data_[Mo4Se2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2239]
_cell_length_b [3.2239]
_cell_length_c [37.8884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo2SeS3]
_chemical_formula_sum '[Mo4 Se2 S6]'
_cell_volume [341.0425]
_cell_formula_units_Z [2]
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  0.5315  1.0
  Mo  Mo1  1  0.0000  0.0000  0.9071  1.0
  Mo  Mo2  1  0.3333  0.6667  0.3405  1.0
  Mo  Mo3  1  0.3333  0.6667  0.7181  1.0
  Se  Se4  1  0.0000  0.0000  0.2953  1.0
  Se  Se5  1  0.0000  0.0000  0.3856  1.0
  S  S6  1  0.0000  0.0000  0.6770  1.0
  S  S7  1  0.0000  0.0000  0.7592  1.0
  S  S8  1  0.3333  0.6667  0.4904  1.0
  S  S9  1  0.3333  0.6667  0.5726  1.0
  S  S10  1  0.3333  0.6667  0.8660  1.0
  S  S11  1  0.3333  0.6667  0.9481  1.0
]