data_[Si2Sb2Se8]
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 [P2_1/m]
_cell_length_a [13.0481]
_cell_length_b [3.6518]
_cell_length_c [18.4177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SiSbSe4]
_chemical_formula_sum '[Si2 Sb2 Se8]'
_cell_volume [877.5927]
_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  0.3837  0.2500  0.5011  1
  Sb  Sb1  2  0.1337  0.7500  0.5041  1
  Se  Se2  2  0.0401  0.2500  0.5928  1
  Se  Se3  2  0.2346  0.2500  0.4172  1
  Se  Se4  2  0.3142  0.7500  0.5818  1
  Se  Se5  2  0.4611  0.7500  0.4230  1
]