data_[Mo1W3Se6S2]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2881]
_cell_length_b [3.2881]
_cell_length_c [29.6983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoW3(Se3S)2]
_chemical_formula_sum '[Mo1 W3 Se6 S2]'
_cell_volume [278.0739]
_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  0.0066  1
  W  W1  1  0.0000  0.0000  0.4950  1
  W  W2  1  0.3333  0.6667  0.2524  1
  W  W3  1  0.3333  0.6667  0.7489  1
  Se  Se4  1  0.0000  0.0000  0.6918  1
  Se  Se5  1  0.0000  0.0000  0.8060  1
  Se  Se6  1  0.3333  0.6667  0.0634  1
  Se  Se7  1  0.3333  0.6667  0.4379  1
  Se  Se8  1  0.3333  0.6667  0.5521  1
  Se  Se9  1  0.3333  0.6667  0.9498  1
  S  S10  1  0.0000  0.0000  0.2006  1
  S  S11  1  0.0000  0.0000  0.3043  1
]