data_[La4P4S16Br4]
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 [13.8927]
_cell_length_b [9.0179]
_cell_length_c [7.1922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaPS4Br]
_chemical_formula_sum '[La4 P4 S16 Br4]'
_cell_volume [861.2997]
_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  0.1754  0.0000  0.0765  1.0
  P  P1  4  0.1610  0.5000  0.2702  1.0
  S  S2  8  0.2274  0.3263  0.1663  1.0
  S  S3  4  0.0042  0.5000  0.1486  1.0
  S  S4  4  0.1606  0.5000  0.5465  1.0
  Br  Br5  4  0.0113  0.0000  0.2585  1.0
]