data_[Bi4I12]
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 [P2_1/c]
_cell_length_a [9.1282]
_cell_length_b [13.2763]
_cell_length_c [8.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiI3]
_chemical_formula_sum '[Bi4 I12]'
_cell_volume [887.4182]
_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  0.0261  0.1681  0.0852  1.0
  I  I1  4  0.1678  0.6546  0.1738  1.0
  I  I2  4  0.2199  0.5294  0.7156  1.0
  I  I3  4  0.2672  0.2104  0.9085  1.0
]