data_[Th4Ir4Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ir  2.2000  1.3500  0.7650
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4484]
_cell_length_b [4.5631]
_cell_length_c [8.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ThIrPb]
_chemical_formula_sum '[Th4 Ir4 Pb4]'
_cell_volume [292.6860]
_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
[
  Th  Th0  4  0.0156  0.7500  0.6763  1
  Ir  Ir1  4  0.2354  0.7500  0.4035  1
  Pb  Pb2  4  0.1464  0.7500  0.0762  1
]