data_[Mo6Se6]
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 [Cm]
_cell_length_a [12.2682]
_cell_length_b [3.1678]
_cell_length_c [6.3160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MoSe]
_chemical_formula_sum '[Mo6 Se6]'
_cell_volume [221.9438]
_cell_formula_units_Z [6]
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  0.0770  0.5000  0.7978  1
  Mo  Mo1  2  0.1536  0.5000  0.2644  1
  Mo  Mo2  2  0.4558  0.5000  0.9874  1
  Se  Se3  2  0.0429  0.0000  0.4306  1
  Se  Se4  2  0.2521  0.0000  0.0518  1
  Se  Se5  2  0.3519  0.0000  0.6347  1
]