data_[Ba12P4S6Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  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 [20.2305]
_cell_length_b [4.5272]
_cell_length_c [9.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P2S3Cl]
_chemical_formula_sum '[Ba12 P4 S6 Cl2]'
_cell_volume [836.0181]
_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  4  0.0007  0.0000  0.2666  1.0
  Ba  Ba1  4  0.1688  0.5000  0.5861  1.0
  Ba  Ba2  4  0.1731  0.5000  0.0854  1.0
  P  P3  4  0.1627  0.0000  0.3276  1.0
  S  S4  4  0.1626  0.0000  0.8360  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  Cl  Cl6  2  0.0000  0.5000  0.0000  1.0
]