,307,of,595,bonds atom No,2,----,atom No,14 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,0,1,0, The bond length =,.8291562 No,308,of,595,bonds atom No,2,----,atom No,15 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,1,0,0, The bond length =,.8291562 No,309,of,595,bonds atom No,1,----,atom No,10 Al at 4a Positions-----Fe at 8c Positions 0,0,0, ,.25,.75,.25, The bond length =,.8291562 No,310,of,595,bonds atom No,16,----,atom No,33 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.75, ,1,.5,1, The bond length =,.8291562 No,311,of,595,bonds atom No,8,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,1,1,.5, The bond length =,.8660254 No,312,of,595,bonds atom No,20,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions 0,1,.5, ,.5,.5,1, The bond length =,.8660254 No,313,of,595,bonds atom No,1,----,atom No,12 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,.5,.5,.5, The bond length =,.8660254 No,314,of,595,bonds atom No,25,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions .5,.5,1, ,1,1,.5, The bond length =,.8660254 No,315,of,595,bonds atom No,2,----,atom No,28 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.25, ,.75,.75,.75, The bond length =,.8660254 No,316,of,595,bonds atom No,11,----,atom No,16 Fe at 8c Positions-----Fe at 8c Positions .75,.25,.25, ,.25,.75,.75, The bond length =,.8660254 No,317,of,595,bonds atom No,5,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,1,.5,.5, The bond length =,.8660254 No,318,of,595,bonds atom No,4,----,atom No,7 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,.5,0,.5, The bond length =,.8660254 No,319,of,595,bonds atom No,7,----,atom No,19 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,0,.5,1, The bond length =,.8660254 No,320,of,595,bonds atom No,21,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions .5,0,1, ,1,.5,.5, The bond length =,.8660254 No,321,of,595,bonds atom No,26,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions .5,1,.5, ,1,.5,1, The bond length =,.8660254 No,322,of,595,bonds atom No,10,----,atom No,17 Fe at 8c Positions-----Fe at 8c Positions .25,.75,.25, ,.75,.25,.75, The bond length =,.8660254 No,323,of,595,bonds atom No,6,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,.5,1,1, The bond length =,.8660254 No,324,of,595,bonds atom No,9,----,atom No,18 Fe at 8c Positions-----Fe at 8c Positions .25,.25,.75, ,.75,.75,.25, The bond length =,.8660254 No,325,of,595,bonds atom No,4,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,.5,1,.5, The bond length =,.8660254 No,326,of,595,bonds atom No,12,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,0,1,1, The bond length =,.8660254 No,327,of,595,bonds atom No,27,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions 1,.5,.5, ,.5,1,1, The bond length =,.8660254 No,328,of,595,bonds atom No,22,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions .5,1,0, ,1,.5,.5, The bond length =,.8660254 No,329,of,595,bonds atom No,12,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,1,0,1, The bond length =,.8660254 No,330,of,595,bonds atom No,12,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,1,1,0, The bond length =,.8660254 No,331,of,595,bonds atom No,7,----,atom No,24 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,1,.5,0, The bond length =,.8660254 No,332,of,595,bonds atom No,8,----,atom No,20 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,0,1,.5, The bond length =,.8660254 No,333,of,595,bonds atom No,23,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions 1,0,.5, ,.5,.5,1, The bond length =,.8660254 No,334,of,595,bonds atom No,5,----,atom No,6 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,0,.5,.5, The bond length =,.8660254 No,335,of,595,bonds atom No,12,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,1,1,1, The bond length =,.8660254 No,336,of,595,bonds atom No,8,----,atom No,23 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,1,0,.5, The bond length =,.8660254 No,337,of,595,bonds atom No,3,----,atom No,8 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,.5,.5,0, The bond length =,.8660254 No,338,of,595,bonds atom No,24,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions 1,.5,0, ,.5,1,.5, The bond length =,.8660254 No,339,of,595,bonds atom No,3,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,.5,.5,1, The bond length =,.8660254 No,340,of,595,bonds atom No,6,----,atom No,21 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,.5,0,1, The bond length =,.8660254 No,341,of,595,bonds atom No,12,----,atom No,13 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,0,0,1, The bond length =,.8660254 No,342,of,595,bonds atom No,12,----,atom No,14 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,0,1,0, The bond length =,.8660254 No,343,of,595,bonds atom No,19,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions 0,.5,1, ,.5,1,.5, The bond length =,.8660254 No,344,of,595,bonds atom No,12,----,atom No,15 Fe at 4b Positions-----Al at 4a Positions .5,.5,.5, ,1,0,0, The bond length =,.8660254 No,345,of,595,bonds atom No,7,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,1,.5,1, The bond length =,.8660254 No,346,of,595,bonds atom No,6,----,atom No,22 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,.5,1,0, The bond length =,.8660254 No,347,of,595,bonds atom No,15,----,atom No,31 Al at 4a Positions-----Al at 4a Positions 1,0,0, ,1,1,0, The bond length =,1 No,348,of,595,bonds atom No,23,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions 1,0,.5, ,1,1,.5, The bond length =,1 No,349,of,595,bonds atom No,5,----,atom No,21 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,.5,0,1, The bond length =,1 No,350,of,595,bonds atom No,20,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions 0,1,.5, ,1,1,.5, The bond length =,1 No,351,of,595,bonds atom No,5,----,atom No,22 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,.5,1,0, The bond length =,1 No,352,of,595,bonds atom No,13,----,atom No,29 Al at 4a Positions-----Al at 4a Positions 0,0,1, ,0,1,1, The bond length =,1 No,353,of,595,bonds atom No,24,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions 1,.5,0, ,1,.5,1, The bond length =,1 No,354,of,595,bonds atom No,13,----,atom No,30 Al at 4a Positions-----Al at 4a Positions 0,0,1, ,1,0,1, The bond length =,1 No,355,of,595,bonds atom No,3,----,atom No,20 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,0,1,.5, The bond length =,1 No,356,of,595,bonds atom No,7,----,atom No,26 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,.5,1,.5, The bond length =,1 No,357,of,595,bonds atom No,21,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions .5,0,1, ,.5,1,1, The bond length =,1 No,358,of,595,bonds atom No,1,----,atom No,13 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,0,0,1, The bond length =,1 No,359,of,595,bonds atom No,6,----,atom No,27 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,1,.5,.5, The bond length =,1 No,360,of,595,bonds atom No,4,----,atom No,24 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,1,.5,0, The bond length =,1 No,361,of,595,bonds atom No,14,----,atom No,29 Al at 4a Positions-----Al at 4a Positions 0,1,0, ,0,1,1, The bond length =,1 No,362,of,595,bonds atom No,14,----,atom No,31 Al at 4a Positions-----Al at 4a Positions 0,1,0, ,1,1,0, The bond length =,1 No,363,of,595,bonds atom No,29,----,atom No,35 Al at 4a Positions-----Al at 4a Positions 0,1,1, ,1,1,1, The bond length =,1 No,364,of,595,bonds atom No,3,----,atom No,23 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,1,0,.5, The bond length =,1 No,365,of,595,bonds atom No,30,----,atom No,35 Al at 4a Positions-----Al at 4a Positions 1,0,1, ,1,1,1, The bond length =,1 No,366,of,595,bonds atom No,22,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions .5,1,0, ,.5,1,1, The bond length =,1 No,367,of,595,bonds atom No,31,----,atom No,35 Al at 4a Positions-----Al at 4a Positions 1,1,0, ,1,1,1, The bond length =,1 No,368,of,595,bonds atom No,1,----,atom No,14 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,0,1,0, The bond length =,1 No,369,of,595,bonds atom No,19,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions 0,.5,1, ,1,.5,1, The bond length =,1 No,370,of,595,bonds atom No,1,----,atom No,15 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,1,0,0, The bond length =,1 No,371,of,595,bonds atom No,8,----,atom No,25 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,.5,.5,1, The bond length =,1 No,372,of,595,bonds atom No,4,----,atom No,19 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,0,.5,1, The bond length =,1 No,373,of,595,bonds atom No,15,----,atom No,30 Al at 4a Positions-----Al at 4a Positions 1,0,0, ,1,0,1, The bond length =,1 No,374,of,595,bonds atom No,15,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions 1,0,0, ,.75,.75,.75, The bond length =,1.089725 No,375,of,595,bonds atom No,10,----,atom No,35 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,1,1,1, The bond length =,1.089725 No,376,of,595,bonds atom No,4,----,atom No,17 Fe at 4b Positions-----Fe at 8c Positions 0,.5,0, ,.75,.25,.75, The bond length =,1.089725 No,377,of,595,bonds atom No,11,----,atom No,13 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,0,0,1, The bond length =,1.089725 No,378,of,595,bonds atom No,18,----,atom No,29 Fe at 8c Positions-----Al at 4a Positions .75,.75,.25, ,0,1,1, The bond length =,1.089725 No,379,of,595,bonds atom No,18,----,atom No,30 Fe at 8c Positions-----Al at 4a Positions .75,.75,.25, ,1,0,1, The bond length =,1.089725 No,380,of,595,bonds atom No,11,----,atom No,14 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,0,1,0, The bond length =,1.089725 No,381,of,595,bonds atom No,9,----,atom No,34 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,1,1,.5, The bond length =,1.089725 No,382,of,595,bonds atom No,9,----,atom No,35 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,1,1,1, The bond length =,1.089725 No,383,of,595,bonds atom No,9,----,atom No,14 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,0,1,0, The bond length =,1.089725 No,384,of,595,bonds atom No,9,----,atom No,15 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,1,0,0, The bond length =,1.089725 No,385,of,595,bonds atom No,16,----,atom No,23 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.75, ,1,0,.5, The bond length =,1.089725 No,386,of,595,bonds atom No,16,----,atom No,24 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.75, ,1,.5,0, The bond length =,1.089725 No,387,of,595,bonds atom No,11,----,atom No,19 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,0,.5,1, The bond length =,1.089725 No,388,of,595,bonds atom No,11,----,atom No,20 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,0,1,.5, The bond length =,1.089725 No,389,of,595,bonds atom No,10,----,atom No,13 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,0,0,1, The bond length =,1.089725 No,390,of,595,bonds atom No,3,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions 0,0,.5, ,.75,.75,.75, The bond length =,1.089725 No,391,of,595,bonds atom No,10,----,atom No,15 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,1,0,0, The bond length =,1.089725 No,392,of,595,bonds atom No,16,----,atom No,30 Fe at 8c Positions-----Al at 4a Positions .25,.75,.75, ,1,0,1, The bond length =,1.089725 No,393,of,595,bonds atom No,16,----,atom No,31 Fe at 8c Positions-----Al at 4a Positions .25,.75,.75, ,1,1,0, The bond length =,1.089725 No,394,of,595,bonds atom No,2,----,atom No,34 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,1,1,.5, The bond length =,1.089725 No,395,of,595,bonds atom No,5,----,atom No,16 Fe at 4b Positions-----Fe at 8c Positions .5,0,0, ,.25,.75,.75, The bond length =,1.089725 No,396,of,595,bonds atom No,1,----,atom No,18 Al at 4a Positions-----Fe at 8c Positions 0,0,0, ,.75,.75,.25, The bond length =,1.089725 No,397,of,595,bonds atom No,1,----,atom No,16 Al at 4a Positions-----Fe at 8c Positions 0,0,0, ,.25,.75,.75, The bond length =,1.089725 No,398,of,595,bonds atom No,1,----,atom No,17 Al at 4a Positions-----Fe at 8c Positions 0,0,0, ,.75,.25,.75, The bond length =,1.089725 No,399,of,595,bonds atom No,10,----,atom No,21 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,.5,0,1, The bond length =,1.089725 No,400,of,595,bonds atom No,17,----,atom No,20 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.75, ,0,1,.5, The bond length =,1.089725 No,401,of,595,bonds atom No,13,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions 0,0,1, ,.75,.75,.75, The bond length =,1.089725 No,402,of,595,bonds atom No,17,----,atom No,22 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.75, ,.5,1,0, The bond length =,1.089725 No,403,of,595,bonds atom No,9,----,atom No,22 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,.5,1,0, The bond length =,1.089725 No,404,of,595,bonds atom No,11,----,atom No,32 Fe at 8c Positions-----Fe at 4b Positions .75,.25,.25, ,.5,1,1, The bond length =,1.089725 No,405,of,595,bonds atom No,10,----,atom No,23 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,1,0,.5, The bond length =,1.089725 No,406,of,595,bonds atom No,3,----,atom No,18 Fe at 4b Positions-----Fe at 8c Positions 0,0,.5, ,.75,.75,.25, The bond length =,1.089725 No,407,of,595,bonds atom No,11,----,atom No,35 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,1,1,1, The bond length =,1.089725 No,408,of,595,bonds atom No,9,----,atom No,24 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.75, ,1,.5,0, The bond length =,1.089725 No,409,of,595,bonds atom No,17,----,atom No,29 Fe at 8c Positions-----Al at 4a Positions .75,.25,.75, ,0,1,1, The bond length =,1.089725 No,410,of,595,bonds atom No,4,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions 0,.5,0, ,.75,.75,.75, The bond length =,1.089725 No,411,of,595,bonds atom No,17,----,atom No,31 Fe at 8c Positions-----Al at 4a Positions .75,.25,.75, ,1,1,0, The bond length =,1.089725 No,412,of,595,bonds atom No,14,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions 0,1,0, ,.75,.75,.75, The bond length =,1.089725 No,413,of,595,bonds atom No,2,----,atom No,29 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,0,1,1, The bond length =,1.089725 No,414,of,595,bonds atom No,2,----,atom No,30 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,1,0,1, The bond length =,1.089725 No,415,of,595,bonds atom No,5,----,atom No,28 Fe at 4b Positions-----Fe at 8c Positions .5,0,0, ,.75,.75,.75, The bond length =,1.089725 No,416,of,595,bonds atom No,18,----,atom No,19 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.25, ,0,.5,1, The bond length =,1.089725 No,417,of,595,bonds atom No,2,----,atom No,31 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,1,1,0, The bond length =,1.089725 No,418,of,595,bonds atom No,18,----,atom No,21 Fe at 8c Positions-----Fe at 4b Positions .75,.75,.25, ,.5,0,1, The bond length =,1.089725 No,419,of,595,bonds atom No,2,----,atom No,32 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,.5,1,1, The bond length =,1.089725 No,420,of,595,bonds atom No,10,----,atom No,33 Fe at 8c Positions-----Fe at 4b Positions .25,.75,.25, ,1,.5,1, The bond length =,1.089725 No,421,of,595,bonds atom No,2,----,atom No,33 Fe at 8c Positions-----Fe at 4b Positions .25,.25,.25, ,1,.5,1, The bond length =,1.089725 No,422,of,595,bonds atom No,5,----,atom No,13 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,0,0,1, The bond length =,1.118034 No,423,of,595,bonds atom No,7,----,atom No,22 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,.5,1,0, The bond length =,1.118034 No,424,of,595,bonds atom No,14,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions 0,1,0, ,.5,1,1, The bond length =,1.118034 No,425,of,595,bonds atom No,22,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions .5,1,0, ,1,1,1, The bond length =,1.118034 No,426,of,595,bonds atom No,14,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions 0,1,0, ,1,1,.5, The bond length =,1.118034 No,427,of,595,bonds atom No,5,----,atom No,14 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,0,1,0, The bond length =,1.118034 No,428,of,595,bonds atom No,23,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions 1,0,.5, ,.5,1,.5, The bond length =,1.118034 No,429,of,595,bonds atom No,3,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,1,0,1, The bond length =,1.118034 No,430,of,595,bonds atom No,15,----,atom No,21 Al at 4a Positions-----Fe at 4b Positions 1,0,0, ,.5,0,1, The bond length =,1.118034 No,431,of,595,bonds atom No,15,----,atom No,22 Al at 4a Positions-----Fe at 4b Positions 1,0,0, ,.5,1,0, The bond length =,1.118034 No,432,of,595,bonds atom No,23,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions 1,0,.5, ,1,1,0, The bond length =,1.118034 No,433,of,595,bonds atom No,1,----,atom No,20 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,0,1,.5, The bond length =,1.118034 No,434,of,595,bonds atom No,1,----,atom No,21 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,.5,0,1, The bond length =,1.118034 No,435,of,595,bonds atom No,23,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions 1,0,.5, ,1,1,1, The bond length =,1.118034 No,436,of,595,bonds atom No,24,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions 1,.5,0, ,.5,.5,1, The bond length =,1.118034 No,437,of,595,bonds atom No,1,----,atom No,22 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,.5,1,0, The bond length =,1.118034 No,438,of,595,bonds atom No,1,----,atom No,23 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,1,0,.5, The bond length =,1.118034 No,439,of,595,bonds atom No,6,----,atom No,23 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,1,0,.5, The bond length =,1.118034 No,440,of,595,bonds atom No,24,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions 1,.5,0, ,1,0,1, The bond length =,1.118034 No,441,of,595,bonds atom No,7,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,.5,1,1, The bond length =,1.118034 No,442,of,595,bonds atom No,15,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions 1,0,0, ,1,.5,1, The bond length =,1.118034 No,443,of,595,bonds atom No,15,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions 1,0,0, ,1,1,.5, The bond length =,1.118034 No,444,of,595,bonds atom No,24,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions 1,.5,0, ,1,1,1, The bond length =,1.118034 No,445,of,595,bonds atom No,6,----,atom No,24 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,1,.5,0, The bond length =,1.118034 No,446,of,595,bonds atom No,7,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,1,1,.5, The bond length =,1.118034 No,447,of,595,bonds atom No,4,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,.5,.5,1, The bond length =,1.118034 No,448,of,595,bonds atom No,1,----,atom No,24 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,1,.5,0, The bond length =,1.118034 No,449,of,595,bonds atom No,4,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,1,.5,.5, The bond length =,1.118034 No,450,of,595,bonds atom No,5,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,.5,.5,1, The bond length =,1.118034 No,451,of,595,bonds atom No,5,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,.5,1,.5, The bond length =,1.118034 No,452,of,595,bonds atom No,3,----,atom No,14 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,0,1,0, The bond length =,1.118034 No,453,of,595,bonds atom No,6,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,1,.5,1, The bond length =,1.118034 No,454,of,595,bonds atom No,6,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions 0,.5,.5, ,1,1,.5, The bond length =,1.118034 No,455,of,595,bonds atom No,19,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions 0,.5,1, ,1,.5,.5, The bond length =,1.118034 No,456,of,595,bonds atom No,4,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,0,1,1, The bond length =,1.118034 No,457,of,595,bonds atom No,8,----,atom No,19 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,0,.5,1, The bond length =,1.118034 No,458,of,595,bonds atom No,19,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions 0,.5,1, ,1,0,1, The bond length =,1.118034 No,459,of,595,bonds atom No,5,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,1,0,1, The bond length =,1.118034 No,460,of,595,bonds atom No,8,----,atom No,21 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,.5,0,1, The bond length =,1.118034 No,461,of,595,bonds atom No,19,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions 0,.5,1, ,1,1,1, The bond length =,1.118034 No,462,of,595,bonds atom No,5,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,1,1,0, The bond length =,1.118034 No,463,of,595,bonds atom No,13,----,atom No,20 Al at 4a Positions-----Fe at 4b Positions 0,0,1, ,0,1,.5, The bond length =,1.118034 No,464,of,595,bonds atom No,4,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,1,1,0, The bond length =,1.118034 No,465,of,595,bonds atom No,20,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions 0,1,.5, ,1,.5,.5, The bond length =,1.118034 No,466,of,595,bonds atom No,13,----,atom No,23 Al at 4a Positions-----Fe at 4b Positions 0,0,1, ,1,0,.5, The bond length =,1.118034 No,467,of,595,bonds atom No,3,----,atom No,15 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,1,0,0, The bond length =,1.118034 No,468,of,595,bonds atom No,20,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions 0,1,.5, ,1,1,0, The bond length =,1.118034 No,469,of,595,bonds atom No,3,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,.5,1,.5, The bond length =,1.118034 No,470,of,595,bonds atom No,4,----,atom No,13 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,0,0,1, The bond length =,1.118034 No,471,of,595,bonds atom No,20,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions 0,1,.5, ,1,1,1, The bond length =,1.118034 No,472,of,595,bonds atom No,3,----,atom No,27 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,1,.5,.5, The bond length =,1.118034 No,473,of,595,bonds atom No,13,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions 0,0,1, ,.5,1,1, The bond length =,1.118034 No,474,of,595,bonds atom No,21,----,atom No,26 Fe at 4b Positions-----Al at 4a Positions .5,0,1, ,.5,1,.5, The bond length =,1.118034 No,475,of,595,bonds atom No,13,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions 0,0,1, ,1,.5,1, The bond length =,1.118034 No,476,of,595,bonds atom No,4,----,atom No,15 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,1,0,0, The bond length =,1.118034 No,477,of,595,bonds atom No,29,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions 0,1,1, ,1,.5,1, The bond length =,1.118034 No,478,of,595,bonds atom No,29,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions 0,1,1, ,1,1,.5, The bond length =,1.118034 No,479,of,595,bonds atom No,21,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions .5,0,1, ,0,1,1, The bond length =,1.118034 No,480,of,595,bonds atom No,30,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions 1,0,1, ,.5,1,1, The bond length =,1.118034 No,481,of,595,bonds atom No,1,----,atom No,19 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,0,.5,1, The bond length =,1.118034 No,482,of,595,bonds atom No,30,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions 1,0,1, ,1,1,.5, The bond length =,1.118034 No,483,of,595,bonds atom No,14,----,atom No,19 Al at 4a Positions-----Fe at 4b Positions 0,1,0, ,0,.5,1, The bond length =,1.118034 No,484,of,595,bonds atom No,31,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions 1,1,0, ,.5,1,1, The bond length =,1.118034 No,485,of,595,bonds atom No,31,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions 1,1,0, ,1,.5,1, The bond length =,1.118034 No,486,of,595,bonds atom No,8,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,.5,1,1, The bond length =,1.118034 No,487,of,595,bonds atom No,21,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions .5,0,1, ,1,1,1, The bond length =,1.118034 No,488,of,595,bonds atom No,8,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions .5,.5,0, ,1,.5,1, The bond length =,1.118034 No,489,of,595,bonds atom No,22,----,atom No,25 Fe at 4b Positions-----Al at 4a Positions .5,1,0, ,.5,.5,1, The bond length =,1.118034 No,490,of,595,bonds atom No,14,----,atom No,24 Al at 4a Positions-----Fe at 4b Positions 0,1,0, ,1,.5,0, The bond length =,1.118034 No,491,of,595,bonds atom No,3,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,0,1,1, The bond length =,1.118034 No,492,of,595,bonds atom No,7,----,atom No,20 Al at 4a Positions-----Fe at 4b Positions .5,0,.5, ,0,1,.5, The bond length =,1.118034 No,493,of,595,bonds atom No,22,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions .5,1,0, ,0,1,1, The bond length =,1.118034 No,494,of,595,bonds atom No,5,----,atom No,20 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,0,1,.5, The bond length =,1.224745 No,495,of,595,bonds atom No,25,----,atom No,31 Al at 4a Positions-----Al at 4a Positions .5,.5,1, ,1,1,0, The bond length =,1.224745 No,496,of,595,bonds atom No,14,----,atom No,27 Al at 4a Positions-----Al at 4a Positions 0,1,0, ,1,.5,.5, The bond length =,1.224745 No,497,of,595,bonds atom No,3,----,atom No,24 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,1,.5,0, The bond length =,1.224745 No,498,of,595,bonds atom No,1,----,atom No,25 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,.5,.5,1, The bond length =,1.224745 No,499,of,595,bonds atom No,3,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,.5,1,1, The bond length =,1.224745 No,500,of,595,bonds atom No,3,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,1,.5,1, The bond length =,1.224745 No,501,of,595,bonds atom No,21,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions .5,0,1, ,1,1,.5, The bond length =,1.224745 No,502,of,595,bonds atom No,6,----,atom No,30 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,1,0,1, The bond length =,1.224745 No,503,of,595,bonds atom No,26,----,atom No,30 Al at 4a Positions-----Al at 4a Positions .5,1,.5, ,1,0,1, The bond length =,1.224745 No,504,of,595,bonds atom No,22,----,atom No,23 Fe at 4b Positions-----Fe at 4b Positions .5,1,0, ,1,0,.5, The bond length =,1.224745 No,505,of,595,bonds atom No,6,----,atom No,31 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,1,1,0, The bond length =,1.224745 No,506,of,595,bonds atom No,1,----,atom No,26 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,.5,1,.5, The bond length =,1.224745 No,507,of,595,bonds atom No,6,----,atom No,15 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,1,0,0, The bond length =,1.224745 No,508,of,595,bonds atom No,3,----,atom No,22 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,.5,1,0, The bond length =,1.224745 No,509,of,595,bonds atom No,19,----,atom No,22 Fe at 4b Positions-----Fe at 4b Positions 0,.5,1, ,.5,1,0, The bond length =,1.224745 No,510,of,595,bonds atom No,27,----,atom No,29 Al at 4a Positions-----Al at 4a Positions 1,.5,.5, ,0,1,1, The bond length =,1.224745 No,511,of,595,bonds atom No,19,----,atom No,23 Fe at 4b Positions-----Fe at 4b Positions 0,.5,1, ,1,0,.5, The bond length =,1.224745 No,512,of,595,bonds atom No,6,----,atom No,35 Al at 4a Positions-----Al at 4a Positions 0,.5,.5, ,1,1,1, The bond length =,1.224745 No,513,of,595,bonds atom No,4,----,atom No,21 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,.5,0,1, The bond length =,1.224745 No,514,of,595,bonds atom No,22,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions .5,1,0, ,1,.5,1, The bond length =,1.224745 No,515,of,595,bonds atom No,15,----,atom No,25 Al at 4a Positions-----Al at 4a Positions 1,0,0, ,.5,.5,1, The bond length =,1.224745 No,516,of,595,bonds atom No,15,----,atom No,26 Al at 4a Positions-----Al at 4a Positions 1,0,0, ,.5,1,.5, The bond length =,1.224745 No,517,of,595,bonds atom No,7,----,atom No,29 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,0,1,1, The bond length =,1.224745 No,518,of,595,bonds atom No,4,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,.5,1,1, The bond length =,1.224745 No,519,of,595,bonds atom No,7,----,atom No,31 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,1,1,0, The bond length =,1.224745 No,520,of,595,bonds atom No,8,----,atom No,29 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,0,1,1, The bond length =,1.224745 No,521,of,595,bonds atom No,19,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions 0,.5,1, ,1,1,.5, The bond length =,1.224745 No,522,of,595,bonds atom No,13,----,atom No,26 Al at 4a Positions-----Al at 4a Positions 0,0,1, ,.5,1,.5, The bond length =,1.224745 No,523,of,595,bonds atom No,20,----,atom No,21 Fe at 4b Positions-----Fe at 4b Positions 0,1,.5, ,.5,0,1, The bond length =,1.224745 No,524,of,595,bonds atom No,23,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions 1,0,.5, ,.5,1,1, The bond length =,1.224745 No,525,of,595,bonds atom No,13,----,atom No,27 Al at 4a Positions-----Al at 4a Positions 0,0,1, ,1,.5,.5, The bond length =,1.224745 No,526,of,595,bonds atom No,20,----,atom No,24 Fe at 4b Positions-----Fe at 4b Positions 0,1,.5, ,1,.5,0, The bond length =,1.224745 No,527,of,595,bonds atom No,8,----,atom No,30 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,1,0,1, The bond length =,1.224745 No,528,of,595,bonds atom No,4,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,1,1,.5, The bond length =,1.224745 No,529,of,595,bonds atom No,1,----,atom No,27 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,1,.5,.5, The bond length =,1.224745 No,530,of,595,bonds atom No,5,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,1,.5,1, The bond length =,1.224745 No,531,of,595,bonds atom No,7,----,atom No,35 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,1,1,1, The bond length =,1.224745 No,532,of,595,bonds atom No,8,----,atom No,35 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,1,1,1, The bond length =,1.224745 No,533,of,595,bonds atom No,5,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,1,1,.5, The bond length =,1.224745 No,534,of,595,bonds atom No,24,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions 1,.5,0, ,.5,1,1, The bond length =,1.224745 No,535,of,595,bonds atom No,20,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions 0,1,.5, ,1,.5,1, The bond length =,1.224745 No,536,of,595,bonds atom No,7,----,atom No,14 Al at 4a Positions-----Al at 4a Positions .5,0,.5, ,0,1,0, The bond length =,1.224745 No,537,of,595,bonds atom No,4,----,atom No,23 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,1,0,.5, The bond length =,1.224745 No,538,of,595,bonds atom No,5,----,atom No,19 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,0,.5,1, The bond length =,1.224745 No,539,of,595,bonds atom No,21,----,atom No,24 Fe at 4b Positions-----Fe at 4b Positions .5,0,1, ,1,.5,0, The bond length =,1.224745 No,540,of,595,bonds atom No,8,----,atom No,13 Al at 4a Positions-----Al at 4a Positions .5,.5,0, ,0,0,1, The bond length =,1.224745 No,541,of,595,bonds atom No,14,----,atom No,25 Al at 4a Positions-----Al at 4a Positions 0,1,0, ,.5,.5,1, The bond length =,1.224745 No,542,of,595,bonds atom No,14,----,atom No,17 Al at 4a Positions-----Fe at 8c Positions 0,1,0, ,.75,.25,.75, The bond length =,1.299038 No,543,of,595,bonds atom No,9,----,atom No,31 Fe at 8c Positions-----Al at 4a Positions .25,.25,.75, ,1,1,0, The bond length =,1.299038 No,544,of,595,bonds atom No,2,----,atom No,35 Fe at 8c Positions-----Al at 4a Positions .25,.25,.25, ,1,1,1, The bond length =,1.299038 No,545,of,595,bonds atom No,11,----,atom No,29 Fe at 8c Positions-----Al at 4a Positions .75,.25,.25, ,0,1,1, The bond length =,1.299038 No,546,of,595,bonds atom No,1,----,atom No,28 Al at 4a Positions-----Fe at 8c Positions 0,0,0, ,.75,.75,.75, The bond length =,1.299038 No,547,of,595,bonds atom No,13,----,atom No,18 Al at 4a Positions-----Fe at 8c Positions 0,0,1, ,.75,.75,.25, The bond length =,1.299038 No,548,of,595,bonds atom No,10,----,atom No,30 Fe at 8c Positions-----Al at 4a Positions .25,.75,.25, ,1,0,1, The bond length =,1.299038 No,549,of,595,bonds atom No,15,----,atom No,16 Al at 4a Positions-----Fe at 8c Positions 1,0,0, ,.25,.75,.75, The bond length =,1.299038 No,550,of,595,bonds atom No,15,----,atom No,35 Al at 4a Positions-----Al at 4a Positions 1,0,0, ,1,1,1, The bond length =,1.414214 No,551,of,595,bonds atom No,14,----,atom No,15 Al at 4a Positions-----Al at 4a Positions 0,1,0, ,1,0,0, The bond length =,1.414214 No,552,of,595,bonds atom No,13,----,atom No,15 Al at 4a Positions-----Al at 4a Positions 0,0,1, ,1,0,0, The bond length =,1.414214 No,553,of,595,bonds atom No,30,----,atom No,31 Al at 4a Positions-----Al at 4a Positions 1,0,1, ,1,1,0, The bond length =,1.414214 No,554,of,595,bonds atom No,3,----,atom No,34 Fe at 4b Positions-----Fe at 4b Positions 0,0,.5, ,1,1,.5, The bond length =,1.414214 No,555,of,595,bonds atom No,5,----,atom No,32 Fe at 4b Positions-----Fe at 4b Positions .5,0,0, ,.5,1,1, The bond length =,1.414214 No,556,of,595,bonds atom No,1,----,atom No,31 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,1,1,0, The bond length =,1.414214 No,557,of,595,bonds atom No,1,----,atom No,29 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,0,1,1, The bond length =,1.414214 No,558,of,595,bonds atom No,14,----,atom No,35 Al at 4a Positions-----Al at 4a Positions 0,1,0, ,1,1,1, The bond length =,1.414214 No,559,of,595,bonds atom No,1,----,atom No,30 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,1,0,1, The bond length =,1.414214 No,560,of,595,bonds atom No,21,----,atom No,22 Fe at 4b Positions-----Fe at 4b Positions .5,0,1, ,.5,1,0, The bond length =,1.414214 No,561,of,595,bonds atom No,4,----,atom No,33 Fe at 4b Positions-----Fe at 4b Positions 0,.5,0, ,1,.5,1, The bond length =,1.414214 No,562,of,595,bonds atom No,13,----,atom No,14 Al at 4a Positions-----Al at 4a Positions 0,0,1, ,0,1,0, The bond length =,1.414214 No,563,of,595,bonds atom No,20,----,atom No,23 Fe at 4b Positions-----Fe at 4b Positions 0,1,.5, ,1,0,.5, The bond length =,1.414214 No,564,of,595,bonds atom No,19,----,atom No,24 Fe at 4b Positions-----Fe at 4b Positions 0,.5,1, ,1,.5,0, The bond length =,1.414214 No,565,of,595,bonds atom No,29,----,atom No,30 Al at 4a Positions-----Al at 4a Positions 0,1,1, ,1,0,1, The bond length =,1.414214 No,566,of,595,bonds atom No,29,----,atom No,31 Al at 4a Positions-----Al at 4a Positions 0,1,1, ,1,1,0, The bond length =,1.414214 No,567,of,595,bonds atom No,13,----,atom No,35 Al at 4a Positions-----Al at 4a Positions 0,0,1, ,1,1,1, The bond length =,1.414214 No,568,of,595,bonds atom No,1,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,1,1,.5, The bond length =,1.5 No,569,of,595,bonds atom No,15,----,atom No,19 Al at 4a Positions-----Fe at 4b Positions 1,0,0, ,0,.5,1, The bond length =,1.5 No,570,of,595,bonds atom No,15,----,atom No,20 Al at 4a Positions-----Fe at 4b Positions 1,0,0, ,0,1,.5, The bond length =,1.5 No,571,of,595,bonds atom No,14,----,atom No,23 Al at 4a Positions-----Fe at 4b Positions 0,1,0, ,1,0,.5, The bond length =,1.5 No,572,of,595,bonds atom No,4,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,1,1,1, The bond length =,1.5 No,573,of,595,bonds atom No,20,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions 0,1,.5, ,1,0,1, The bond length =,1.5 No,574,of,595,bonds atom No,5,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,1,1,1, The bond length =,1.5 No,575,of,595,bonds atom No,3,----,atom No,35 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,1,1,1, The bond length =,1.5 No,576,of,595,bonds atom No,13,----,atom No,34 Al at 4a Positions-----Fe at 4b Positions 0,0,1, ,1,1,.5, The bond length =,1.5 No,577,of,595,bonds atom No,13,----,atom No,22 Al at 4a Positions-----Fe at 4b Positions 0,0,1, ,.5,1,0, The bond length =,1.5 No,578,of,595,bonds atom No,24,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions 1,.5,0, ,0,1,1, The bond length =,1.5 No,579,of,595,bonds atom No,4,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions 0,.5,0, ,1,0,1, The bond length =,1.5 No,580,of,595,bonds atom No,22,----,atom No,30 Fe at 4b Positions-----Al at 4a Positions .5,1,0, ,1,0,1, The bond length =,1.5 No,581,of,595,bonds atom No,19,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions 0,.5,1, ,1,1,0, The bond length =,1.5 No,582,of,595,bonds atom No,13,----,atom No,24 Al at 4a Positions-----Fe at 4b Positions 0,0,1, ,1,.5,0, The bond length =,1.5 No,583,of,595,bonds atom No,5,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions .5,0,0, ,0,1,1, The bond length =,1.5 No,584,of,595,bonds atom No,14,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions 0,1,0, ,1,.5,1, The bond length =,1.5 No,585,of,595,bonds atom No,15,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions 1,0,0, ,.5,1,1, The bond length =,1.5 No,586,of,595,bonds atom No,3,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions 0,0,.5, ,1,1,0, The bond length =,1.5 No,587,of,595,bonds atom No,1,----,atom No,32 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,.5,1,1, The bond length =,1.5 No,588,of,595,bonds atom No,1,----,atom No,33 Al at 4a Positions-----Fe at 4b Positions 0,0,0, ,1,.5,1, The bond length =,1.5 No,589,of,595,bonds atom No,14,----,atom No,21 Al at 4a Positions-----Fe at 4b Positions 0,1,0, ,.5,0,1, The bond length =,1.5 No,590,of,595,bonds atom No,21,----,atom No,31 Fe at 4b Positions-----Al at 4a Positions .5,0,1, ,1,1,0, The bond length =,1.5 No,591,of,595,bonds atom No,23,----,atom No,29 Fe at 4b Positions-----Al at 4a Positions 1,0,.5, ,0,1,1, The bond length =,1.5 No,592,of,595,bonds atom No,13,----,atom No,31 Al at 4a Positions-----Al at 4a Positions 0,0,1, ,1,1,0, The bond length =,1.732051 No,593,of,595,bonds atom No,1,----,atom No,35 Al at 4a Positions-----Al at 4a Positions 0,0,0, ,1,1,1, The bond length =,1.732051 No,594,of,595,bonds atom No,14,----,atom No,30 Al at 4a Positions-----Al at 4a Positions 0,1,0, ,1,0,1, The bond length =,1.732051 No,595,of,595,bonds atom No,15,----,atom No,29 Al at 4a Positions-----Al at 4a Positions 1,0,0, ,0,1,1, The bond length =,1.732051 The coordination number of every atom in the unit cell bond No,1, the bond length =,.4330127 atom No,1 0,0,0, , its CN in the unit cell =,1 atom No,2 0,0,.5, , its CN in the unit cell =,2 atom No,3 0,0,1, , its CN in the unit cell =,1 atom No,4 0,.5,0, , its CN in the unit cell =,2 atom No,5 0,.5,.5, , its CN in the unit cell =,4 atom No,6 0,.5,1, , its CN in the unit cell =,2 atom No,7 0,1,0, , its CN in the unit cell =,1 atom No,8 0,1,.5, , its CN in the unit cell =,2 atom No,9 0,1,1, , its CN in the unit cell =,1 atom No,10 .25,.25,.25, , its CN in the unit cell =,8 atom No,11 .25,.25,.75, , its CN in the unit cell =,8 atom No,12 .25,.75,.25, , its CN in the unit cell =,8 atom No,13 .25,.75,.75, , its CN in the unit cell =,8 atom No,14 .5,0,0, , its CN in the unit cell =,2 atom No,15 .5,0,.5, , its CN in the unit cell =,4 atom No,16 .5,0,1, , its CN in the unit cell =,2 atom No,17 .5,.5,0, , its CN in the unit cell =,4 atom No,18 .5,.5,.5, , its CN in the unit cell =,8 atom No,19 .5,.5,1, , its CN in the unit cell =,4 atom No,20 .5,1,0, , its CN in the unit cell =,2 atom No,21 .5,1,.5, , its CN in the unit cell =,4 atom No,22 .5,1,1, , its CN in the unit cell =,2 atom No,23 .75,.25,.25, , its CN in the unit cell =,8 atom No,24 .75,.25,.75, , its CN in the unit cell =,8 atom No,25 .75,.75,.25, , its CN in the unit cell =,8 atom No,26 .75,.75,.75, , its CN in the unit cell =,8 atom No,27 1,0,0, , its CN in the unit cell =,1 atom No,28 1,0,.5, , its CN in the unit cell =,2 atom No,29 1,0,1, , its CN in the unit cell =,1 atom No,30 1,.5,0, , its CN in the unit cell =,2 atom No,31 1,.5,.5, , its CN in the unit cell =,4 atom No,32 1,.5,1, , its CN in the unit cell =,2 atom No,33 1,1,0, , its CN in the unit cell =,1 atom No,34 1,1,.5, , its CN in the unit cell =,2 atom No,35 1,1,1, , its CN in the unit cell =,1 bond No,2, the bond length =,.5 atom No,1 0,0,0, , its CN in the unit cell =,3 atom No,2 0,0,.5, , its CN in the unit cell =,4 atom No,3 0,0,1, , its CN in the unit cell =,3 atom No,4 0,.5,0, , its CN in the unit cell =,4 atom No,5 0,.5,.5, , its CN in the unit cell =,5 atom No,6 0,.5,1, , its CN in the unit cell =,4 atom No,7 0,1,0, , its CN in the unit cell =,3 atom No,8 0,1,.5, , its CN in the unit cell =,4 atom No,9 0,1,1, , its CN in the unit cell =,3 atom No,10 .25,.25,.25, , its CN in the unit cell =,3 atom No,11 .25,.25,.75, , its CN in the unit cell =,3 atom No,12 .25,.75,.25, , its CN in the unit cell =,3 atom No,13 .25,.75,.75, , its CN in the unit cell =,3 atom No,14 .5,0,0, , its CN in the unit cell =,4 atom No,15 .5,0,.5, , its CN in the unit cell =,5 atom No,16 .5,0,1, , its CN in the unit cell =,4 atom No,17 .5,.5,0, , its CN in the unit cell =,5 atom No,18 .5,.5,.5, , its CN in the unit cell =,6 atom No,19 .5,.5,1, , its CN in the unit cell =,5 atom No,20 .5,1,0, , its CN in the unit cell =,4 atom No,21 .5,1,.5, , its CN in the unit cell =,5 atom No,22 .5,1,1, , its CN in the unit cell =,4 atom No,23 .75,.25,.25, , its CN in the unit cell =,3 atom No,24 .75,.25,.75, , its CN in the unit cell =,3 atom No,25 .75,.75,.25, , its CN in the unit cell =,3 atom No,26 .75,.75,.75, , its CN in the unit cell =,3 atom No,27 1,0,0, , its CN in the unit cell =,3 atom No,28 1,0,.5, , its CN in the unit cell =,4 atom No,29 1,0,1, , its CN in the unit cell =,3 atom No,30 1,.5,0, , its CN in the unit cell =,4 atom No,31 1,.5,.5, , its CN in the unit cell =,5 atom No,32 1,.5,1, , its CN in the unit cell =,4 atom No,33 1,1,0, , its CN in the unit cell =,3 atom No,34 1,1,.5, , its CN in the unit cell =,4 atom No,35 1,1,1, , its CN in the unit cell =,3 bond No,3, the bond length =,.7071068 atom No,1 0,0,0, , its CN in the unit cell =,3 atom No,2 0,0,.5, , its CN in the unit cell =,5 atom No,3 0,0,1, , its CN in the unit cell =,3 atom No,4 0,.5,0, , its CN in the unit cell =,5 atom No,5 0,.5,.5, , its CN in the unit cell =,8 atom No,6 0,.5,1, , its CN in the unit cell =,5 atom No,7 0,1,0, , its CN in the unit cell =,3 atom No,8 0,1,.5, , its CN in the unit cell =,5 atom No,9 0,1,1, , its CN in the unit cell =,3 atom No,10 .25,.25,.25, , its CN in the unit cell =,3 atom No,11 .25,.25,.75, , its CN in the unit cell =,3 atom No,12 .25,.75,.25, , its CN in the unit cell =,3 atom No,13 .25,.75,.75, , its CN in the unit cell =,3 atom No,14 .5,0,0, , its CN in the unit cell =,5 atom No,15 .5,0,.5, , its CN in the unit cell =,8 atom No,16 .5,0,1, , its CN in the unit cell =,5 atom No,17 .5,.5,0, , its CN in the unit cell =,8 atom No,18 .5,.5,.5, , its CN in the unit cell =,12 atom No,19 .5,.5,1, , its CN in the unit cell =,8 atom No,20 .5,1,0, , its CN in the unit cell =,5 atom No,21 .5,1,.5, , its CN in the unit cell =,8 atom No,22 .5,1,1, , its CN in the unit cell =,5 atom No,23 .75,.25,.25, , its CN in the unit cell =,3 atom No,24 .75,.25,.75, , its CN in the unit cell =,3 atom No,25 .75,.75,.25, , its CN in the unit cell =,3 atom No,26 .75,.75,.75, , its CN in the unit cell =,3 atom No,27 1,0,0, , its CN in the unit cell =,3 atom No,28 1,0,.5, , its CN in the unit cell =,5 atom No,29 1,0,1, , its CN in the unit cell =,3 atom No,30 1,.5,0, , its CN in the unit cell =,5 atom No,31 1,.5,.5, , its CN in the unit cell =,8 atom No,32 1,.5,1, , its CN in the unit cell =,5 atom No,33 1,1,0, , its CN in the unit cell =,3 atom No,34 1,1,.5, , its CN in the unit cell =,5 atom No,35 1,1,1, , its CN in the unit cell =,3 bond No,4, the bond length =,.8291562 atom No,1 0,0,0, , its CN in the unit cell =,3 atom No,2 0,0,.5, , its CN in the unit cell =,4 atom No,3 0,0,1, , its CN in the unit cell =,3 atom No,4 0,.5,0, , its CN in the unit cell =,4 atom No,5 0,.5,.5, , its CN in the unit cell =,4 atom No,6 0,.5,1, , its CN in the unit cell =,4 atom No,7 0,1,0, , its CN in the unit cell =,3 atom No,8 0,1,.5, , its CN in the unit cell =,4 atom No,9 0,1,1, , its CN in the unit cell =,3 atom No,10 .25,.25,.25, , its CN in the unit cell =,12 atom No,11 .25,.25,.75, , its CN in the unit cell =,12 atom No,12 .25,.75,.25, , its CN in the unit cell =,12 atom No,13 .25,.75,.75, , its CN in the unit cell =,12 atom No,14 .5,0,0, , its CN in the unit cell =,4 atom No,15 .5,0,.5, , its CN in the unit cell =,4 atom No,16 .5,0,1, , its CN in the unit cell =,4 atom No,17 .5,.5,0, , its CN in the unit cell =,4 atom No,18 .5,.5,1, , its CN in the unit cell =,4 atom No,19 .5,1,0, , its CN in the unit cell =,4 atom No,20 .5,1,.5, , its CN in the unit cell =,4 atom No,21 .5,1,1, , its CN in the unit cell =,4 atom No,22 .75,.25,.25, , its CN in the unit cell =,12 atom No,23 .75,.25,.75, , its CN in the unit cell =,12 atom No,24 .75,.75,.25, , its CN in the unit cell =,12 atom No,25 .75,.75,.75, , its CN in the unit cell =,12 atom No,26 1,0,0, , its CN in the unit cell =,3 atom No,27 1,0,.5, , its CN in the unit cell =,4 atom No,28 1,0,1, , its CN in the unit cell =,3 atom No,29 1,.5,0, , its CN in the unit cell =,4 atom No,30 1,.5,.5, , its CN in the unit cell =,4 atom No,31 1,.5,1, , its CN in the unit cell =,4 atom No,32 1,1,0, , its CN in the unit cell =,3 atom No,33 1,1,.5, , its CN in the unit cell =,4 atom No,34 1,1,1, , its CN in the unit cell =,3 bond No,5, the bond length =,.8660254 atom No,1 0,0,0, , its CN in the unit cell =,1 atom No,2 0,0,.5, , its CN in the unit cell =,2 atom No,3 0,0,1, , its CN in the unit cell =,1 atom No,4 0,.5,0, , its CN in the unit cell =,2 atom No,5 0,.5,.5, , its CN in the unit cell =,4 atom No,6 0,.5,1, , its CN in the unit cell =,2 atom No,7 0,1,0, , its CN in the unit cell =,1 atom No,8 0,1,.5, , its CN in the unit cell =,2 atom No,9 0,1,1, , its CN in the unit cell =,1 atom No,10 .25,.25,.25, , its CN in the unit cell =,1 atom No,11 .25,.25,.75, , its CN in the unit cell =,1 atom No,12 .25,.75,.25, , its CN in the unit cell =,1 atom No,13 .25,.75,.75, , its CN in the unit cell =,1 atom No,14 .5,0,0, , its CN in the unit cell =,2 atom No,15 .5,0,.5, , its CN in the unit cell =,4 atom No,16 .5,0,1, , its CN in the unit cell =,2 atom No,17 .5,.5,0, , its CN in the unit cell =,4 atom No,18 .5,.5,.5, , its CN in the unit cell =,8 atom No,19 .5,.5,1, , its CN in the unit cell =,4 atom No,20 .5,1,0, , its CN in the unit cell =,2 atom No,21 .5,1,.5, , its CN in the unit cell =,4 atom No,22 .5,1,1, , its CN in the unit cell =,2 atom No,23 .75,.25,.25, , its CN in the unit cell =,1 atom No,24 .75,.25,.75, , its CN in the unit cell =,1 atom No,25 .75,.75,.25, , its CN in the unit cell =,1 atom No,26 .75,.75,.75, , its CN in the unit cell =,1 atom No,27 1,0,0, , its CN in the unit cell =,1 atom No,28 1,0,.5, , its CN in the unit cell =,2 atom No,29 1,0,1, , its CN in the unit cell =,1 atom No,30 1,.5,0, , its CN in the unit cell =,2 atom No,31 1,.5,.5, , its CN in the unit cell =,4 atom No,32 1,.5,1, , its CN in the unit cell =,2 atom No,33 1,1,0, , its CN in the unit cell =,1 atom No,34 1,1,.5, , its CN in the unit cell =,2 atom No,35 1,1,1, , its CN in the unit cell =,1 bond No,6, the bond length =,1 atom No,1 0,0,0, , its CN in the unit cell =,3 atom No,2 0,0,.5, , its CN in the unit cell =,2 atom No,3 0,0,1, , its CN in the unit cell =,3 atom No,4 0,.5,0, , its CN in the unit cell =,2 atom No,5 0,.5,.5, , its CN in the unit cell =,1 atom No,6 0,.5,1, , its CN in the unit cell =,2 atom No,7 0,1,0, , its CN in the unit cell =,3 atom No,8 0,1,.5, , its CN in the unit cell =,2 atom No,9 0,1,1, , its CN in the unit cell =,3 atom No,10 .5,0,0, , its CN in the unit cell =,2 atom No,11 .5,0,.5, , its CN in the unit cell =,1 atom No,12 .5,0,1, , its CN in the unit cell =,2 atom No,13 .5,.5,0, , its CN in the unit cell =,1 atom No,14 .5,.5,1, , its CN in the unit cell =,1 atom No,15 .5,1,0, , its CN in the unit cell =,2 atom No,16 .5,1,.5, , its CN in the unit cell =,1 atom No,17 .5,1,1, , its CN in the unit cell =,2 atom No,18 1,0,0, , its CN in the unit cell =,3 atom No,19 1,0,.5, , its CN in the unit cell =,2 atom No,20 1,0,1, , its CN in the unit cell =,3 atom No,21 1,.5,0, , its CN in the unit cell =,2 atom No,22 1,.5,.5, , its CN in the unit cell =,1 atom No,23 1,.5,1, , its CN in the unit cell =,2 atom No,24 1,1,0, , its CN in the unit cell =,3 atom No,25 1,1,.5, , its CN in the unit cell =,2 atom No,26 1,1,1, , its CN in the unit cell =,3 bond No,7, the bond length =,1.089725 atom No,1 0,0,0, , its CN in the unit cell =,3 atom No,2 0,0,.5, , its CN in the unit cell =,2 atom No,3 0,0,1, , its CN in the unit cell =,3 atom No,4 0,.5,0, , its CN in the unit cell =,2 atom No,5 0,.5,1, , its CN in the unit cell =,2 atom No,6 0,1,0, , its CN in the unit cell =,3 atom No,7 0,1,.5, , its CN in the unit cell =,2 atom No,8 0,1,1, , its CN in the unit cell =,3 atom No,9 .25,.25,.25, , its CN in the unit cell =,6 atom No,10 .25,.25,.75, , its CN in the unit cell =,6 atom No,11 .25,.75,.25, , its CN in the unit cell =,6 atom No,12 .25,.75,.75, , its CN in the unit cell =,6 atom No,13 .5,0,0, , its CN in the unit cell =,2 atom No,14 .5,0,1, , its CN in the unit cell =,2 atom No,15 .5,1,0, , its CN in the unit cell =,2 atom No,16 .5,1,1, , its CN in the unit cell =,2 atom No,17 .75,.25,.25, , its CN in the unit cell =,6 atom No,18 .75,.25,.75, , its CN in the unit cell =,6 atom No,19 .75,.75,.25, , its CN in the unit cell =,6 atom No,20 .75,.75,.75, , its CN in the unit cell =,6 atom No,21 1,0,0, , its CN in the unit cell =,3 atom No,22 1,0,.5, , its CN in the unit cell =,2 atom No,23 1,0,1, , its CN in the unit cell =,3 atom No,24 1,.5,0, , its CN in the unit cell =,2 atom No,25 1,.5,1, , its CN in the unit cell =,2 atom No,26 1,1,0, , its CN in the unit cell =,3 atom No,27 1,1,.5, , its CN in the unit cell =,2 atom No,28 1,1,1, , its CN in the unit cell =,3 bond No,8, the bond length =,1.118034 atom No,1 0,0,0, , its CN in the unit cell =,6 atom No,2 0,0,.5, , its CN in the unit cell =,6 atom No,3 0,0,1, , its CN in the unit cell =,6 atom No,4 0,.5,0, , its CN in the unit cell =,6 atom No,5 0,.5,.5, , its CN in the unit cell =,4 atom No,6 0,.5,1, , its CN in the unit cell =,6 atom No,7 0,1,0, , its CN in the unit cell =,6 atom No,8 0,1,.5, , its CN in the unit cell =,6 atom No,9 0,1,1, , its CN in the unit cell =,6 atom No,10 .5,0,0, , its CN in the unit cell =,6 atom No,11 .5,0,.5, , its CN in the unit cell =,4 atom No,12 .5,0,1, , its CN in the unit cell =,6 atom No,13 .5,.5,0, , its CN in the unit cell =,4 atom No,14 .5,.5,1, , its CN in the unit cell =,4 atom No,15 .5,1,0, , its CN in the unit cell =,6 atom No,16 .5,1,.5, , its CN in the unit cell =,4 atom No,17 .5,1,1, , its CN in the unit cell =,6 atom No,18 1,0,0, , its CN in the unit cell =,6 atom No,19 1,0,.5, , its CN in the unit cell =,6 atom No,20 1,0,1, , its CN in the unit cell =,6 atom No,21 1,.5,0, , its CN in the unit cell =,6 atom No,22 1,.5,.5, , its CN in the unit cell =,4 atom No,23 1,.5,1, , its CN in the unit cell =,6 atom No,24 1,1,0, , its CN in the unit cell =,6 atom No,25 1,1,.5, , its CN in the unit cell =,6 atom No,26 1,1,1, , its CN in the unit cell =,6 bond No,9, the bond length =,1.224745 atom No,1 0,0,0, , its CN in the unit cell =,3 atom No,2 0,0,.5, , its CN in the unit cell =,4 atom No,3 0,0,1, , its CN in the unit cell =,3 atom No,4 0,.5,0, , its CN in the unit cell =,4 atom No,5 0,.5,.5, , its CN in the unit cell =,4 atom No,6 0,.5,1, , its CN in the unit cell =,4 atom No,7 0,1,0, , its CN in the unit cell =,3 atom No,8 0,1,.5, , its CN in the unit cell =,4 atom No,9 0,1,1, , its CN in the unit cell =,3 atom No,10 .5,0,0, , its CN in the unit cell =,4 atom No,11 .5,0,.5, , its CN in the unit cell =,4 atom No,12 .5,0,1, , its CN in the unit cell =,4 atom No,13 .5,.5,0, , its CN in the unit cell =,4 atom No,14 .5,.5,1, , its CN in the unit cell =,4 atom No,15 .5,1,0, , its CN in the unit cell =,4 atom No,16 .5,1,.5, , its CN in the unit cell =,4 atom No,17 .5,1,1, , its CN in the unit cell =,4 atom No,18 1,0,0, , its CN in the unit cell =,3 atom No,19 1,0,.5, , its CN in the unit cell =,4 atom No,20 1,0,1, , its CN in the unit cell =,3 atom No,21 1,.5,0, , its CN in the unit cell =,4 atom No,22 1,.5,.5, , its CN in the unit cell =,4 atom No,23 1,.5,1, , its CN in the unit cell =,4 atom No,24 1,1,0, , its CN in the unit cell =,3 atom No,25 1,1,.5, , its CN in the unit cell =,4 atom No,26 1,1,1, , its CN in the unit cell =,3 bond No,10, the bond length =,1.299038 atom No,1 0,0,0, , its CN in the unit cell =,1 atom No,2 0,0,1, , its CN in the unit cell =,1 atom No,3 0,1,0, , its CN in the unit cell =,1 atom No,4 0,1,1, , its CN in the unit cell =,1 atom No,5 .25,.25,.25, , its CN in the unit cell =,1 atom No,6 .25,.25,.75, , its CN in the unit cell =,1 atom No,7 .25,.75,.25, , its CN in the unit cell =,1 atom No,8 .25,.75,.75, , its CN in the unit cell =,1 atom No,9 .75,.25,.25, , its CN in the unit cell =,1 atom No,10 .75,.25,.75, , its CN in the unit cell =,1 atom No,11 .75,.75,.25, , its CN in the unit cell =,1 atom No,12 .75,.75,.75, , its CN in the unit cell =,1 atom No,13 1,0,0, , its CN in the unit cell =,1 atom No,14 1,0,1, , its CN in the unit cell =,1 atom No,15 1,1,0, , its CN in the unit cell =,1 atom No,16 1,1,1, , its CN in the unit cell =,1 bond No,11, the bond length =,1.414214 atom No,1 0,0,0, , its CN in the unit cell =,3 atom No,2 0,0,.5, , its CN in the unit cell =,1 atom No,3 0,0,1, , its CN in the unit cell =,3 atom No,4 0,.5,0, , its CN in the unit cell =,1 atom No,5 0,.5,1, , its CN in the unit cell =,1 atom No,6 0,1,0, , its CN in the unit cell =,3 atom No,7 0,1,.5, , its CN in the unit cell =,1 atom No,8 0,1,1, , its CN in the unit cell =,3 atom No,9 .5,0,0, , its CN in the unit cell =,1 atom No,10 .5,0,1, , its CN in the unit cell =,1 atom No,11 .5,1,0, , its CN in the unit cell =,1 atom No,12 .5,1,1, , its CN in the unit cell =,1 atom No,13 1,0,0, , its CN in the unit cell =,3 atom No,14 1,0,.5, , its CN in the unit cell =,1 atom No,15 1,0,1, , its CN in the unit cell =,3 atom No,16 1,.5,0, , its CN in the unit cell =,1 atom No,17 1,.5,1, , its CN in the unit cell =,1 atom No,18 1,1,0, , its CN in the unit cell =,3 atom No,19 1,1,.5, , its CN in the unit cell =,1 atom No,20 1,1,1, , its CN in the unit cell =,3 bond No,12, the bond length =,1.5 atom No,1 0,0,0, , its CN in the unit cell =,3 atom No,2 0,0,.5, , its CN in the unit cell =,2 atom No,3 0,0,1, , its CN in the unit cell =,3 atom No,4 0,.5,0, , its CN in the unit cell =,2 atom No,5 0,.5,1, , its CN in the unit cell =,2 atom No,6 0,1,0, , its CN in the unit cell =,3 atom No,7 0,1,.5, , its CN in the unit cell =,2 atom No,8 0,1,1, , its CN in the unit cell =,3 atom No,9 .5,0,0, , its CN in the unit cell =,2 atom No,10 .5,0,1, , its CN in the unit cell =,2 atom No,11 .5,1,0, , its CN in the unit cell =,2 atom No,12 .5,1,1, , its CN in the unit cell =,2 atom No,13 1,0,0, , its CN in the unit cell =,3 atom No,14 1,0,.5, , its CN in the unit cell =,2 atom No,15 1,0,1, , its CN in the unit cell =,3 atom No,16 1,.5,0, , its CN in the unit cell =,2 atom No,17 1,.5,1, , its CN in the unit cell =,2 atom No,18 1,1,0, , its CN in the unit cell =,3 atom No,19 1,1,.5, , its CN in the unit cell =,2 atom No,20 1,1,1, , its CN in the unit cell =,3 bond No,13, the bond length =,1.732051 atom No,1 0,0,0, , its CN in the unit cell =,1 atom No,2 0,0,1, , its CN in the unit cell =,1 atom No,3 0,1,0, , its CN in the unit cell =,1 atom No,4 0,1,1, , its CN in the unit cell =,1 atom No,5 1,0,0, , its CN in the unit cell =,1 atom No,6 1,0,1, , its CN in the unit cell =,1 atom No,7 1,1,0, , its CN in the unit cell =,1 atom No,8 1,1,1, , its CN in the unit cell =,1
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