data_[Ba12Pt4S2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pt  2.2800  1.3500  0.8050
  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 [8.0071]
_cell_length_b [13.8751]
_cell_length_c [8.5762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Pt2SBr3]
_chemical_formula_sum '[Ba12 Pt4 S2 Br6]'
_cell_volume [904.8788]
_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
[
  Ba  Ba0  8  0.2383  0.1684  0.2116  1.0
  Ba  Ba1  4  0.2333  0.5000  0.2113  1.0
  Pt  Pt2  4  0.0000  0.3330  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  Br  Br4  4  0.0000  0.1635  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]