data_[Ba4W4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2182]
_cell_length_b [9.7403]
_cell_length_c [10.9788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaWS4]
_chemical_formula_sum '[Ba4 W4 S16]'
_cell_volume [720.0604]
_cell_formula_units_Z [4]
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  0.1662  0.6701  0.2700  1
  W  W1  4  0.3101  0.1737  0.1988  1
  S  S2  4  0.0928  0.1546  0.6151  1
  S  S3  4  0.2124  0.0102  0.2827  1
  S  S4  4  0.3347  0.0999  0.0214  1
  S  S5  4  0.3928  0.7455  0.1205  1
]