data_[Si2Mo2Se4]
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 [C2/m]
_cell_length_a [8.7414]
_cell_length_b [3.2904]
_cell_length_c [4.9831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiMoSe2]
_chemical_formula_sum '[Si2 Mo2 Se4]'
_cell_volume [142.3097]
_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  0.0000  0.5000  0.0000  1
  Mo  Mo1  2  0.0000  0.0000  0.5000  1
  Se  Se2  4  0.2123  0.5000  0.7275  1
]