data_[Si2Mo4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8378]
_cell_length_b [3.1702]
_cell_length_c [4.5300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SiMo2Se]
_chemical_formula_sum '[Si2 Mo4 Se2]'
_cell_volume [121.8576]
_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
[
  Si  Si0  2  0.2558  0.0000  0.8071  1
  Mo  Mo1  2  0.2552  0.5000  0.2968  1
  Mo  Mo2  2  0.4912  0.5000  0.9304  1
  Se  Se3  2  0.4978  0.0000  0.4656  1
]