data_[Mo3W1S8]
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 [P3m1]
_cell_length_a [3.1915]
_cell_length_b [3.1915]
_cell_length_c [35.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3WS8]
_chemical_formula_sum '[Mo3 W1 S8]'
_cell_volume [316.0243]
_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  0.7182  1.0
  Mo  Mo1  1  0.6667  0.3333  0.5304  1.0
  Mo  Mo2  1  0.6667  0.3333  0.9061  1.0
  W  W3  1  0.0000  0.0000  0.3424  1.0
  S  S4  1  0.0000  0.0000  0.4867  1.0
  S  S5  1  0.0000  0.0000  0.5740  1.0
  S  S6  1  0.0000  0.0000  0.8624  1.0
  S  S7  1  0.0000  0.0000  0.9498  1.0
  S  S8  1  0.6667  0.3333  0.2985  1.0
  S  S9  1  0.6667  0.3333  0.3863  1.0
  S  S10  1  0.6667  0.3333  0.6745  1.0
  S  S11  1  0.6667  0.3333  0.7619  1.0
]