data_[Mo4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3269]
_cell_length_b [3.3269]
_cell_length_c [40.9028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MoSe2]
_chemical_formula_sum '[Mo4 Se8]'
_cell_volume [392.0815]
_cell_formula_units_Z [4]
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  2  0.3333  0.6667  0.2833  1.0
  Mo  Mo1  2  0.3333  0.6667  0.9056  1.0
  Se  Se2  2  0.3333  0.6667  0.0535  1.0
  Se  Se3  2  0.3333  0.6667  0.6758  1.0
  Se  Se4  2  0.3333  0.6667  0.1353  1.0
  Se  Se5  2  0.3333  0.6667  0.7576  1.0
]