data_[Ba1S4Cl6]
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 [P-1]
_cell_length_a [4.9128]
_cell_length_b [8.1021]
_cell_length_c [10.5968]
_cell_angle_alpha [97.5076]
_cell_angle_beta [98.4121]
_cell_angle_gamma [95.2524]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba(S2Cl3)2]
_chemical_formula_sum '[Ba1 S4 Cl6]'
_cell_volume [411.0406]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.2116  0.6173  0.3691  1.0
  S  S2  2  0.3717  0.4338  0.2854  1.0
  Cl  Cl3  2  0.0986  0.3077  0.7640  1.0
  Cl  Cl4  2  0.1425  0.1983  0.3056  1.0
  Cl  Cl5  2  0.4703  0.7773  0.0155  1.0
]