data_[Cu4H2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9275]
_cell_length_b [7.9340]
_cell_length_c [8.7205]
_cell_angle_alpha [115.7746]
_cell_angle_beta [113.5102]
_cell_angle_gamma [93.9159]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2HI4]
_chemical_formula_sum '[Cu4 H2 I8]'
_cell_volume [433.0832]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Cu  Cu0  1  0.0868  0.3604  0.6814  1
  Cu  Cu1  1  0.6254  0.3973  0.2990  1
  Cu  Cu2  1  0.7041  0.3581  0.8266  1
  Cu  Cu3  1  0.7192  0.8674  0.3317  1
  H  H4  1  0.1433  0.6428  0.5143  1
  H  H5  1  0.1493  0.1316  0.0192  1
  I  I6  1  0.3082  0.1377  0.2210  1
  I  I7  1  0.3163  0.6571  0.7145  1
  I  I8  1  0.3629  0.1781  0.7148  1
  I  I9  1  0.4206  0.6407  0.2606  1
  I  I10  1  0.8123  0.1204  0.2512  1
  I  I11  1  0.8299  0.5694  0.7117  1
  I  I12  1  0.8730  0.5808  0.2199  1
  I  I13  1  0.8986  0.1084  0.7340  1
]