data_[Ta6W2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.3089]
_cell_length_b [27.1072]
_cell_length_c [5.7336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ta3WS8]
_chemical_formula_sum '[Ta6 W2 S16]'
_cell_volume [514.2685]
_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
[
  Ta  Ta0  4  0.0000  0.2500  0.9998  1.0
  Ta  Ta1  2  0.0000  0.0000  0.0040  1.0
  W  W2  2  0.0000  0.5000  0.9977  1.0
  S  S3  4  0.0000  0.0565  0.6623  1.0
  S  S4  4  0.0000  0.1919  0.3335  1.0
  S  S5  4  0.0000  0.3081  0.3335  1.0
  S  S6  4  0.0000  0.4425  0.6712  1.0
]