data_[Si4P2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6300]
_cell_length_b [3.4111]
_cell_length_c [5.3349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Si2PSe]
_chemical_formula_sum '[Si4 P2 Se2]'
_cell_volume [193.1461]
_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  0.1081  0.0000  0.8845  1
  Si  Si1  2  0.1858  0.5000  0.5949  1
  P  P2  2  0.4789  0.0000  0.7508  1
  Se  Se3  2  0.2272  0.0000  0.2698  1
]