data_[Ba4W2S10]
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 [I4mm]
_cell_length_a [7.2123]
_cell_length_b [7.2123]
_cell_length_c [8.6586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Ba2WS5]
_chemical_formula_sum '[Ba4 W2 S10]'
_cell_volume [450.3935]
_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  0.0000  0.5000  0.2630  1.0
  W  W1  2  0.0000  0.0000  0.9572  1.0
  S  S2  8  0.2253  0.2253  0.0213  1.0
  S  S3  2  0.0000  0.0000  0.7085  1.0
]