data_[Ba12Sb2S6Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  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 [8.0939]
_cell_length_b [14.0182]
_cell_length_c [8.2610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SbS3Br2]
_chemical_formula_sum '[Ba12 Sb2 S6 Br4]'
_cell_volume [886.0037]
_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  0.2452  0.3367  0.7254  1.0
  Ba  Ba1  4  0.2351  0.0000  0.7259  1.0
  Sb  Sb2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.1675  0.5000  1.0
  S  S4  2  0.0000  0.5000  0.5000  1.0
  Br  Br5  4  0.0000  0.3336  0.0000  1.0
]