data_[Si2Sb4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.3229]
_cell_length_b [4.1873]
_cell_length_c [16.7735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SiSb2Se]
_chemical_formula_sum '[Si2 Sb4 Se2]'
_cell_volume [233.3860]
_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  0.8094  1
  Sb  Sb1  2  0.0000  0.0000  0.0808  1
  Sb  Sb2  2  0.0000  0.5000  0.2028  1
  Se  Se3  2  0.0000  0.0000  0.4070  1
]