data_[Cu8Bi4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1079]
_cell_length_b [13.7099]
_cell_length_c [7.8178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2BiI6]
_chemical_formula_sum '[Cu8 Bi4 I24]'
_cell_volume [1512.3496]
_cell_formula_units_Z [4]
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  8  0.2065  0.4254  0.7660  1.0
  Bi  Bi1  4  0.0000  0.1060  0.7500  1.0
  I  I2  8  0.1156  0.0959  0.1729  1.0
  I  I3  8  0.1193  0.4892  0.9630  1.0
  I  I4  8  0.1432  0.2327  0.6893  1.0
]