data_[Pb12Se10]
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 [7.4795]
_cell_length_b [12.9487]
_cell_length_c [7.5388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pb6Se5]
_chemical_formula_sum '[Pb12 Se10]'
_cell_volume [688.9343]
_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
[
  Pb  Pb0  8  0.2369  0.1589  0.2381  1.0
  Pb  Pb1  4  0.2394  0.0000  0.7485  1.0
  Se  Se2  4  0.0000  0.1736  0.5000  1.0
  Se  Se3  4  0.0000  0.3338  0.0000  1.0
  Se  Se4  2  0.0000  0.5000  0.5000  1.0
]