data_[Pr6Pb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7051]
_cell_length_b [11.5785]
_cell_length_c [6.1534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Pr3Pb]
_chemical_formula_sum '[Pr6 Pb2]'
_cell_volume [263.9753]
_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
[
  Pr  Pr0  4  0.0000  0.2700  0.6638  1.0
  Pr  Pr1  2  0.0000  0.5000  0.0221  1.0
  Pb  Pb2  2  0.0000  0.0000  0.9837  1.0
]