# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  AlH3 beta-alane

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3_cF64_227_c_f-001

# Last updated on 2024/08/01

data_Al16D48
_pd_phase_name Al16D48
_cell_length_a  9.0037000000
_cell_length_b  9.0037000000
_cell_length_c  9.0037000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fd-3m'
_symmetry_Int_Tables_Number  227
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+3/4,-y+1/4,z+1/2
  3  -x+1/4,y+1/2,-z+3/4
  4  x+1/2,-y+3/4,-z+1/4
  5  z,x,y
  6  z+1/2,-x+3/4,-y+1/4
  7  -z+3/4,-x+1/4,y+1/2
  8  -z+1/4,x+1/2,-y+3/4
  9  y,z,x
  10  -y+1/4,z+1/2,-x+3/4
  11  y+1/2,-z+3/4,-x+1/4
  12  -y+3/4,-z+1/4,x+1/2
  13  y+3/4,x+1/4,-z+1/2
  14  -y,-x,-z
  15  y+1/4,-x+1/2,z+3/4
  16  -y+1/2,x+3/4,z+1/4
  17  x+3/4,z+1/4,-y+1/2
  18  -x+1/2,z+3/4,y+1/4
  19  -x,-z,-y
  20  x+1/4,-z+1/2,y+3/4
  21  z+3/4,y+1/4,-x+1/2
  22  z+1/4,-y+1/2,x+3/4
  23  -z+1/2,y+3/4,x+1/4
  24  -z,-y,-x
  25  -x,-y,-z
  26  x+1/4,y+3/4,-z+1/2
  27  x+3/4,-y+1/2,z+1/4
  28  -x+1/2,y+1/4,z+3/4
  29  -z,-x,-y
  30  -z+1/2,x+1/4,y+3/4
  31  z+1/4,x+3/4,-y+1/2
  32  z+3/4,-x+1/2,y+1/4
  33  -y,-z,-x
  34  y+3/4,-z+1/2,x+1/4
  35  -y+1/2,z+1/4,x+3/4
  36  y+1/4,z+3/4,-x+1/2
  37  -y+1/4,-x+3/4,z+1/2
  38  y,x,z
  39  -y+3/4,x+1/2,-z+1/4
  40  y+1/2,-x+1/4,-z+3/4
  41  -x+1/4,-z+3/4,y+1/2
  42  x+1/2,-z+1/4,-y+3/4
  43  x,z,y
  44  -x+3/4,z+1/2,-y+1/4
  45  -z+1/4,-y+3/4,x+1/2
  46  -z+3/4,y+1/2,-x+1/4
  47  z+1/2,-y+1/4,-x+3/4
  48  z,y,x
  49  x,y+1/2,z+1/2
  50  -x+3/4,-y+3/4,z
  51  -x+1/4,y,-z+1/4
  52  x+1/2,-y+1/4,-z+3/4
  53  z,x+1/2,y+1/2
  54  z+1/2,-x+1/4,-y+3/4
  55  -z+3/4,-x+3/4,y
  56  -z+1/4,x,-y+1/4
  57  y,z+1/2,x+1/2
  58  -y+1/4,z,-x+1/4
  59  y+1/2,-z+1/4,-x+3/4
  60  -y+3/4,-z+3/4,x
  61  y+3/4,x+3/4,-z
  62  -y,-x+1/2,-z+1/2
  63  y+1/4,-x,z+1/4
  64  -y+1/2,x+1/4,z+3/4
  65  x+3/4,z+3/4,-y
  66  -x+1/2,z+1/4,y+3/4
  67  -x,-z+1/2,-y+1/2
  68  x+1/4,-z,y+1/4
  69  z+3/4,y+3/4,-x
  70  z+1/4,-y,x+1/4
  71  -z+1/2,y+1/4,x+3/4
  72  -z,-y+1/2,-x+1/2
  73  -x,-y+1/2,-z+1/2
  74  x+1/4,y+1/4,-z
  75  x+3/4,-y,z+3/4
  76  -x+1/2,y+3/4,z+1/4
  77  -z,-x+1/2,-y+1/2
  78  -z+1/2,x+3/4,y+1/4
  79  z+1/4,x+1/4,-y
  80  z+3/4,-x,y+3/4
  81  -y,-z+1/2,-x+1/2
  82  y+3/4,-z,x+3/4
  83  -y+1/2,z+3/4,x+1/4
  84  y+1/4,z+1/4,-x
  85  -y+1/4,-x+1/4,z
  86  y,x+1/2,z+1/2
  87  -y+3/4,x,-z+3/4
  88  y+1/2,-x+3/4,-z+1/4
  89  -x+1/4,-z+1/4,y
  90  x+1/2,-z+3/4,-y+1/4
  91  x,z+1/2,y+1/2
  92  -x+3/4,z,-y+3/4
  93  -z+1/4,-y+1/4,x
  94  -z+3/4,y,-x+3/4
  95  z+1/2,-y+3/4,-x+1/4
  96  z,y+1/2,x+1/2
  97  x+1/2,y,z+1/2
  98  -x+1/4,-y+1/4,z
  99  -x+3/4,y+1/2,-z+1/4
  100  x,-y+3/4,-z+3/4
  101  z+1/2,x,y+1/2
  102  z,-x+3/4,-y+3/4
  103  -z+1/4,-x+1/4,y
  104  -z+3/4,x+1/2,-y+1/4
  105  y+1/2,z,x+1/2
  106  -y+3/4,z+1/2,-x+1/4
  107  y,-z+3/4,-x+3/4
  108  -y+1/4,-z+1/4,x
  109  y+1/4,x+1/4,-z
  110  -y+1/2,-x,-z+1/2
  111  y+3/4,-x+1/2,z+1/4
  112  -y,x+3/4,z+3/4
  113  x+1/4,z+1/4,-y
  114  -x,z+3/4,y+3/4
  115  -x+1/2,-z,-y+1/2
  116  x+3/4,-z+1/2,y+1/4
  117  z+1/4,y+1/4,-x
  118  z+3/4,-y+1/2,x+1/4
  119  -z,y+3/4,x+3/4
  120  -z+1/2,-y,-x+1/2
  121  -x+1/2,-y,-z+1/2
  122  x+3/4,y+3/4,-z
  123  x+1/4,-y+1/2,z+3/4
  124  -x,y+1/4,z+1/4
  125  -z+1/2,-x,-y+1/2
  126  -z,x+1/4,y+1/4
  127  z+3/4,x+3/4,-y
  128  z+1/4,-x+1/2,y+3/4
  129  -y+1/2,-z,-x+1/2
  130  y+1/4,-z+1/2,x+3/4
  131  -y,z+1/4,x+1/4
  132  y+3/4,z+3/4,-x
  133  -y+3/4,-x+3/4,z
  134  y+1/2,x,z+1/2
  135  -y+1/4,x+1/2,-z+3/4
  136  y,-x+1/4,-z+1/4
  137  -x+3/4,-z+3/4,y
  138  x,-z+1/4,-y+1/4
  139  x+1/2,z,y+1/2
  140  -x+1/4,z+1/2,-y+3/4
  141  -z+3/4,-y+3/4,x
  142  -z+1/4,y+1/2,-x+3/4
  143  z,-y+1/4,-x+1/4
  144  z+1/2,y,x+1/2
  145  x+1/2,y+1/2,z
  146  -x+1/4,-y+3/4,z+1/2
  147  -x+3/4,y,-z+3/4
  148  x,-y+1/4,-z+1/4
  149  z+1/2,x+1/2,y
  150  z,-x+1/4,-y+1/4
  151  -z+1/4,-x+3/4,y+1/2
  152  -z+3/4,x,-y+3/4
  153  y+1/2,z+1/2,x
  154  -y+3/4,z,-x+3/4
  155  y,-z+1/4,-x+1/4
  156  -y+1/4,-z+3/4,x+1/2
  157  y+1/4,x+3/4,-z+1/2
  158  -y+1/2,-x+1/2,-z
  159  y+3/4,-x,z+3/4
  160  -y,x+1/4,z+1/4
  161  x+1/4,z+3/4,-y+1/2
  162  -x,z+1/4,y+1/4
  163  -x+1/2,-z+1/2,-y
  164  x+3/4,-z,y+3/4
  165  z+1/4,y+3/4,-x+1/2
  166  z+3/4,-y,x+3/4
  167  -z,y+1/4,x+1/4
  168  -z+1/2,-y+1/2,-x
  169  -x+1/2,-y+1/2,-z
  170  x+3/4,y+1/4,-z+1/2
  171  x+1/4,-y,z+1/4
  172  -x,y+3/4,z+3/4
  173  -z+1/2,-x+1/2,-y
  174  -z,x+3/4,y+3/4
  175  z+3/4,x+1/4,-y+1/2
  176  z+1/4,-x,y+1/4
  177  -y+1/2,-z+1/2,-x
  178  y+1/4,-z,x+1/4
  179  -y,z+3/4,x+3/4
  180  y+3/4,z+1/4,-x+1/2
  181  -y+3/4,-x+1/4,z+1/2
  182  y+1/2,x+1/2,z
  183  -y+1/4,x,-z+1/4
  184  y,-x+3/4,-z+3/4
  185  -x+3/4,-z+1/4,y+1/2
  186  x,-z+3/4,-y+3/4
  187  x+1/2,z+1/2,y
  188  -x+1/4,z,-y+1/4
  189  -z+3/4,-y+1/4,x+1/2
  190  -z+1/4,y,-x+1/4
  191  z,-y+3/4,-x+3/4
  192  z+1/2,y+1/2,x
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Al1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Al 16 c
D2 1.0000000000 0.9301000000 0.1250000000 0.1250000000  Biso 1.0 D 48 f
