# 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:  CaH6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6_cI14_229_a_d-001

# Last updated on 2024/08/01

data_CaH6
_pd_phase_name CaH6
_cell_length_a  3.5010000000
_cell_length_b  3.5010000000
_cell_length_c  3.5010000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Im-3m'
_symmetry_Int_Tables_Number  229
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  y,x,-z
  14  -y,-x,-z
  15  y,-x,z
  16  -y,x,z
  17  x,z,-y
  18  -x,z,y
  19  -x,-z,-y
  20  x,-z,y
  21  z,y,-x
  22  z,-y,x
  23  -z,y,x
  24  -z,-y,-x
  25  -x,-y,-z
  26  x,y,-z
  27  x,-y,z
  28  -x,y,z
  29  -z,-x,-y
  30  -z,x,y
  31  z,x,-y
  32  z,-x,y
  33  -y,-z,-x
  34  y,-z,x
  35  -y,z,x
  36  y,z,-x
  37  -y,-x,z
  38  y,x,z
  39  -y,x,-z
  40  y,-x,-z
  41  -x,-z,y
  42  x,-z,-y
  43  x,z,y
  44  -x,z,-y
  45  -z,-y,x
  46  -z,y,-x
  47  z,-y,-x
  48  z,y,x
  49  x+1/2,y+1/2,z+1/2
  50  -x+1/2,-y+1/2,z+1/2
  51  -x+1/2,y+1/2,-z+1/2
  52  x+1/2,-y+1/2,-z+1/2
  53  z+1/2,x+1/2,y+1/2
  54  z+1/2,-x+1/2,-y+1/2
  55  -z+1/2,-x+1/2,y+1/2
  56  -z+1/2,x+1/2,-y+1/2
  57  y+1/2,z+1/2,x+1/2
  58  -y+1/2,z+1/2,-x+1/2
  59  y+1/2,-z+1/2,-x+1/2
  60  -y+1/2,-z+1/2,x+1/2
  61  y+1/2,x+1/2,-z+1/2
  62  -y+1/2,-x+1/2,-z+1/2
  63  y+1/2,-x+1/2,z+1/2
  64  -y+1/2,x+1/2,z+1/2
  65  x+1/2,z+1/2,-y+1/2
  66  -x+1/2,z+1/2,y+1/2
  67  -x+1/2,-z+1/2,-y+1/2
  68  x+1/2,-z+1/2,y+1/2
  69  z+1/2,y+1/2,-x+1/2
  70  z+1/2,-y+1/2,x+1/2
  71  -z+1/2,y+1/2,x+1/2
  72  -z+1/2,-y+1/2,-x+1/2
  73  -x+1/2,-y+1/2,-z+1/2
  74  x+1/2,y+1/2,-z+1/2
  75  x+1/2,-y+1/2,z+1/2
  76  -x+1/2,y+1/2,z+1/2
  77  -z+1/2,-x+1/2,-y+1/2
  78  -z+1/2,x+1/2,y+1/2
  79  z+1/2,x+1/2,-y+1/2
  80  z+1/2,-x+1/2,y+1/2
  81  -y+1/2,-z+1/2,-x+1/2
  82  y+1/2,-z+1/2,x+1/2
  83  -y+1/2,z+1/2,x+1/2
  84  y+1/2,z+1/2,-x+1/2
  85  -y+1/2,-x+1/2,z+1/2
  86  y+1/2,x+1/2,z+1/2
  87  -y+1/2,x+1/2,-z+1/2
  88  y+1/2,-x+1/2,-z+1/2
  89  -x+1/2,-z+1/2,y+1/2
  90  x+1/2,-z+1/2,-y+1/2
  91  x+1/2,z+1/2,y+1/2
  92  -x+1/2,z+1/2,-y+1/2
  93  -z+1/2,-y+1/2,x+1/2
  94  -z+1/2,y+1/2,-x+1/2
  95  z+1/2,-y+1/2,-x+1/2
  96  z+1/2,y+1/2,x+1/2
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
Ca1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ca 2 a
H2  1.0000000000 0.2500000000 0.0000000000 0.5000000000  Biso 1.0 H 12 d
