data_[Ba4S6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1839]
_cell_length_b [6.0912]
_cell_length_c [6.5389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2S3]
_chemical_formula_sum '[Ba4 S6]'
_cell_volume [323.8853]
_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  2  0.0862  0.5000  0.5076  1.0
  Ba  Ba1  2  0.1980  0.0000  0.0291  1.0
  S  S2  2  0.0793  0.5000  0.9924  1.0
  S  S3  2  0.1907  0.0000  0.5428  1.0
  S  S4  2  0.4559  0.5000  0.3682  1.0
]