data_[Bi4I4Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1047]
_cell_length_b [13.0399]
_cell_length_c [7.1776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiICl2]
_chemical_formula_sum '[Bi4 I4 Cl8]'
_cell_volume [634.0873]
_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
[
  Bi  Bi0  4  0.0000  0.1686  0.0000  1
  I  I1  4  0.2389  0.0000  0.2695  1
  Cl  Cl2  8  0.2490  0.1847  0.7740  1
]