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 [C2/m]
_cell_length_a [10.1879]
_cell_length_b [4.5393]
_cell_length_c [8.8850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbSe2]
_chemical_formula_sum '[Pb4 Se8]'
_cell_volume [387.9986]
_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  4  0.2095  0.0000  0.2399  1.0
  Se  Se1  4  0.0000  0.5000  0.1354  1.0
  Se  Se2  4  0.1236  0.0000  0.5293  1.0
]