data_[Mo1W2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1924]
_cell_length_b [3.1924]
_cell_length_c [21.5478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mo(WS3)2]
_chemical_formula_sum '[Mo1 W2 S6]'
_cell_volume [190.1791]
_cell_formula_units_Z [1]
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
[
  Mo  Mo0  1  0.0000  0.0000  0.0000  1.0
  W  W1  2  0.3333  0.6667  0.6728  1.0
  S  S2  2  0.0000  0.0000  0.2542  1.0
  S  S3  2  0.0000  0.0000  0.4003  1.0
  S  S4  2  0.3333  0.6667  0.0727  1.0
]