# 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:  C12Cu3Fe2(H2O)xN12 prussian blue analog J25

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B9CD2E6_cF96_225_e_af_b_c_e-001

# Last updated on 2024/08/02

data_C24Cu36Fe4H8N24
_pd_phase_name C24Cu36Fe4H8N24
_cell_length_a  10.1200000000
_cell_length_b  10.1200000000
_cell_length_c  10.1200000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fm-3m'
_symmetry_Int_Tables_Number  225
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,y+1/2,z+1/2
  50  -x,-y+1/2,z+1/2
  51  -x,y+1/2,-z+1/2
  52  x,-y+1/2,-z+1/2
  53  z,x+1/2,y+1/2
  54  z,-x+1/2,-y+1/2
  55  -z,-x+1/2,y+1/2
  56  -z,x+1/2,-y+1/2
  57  y,z+1/2,x+1/2
  58  -y,z+1/2,-x+1/2
  59  y,-z+1/2,-x+1/2
  60  -y,-z+1/2,x+1/2
  61  y,x+1/2,-z+1/2
  62  -y,-x+1/2,-z+1/2
  63  y,-x+1/2,z+1/2
  64  -y,x+1/2,z+1/2
  65  x,z+1/2,-y+1/2
  66  -x,z+1/2,y+1/2
  67  -x,-z+1/2,-y+1/2
  68  x,-z+1/2,y+1/2
  69  z,y+1/2,-x+1/2
  70  z,-y+1/2,x+1/2
  71  -z,y+1/2,x+1/2
  72  -z,-y+1/2,-x+1/2
  73  -x,-y+1/2,-z+1/2
  74  x,y+1/2,-z+1/2
  75  x,-y+1/2,z+1/2
  76  -x,y+1/2,z+1/2
  77  -z,-x+1/2,-y+1/2
  78  -z,x+1/2,y+1/2
  79  z,x+1/2,-y+1/2
  80  z,-x+1/2,y+1/2
  81  -y,-z+1/2,-x+1/2
  82  y,-z+1/2,x+1/2
  83  -y,z+1/2,x+1/2
  84  y,z+1/2,-x+1/2
  85  -y,-x+1/2,z+1/2
  86  y,x+1/2,z+1/2
  87  -y,x+1/2,-z+1/2
  88  y,-x+1/2,-z+1/2
  89  -x,-z+1/2,y+1/2
  90  x,-z+1/2,-y+1/2
  91  x,z+1/2,y+1/2
  92  -x,z+1/2,-y+1/2
  93  -z,-y+1/2,x+1/2
  94  -z,y+1/2,-x+1/2
  95  z,-y+1/2,-x+1/2
  96  z,y+1/2,x+1/2
  97  x+1/2,y,z+1/2
  98  -x+1/2,-y,z+1/2
  99  -x+1/2,y,-z+1/2
  100  x+1/2,-y,-z+1/2
  101  z+1/2,x,y+1/2
  102  z+1/2,-x,-y+1/2
  103  -z+1/2,-x,y+1/2
  104  -z+1/2,x,-y+1/2
  105  y+1/2,z,x+1/2
  106  -y+1/2,z,-x+1/2
  107  y+1/2,-z,-x+1/2
  108  -y+1/2,-z,x+1/2
  109  y+1/2,x,-z+1/2
  110  -y+1/2,-x,-z+1/2
  111  y+1/2,-x,z+1/2
  112  -y+1/2,x,z+1/2
  113  x+1/2,z,-y+1/2
  114  -x+1/2,z,y+1/2
  115  -x+1/2,-z,-y+1/2
  116  x+1/2,-z,y+1/2
  117  z+1/2,y,-x+1/2
  118  z+1/2,-y,x+1/2
  119  -z+1/2,y,x+1/2
  120  -z+1/2,-y,-x+1/2
  121  -x+1/2,-y,-z+1/2
  122  x+1/2,y,-z+1/2
  123  x+1/2,-y,z+1/2
  124  -x+1/2,y,z+1/2
  125  -z+1/2,-x,-y+1/2
  126  -z+1/2,x,y+1/2
  127  z+1/2,x,-y+1/2
  128  z+1/2,-x,y+1/2
  129  -y+1/2,-z,-x+1/2
  130  y+1/2,-z,x+1/2
  131  -y+1/2,z,x+1/2
  132  y+1/2,z,-x+1/2
  133  -y+1/2,-x,z+1/2
  134  y+1/2,x,z+1/2
  135  -y+1/2,x,-z+1/2
  136  y+1/2,-x,-z+1/2
  137  -x+1/2,-z,y+1/2
  138  x+1/2,-z,-y+1/2
  139  x+1/2,z,y+1/2
  140  -x+1/2,z,-y+1/2
  141  -z+1/2,-y,x+1/2
  142  -z+1/2,y,-x+1/2
  143  z+1/2,-y,-x+1/2
  144  z+1/2,y,x+1/2
  145  x+1/2,y+1/2,z
  146  -x+1/2,-y+1/2,z
  147  -x+1/2,y+1/2,-z
  148  x+1/2,-y+1/2,-z
  149  z+1/2,x+1/2,y
  150  z+1/2,-x+1/2,-y
  151  -z+1/2,-x+1/2,y
  152  -z+1/2,x+1/2,-y
  153  y+1/2,z+1/2,x
  154  -y+1/2,z+1/2,-x
  155  y+1/2,-z+1/2,-x
  156  -y+1/2,-z+1/2,x
  157  y+1/2,x+1/2,-z
  158  -y+1/2,-x+1/2,-z
  159  y+1/2,-x+1/2,z
  160  -y+1/2,x+1/2,z
  161  x+1/2,z+1/2,-y
  162  -x+1/2,z+1/2,y
  163  -x+1/2,-z+1/2,-y
  164  x+1/2,-z+1/2,y
  165  z+1/2,y+1/2,-x
  166  z+1/2,-y+1/2,x
  167  -z+1/2,y+1/2,x
  168  -z+1/2,-y+1/2,-x
  169  -x+1/2,-y+1/2,-z
  170  x+1/2,y+1/2,-z
  171  x+1/2,-y+1/2,z
  172  -x+1/2,y+1/2,z
  173  -z+1/2,-x+1/2,-y
  174  -z+1/2,x+1/2,y
  175  z+1/2,x+1/2,-y
  176  z+1/2,-x+1/2,y
  177  -y+1/2,-z+1/2,-x
  178  y+1/2,-z+1/2,x
  179  -y+1/2,z+1/2,x
  180  y+1/2,z+1/2,-x
  181  -y+1/2,-x+1/2,z
  182  y+1/2,x+1/2,z
  183  -y+1/2,x+1/2,-z
  184  y+1/2,-x+1/2,-z
  185  -x+1/2,-z+1/2,y
  186  x+1/2,-z+1/2,-y
  187  x+1/2,z+1/2,y
  188  -x+1/2,z+1/2,-y
  189  -z+1/2,-y+1/2,x
  190  -z+1/2,y+1/2,-x
  191  z+1/2,-y+1/2,-x
  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
Cu2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 4 a
Fe4 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Fe 4 b
H5 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 H 8 c
C1 1.0000000000 0.7025700000 0.0000000000 0.0000000000  Biso 1.0 C 24 e
N6 1.0000000000 0.8112600000 0.0000000000 0.0000000000  Biso 1.0 N 24 e
Cu3 1.0000000000 0.6666700000 0.6666700000 0.6666700000  Biso 1.0 Cu 32 f
