data_[Bi32I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [26.0698]
_cell_length_b [4.4070]
_cell_length_c [13.3800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi4I]
_chemical_formula_sum '[Bi32 I8]'
_cell_volume [1488.1214]
_cell_formula_units_Z [8]
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
[
  Bi  Bi0  4  0.0144  0.0000  0.1196  1
  Bi  Bi1  4  0.0347  0.5000  0.6307  1
  Bi  Bi2  4  0.0651  0.5000  0.8698  1
  Bi  Bi3  4  0.0793  0.0000  0.3821  1
  Bi  Bi4  4  0.1145  0.0000  0.6193  1
  Bi  Bi5  4  0.1283  0.5000  0.1351  1
  Bi  Bi6  4  0.1594  0.5000  0.3713  1
  Bi  Bi7  4  0.2100  0.0000  0.1276  1
  I  I8  4  0.1807  0.0000  0.8881  1
  I  I9  4  0.2307  0.5000  0.6356  1
]