data_[Ba12Se2S4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Se  2.5500  1.1500  1.0133
  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 [7.9548]
_cell_length_b [13.7965]
_cell_length_c [8.3549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SeS2Br3]
_chemical_formula_sum '[Ba12 Se2 S4 Br6]'
_cell_volume [869.1585]
_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  0.2431  0.8298  0.2183  1.0
  Ba  Ba1  4  0.2322  0.5000  0.2175  1.0
  Se  Se2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3331  0.0000  1.0
  Br  Br4  4  0.0000  0.1645  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]