data_[Pa4Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4186]
_cell_length_b [4.1892]
_cell_length_c [14.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PaPbSe3]
_chemical_formula_sum '[Pa4 Pb4 Se12]'
_cell_volume [644.0747]
_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
[
  Pa  Pa0  4  0.1651  0.2500  0.0438  1
  Pb  Pb1  4  0.0398  0.2500  0.6561  1
  Se  Se2  4  0.0026  0.7500  0.1105  1
  Se  Se3  4  0.1700  0.2500  0.4782  1
  Se  Se4  4  0.2118  0.7500  0.7126  1
]