data_[Mo2W1Se6]
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
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3259]
_cell_length_b [3.3259]
_cell_length_c [30.6814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo2WSe6]
_chemical_formula_sum '[Mo2 W1 Se6]'
_cell_volume [293.9167]
_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  0.8844  1.0
  Mo  Mo1  1  0.3333  0.6667  0.6530  1.0
  W  W2  1  0.0000  0.0000  0.4217  1.0
  Se  Se3  1  0.0000  0.0000  0.5986  1.0
  Se  Se4  1  0.0000  0.0000  0.7075  1.0
  Se  Se5  1  0.3333  0.6667  0.3669  1.0
  Se  Se6  1  0.3333  0.6667  0.4764  1.0
  Se  Se7  1  0.3333  0.6667  0.8299  1.0
  Se  Se8  1  0.3333  0.6667  0.9389  1.0
]