data_[W4Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2213]
_cell_length_b [3.2213]
_cell_length_c [36.4012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [W2SeS3]
_chemical_formula_sum '[W4 Se2 S6]'
_cell_volume [327.1170]
_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
[
  W  W0  1  0.3333  0.6667  0.5303  1.0
  W  W1  1  0.3333  0.6667  0.9061  1.0
  W  W2  1  0.6667  0.3333  0.3424  1.0
  W  W3  1  0.6667  0.3333  0.7182  1.0
  Se  Se4  1  0.3333  0.6667  0.2952  1.0
  Se  Se5  1  0.3333  0.6667  0.3897  1.0
  S  S6  1  0.3333  0.6667  0.6753  1.0
  S  S7  1  0.3333  0.6667  0.7611  1.0
  S  S8  1  0.6667  0.3333  0.4874  1.0
  S  S9  1  0.6667  0.3333  0.5732  1.0
  S  S10  1  0.6667  0.3333  0.8632  1.0
  S  S11  1  0.6667  0.3333  0.9490  1.0
]