data_[Pr3Sm12Th1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1506]
_cell_length_b [5.1506]
_cell_length_c [20.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr3Sm12Th]
_chemical_formula_sum '[Pr3 Sm12 Th1]'
_cell_volume [546.0404]
_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
[
  Pr  Pr0  2  0.0000  0.0000  0.2488  1
  Pr  Pr1  1  0.0000  0.0000  0.5000  1
  Sm  Sm2  4  0.0000  0.5000  0.1214  1
  Sm  Sm3  4  0.0000  0.5000  0.3742  1
  Sm  Sm4  2  0.5000  0.5000  0.2494  1
  Sm  Sm5  1  0.5000  0.5000  0.0000  1
  Sm  Sm6  1  0.5000  0.5000  0.5000  1
  Th  Th7  1  0.0000  0.0000  0.0000  1
]