data_[La8Bi4Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1458]
_cell_length_b [4.6031]
_cell_length_c [12.0253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2BiBr3]
_chemical_formula_sum '[La8 Bi4 Br12]'
_cell_volume [889.7590]
_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  0.0174  0.5000  0.1851  1.0
  La  La1  4  0.2395  0.0000  0.8427  1.0
  Bi  Bi2  4  0.1155  0.0000  0.0196  1.0
  Br  Br3  4  0.0364  0.0000  0.3462  1.0
  Br  Br4  4  0.1328  0.5000  0.7174  1.0
  Br  Br5  4  0.1974  0.5000  0.3468  1.0
]