data_[Ba12Se2S6Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8853]
_cell_length_b [13.6358]
_cell_length_c [8.0005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SeS3Cl2]
_chemical_formula_sum '[Ba12 Se2 S6 Cl4]'
_cell_volume [812.9914]
_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  0.2468  0.3359  0.7325  1.0
  Ba  Ba1  4  0.2391  0.0000  0.7334  1.0
  Se  Se2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.1669  0.5000  1.0
  S  S4  2  0.0000  0.5000  0.5000  1.0
  Cl  Cl5  4  0.0000  0.3335  0.0000  1.0
]