data_[Th12Fe2Pb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.6403]
_cell_length_b [9.5787]
_cell_length_c [10.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Th6FePb]
_chemical_formula_sum '[Th12 Fe2 Pb2]'
_cell_volume [478.2134]
_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
[
  Th  Th0  4  0.0000  0.2354  0.6107  1
  Th  Th1  4  0.5000  0.1940  0.8629  1
  Th  Th2  2  0.0000  0.0000  0.3524  1
  Th  Th3  2  0.5000  0.0000  0.1346  1
  Fe  Fe4  2  0.0000  0.0000  0.9894  1
  Pb  Pb5  2  0.5000  0.0000  0.5764  1
]