data_[P18Pb3Se24]
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 [R-3]
_cell_length_a [9.2305]
_cell_length_b [9.2305]
_cell_length_c [18.6998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [P6PbSe8]
_chemical_formula_sum '[P18 Pb3 Se24]'
_cell_volume [1379.7932]
_cell_formula_units_Z [3]
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  18  0.0281  0.7684  0.3487  1
  Pb  Pb1  3  0.0000  0.0000  0.0000  1
  Se  Se2  18  0.0303  0.7447  0.9158  1
  Se  Se3  6  0.0000  0.0000  0.3014  1
]