data_[Ba12S10Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [7.8827]
_cell_length_b [13.6486]
_cell_length_c [7.8769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6S5Cl]
_chemical_formula_sum '[Ba12 S10 Cl2]'
_cell_volume [799.1591]
_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  0.2424  0.3277  0.7444  1.0
  Ba  Ba1  4  0.2413  0.5000  0.2567  1.0
  S  S2  4  0.0000  0.1645  0.5000  1.0
  S  S3  4  0.0000  0.3330  0.0000  1.0
  S  S4  2  0.0000  0.5000  0.5000  1.0
  Cl  Cl5  2  0.0000  0.0000  0.0000  1.0
]