data_[Th3In1Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8846]
_cell_length_b [4.8846]
_cell_length_c [20.0967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Th3InPb12]
_chemical_formula_sum '[Th3 In1 Pb12]'
_cell_volume [479.4913]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.2608  1
  Th  Th1  1  0.0000  0.0000  0.5000  1
  In  In2  1  0.0000  0.0000  0.0000  1
  Pb  Pb3  4  0.0000  0.5000  0.1261  1
  Pb  Pb4  4  0.0000  0.5000  0.3784  1
  Pb  Pb5  2  0.5000  0.5000  0.2505  1
  Pb  Pb6  1  0.5000  0.5000  0.0000  1
  Pb  Pb7  1  0.5000  0.5000  0.5000  1
]