data_[Pb4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1727]
_cell_length_b [4.6331]
_cell_length_c [8.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [PbSe2]
_chemical_formula_sum '[Pb4 Se8]'
_cell_volume [386.4640]
_cell_formula_units_Z [4]
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
[
  Pb  Pb0  2  0.0154  0.0000  0.0343  1
  Pb  Pb1  2  0.1783  0.5000  0.6542  1
  Se  Se2  2  0.0786  0.0000  0.3917  1
  Se  Se3  2  0.1902  0.5000  0.0101  1
  Se  Se4  2  0.3177  0.0000  0.3927  1
  Se  Se5  2  0.3864  0.0000  0.6837  1
]