data_[Pb6Se6]
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 [12.0573]
_cell_length_b [4.3196]
_cell_length_c [8.0764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [PbSe]
_chemical_formula_sum '[Pb6 Se6]'
_cell_volume [376.1412]
_cell_formula_units_Z [6]
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  0.0929  0.5000  0.6826  1.0
  Pb  Pb1  2  0.2525  0.5000  0.3392  1.0
  Pb  Pb2  2  0.4300  0.5000  0.9768  1.0
  Se  Se3  2  0.0063  0.0000  0.4089  1.0
  Se  Se4  2  0.1897  0.0000  0.0580  1.0
  Se  Se5  2  0.3620  0.0000  0.7011  1.0
]