data_[P12Pb8Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.4290]
_cell_length_b [13.1340]
_cell_length_c [12.3806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [P6Pb4Se]
_chemical_formula_sum '[P12 Pb8 Se2]'
_cell_volume [557.5735]
_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
[
  P  P0  4  0.0000  0.0822  0.6882  1
  P  P1  4  0.0000  0.2692  0.9626  1
  P  P2  4  0.0000  0.3206  0.5266  1
  Pb  Pb3  4  0.0000  0.2414  0.2404  1
  Pb  Pb4  2  0.0000  0.0000  0.8969  1
  Pb  Pb5  2  0.0000  0.5000  0.9912  1
  Se  Se6  2  0.0000  0.0000  0.2955  1
]