data_[La8Bi4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [22.6966]
_cell_length_b [4.4642]
_cell_length_c [13.5798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2BiI3]
_chemical_formula_sum '[La8 Bi4 I12]'
_cell_volume [1181.3125]
_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
[
  La  La0  4  0.0390  0.5000  0.1754  1
  La  La1  4  0.1996  0.5000  0.1027  1
  Bi  Bi2  4  0.0815  0.0000  0.0101  1
  I  I3  4  0.0473  0.0000  0.3507  1
  I  I4  4  0.1792  0.5000  0.8386  1
  I  I5  4  0.2059  0.5000  0.3356  1
]