data_[In4Bi4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  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 [19.0505]
_cell_length_b [4.4542]
_cell_length_c [10.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InBiI3]
_chemical_formula_sum '[In4 Bi4 I12]'
_cell_volume [877.7672]
_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
[
  In  In0  4  0.2229  0.5000  0.7996  1.0
  Bi  Bi1  4  0.0470  0.5000  0.3720  1.0
  I  I2  4  0.0392  0.0000  0.7835  1.0
  I  I3  4  0.1521  0.0000  0.4780  1.0
  I  I4  4  0.1646  0.5000  0.0941  1.0
]