data_[La12P4S6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4170]
_cell_length_b [4.2134]
_cell_length_c [8.4785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6P2S3Br]
_chemical_formula_sum '[La12 P4 S6 Br2]'
_cell_volume [640.9512]
_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  4  0.0019  0.0000  0.2735  1.0
  La  La1  4  0.1684  0.5000  0.5813  1.0
  La  La2  4  0.1754  0.5000  0.0921  1.0
  P  P3  4  0.1655  0.0000  0.3308  1.0
  S  S4  4  0.1636  0.0000  0.8341  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]