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 [C2/m]
_cell_length_a [7.8150]
_cell_length_b [13.5456]
_cell_length_c [8.0841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiI3]
_chemical_formula_sum '[Bi4 I12]'
_cell_volume [810.3399]
_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  0.1666  0.0000  1.0
  I  I1  8  0.2445  0.8233  0.7620  1.0
  I  I2  4  0.2258  0.0000  0.2392  1.0
]