data_[Ba2Al2W2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4081]
_cell_length_b [3.2552]
_cell_length_c [6.4776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaAlWS]
_chemical_formula_sum '[Ba2 Al2 W2 S2]'
_cell_volume [188.8955]
_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  0.3734  0.5000  0.0688  1
  Al  Al1  2  0.0639  0.0000  0.6614  1
  W  W2  2  0.3219  0.0000  0.5548  1
  S  S3  2  0.1496  0.5000  0.3605  1
]