data_[La2Bi2Br12]
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 [7.2492]
_cell_length_b [13.2498]
_cell_length_c [7.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaBiBr6]
_chemical_formula_sum '[La2 Bi2 Br12]'
_cell_volume [667.0977]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi1  2  0.0000  0.5000  0.5000  1.0
  Br  Br2  8  0.2419  0.3502  0.7447  1.0
  Br  Br3  4  0.2498  0.5000  0.2540  1.0
]