data_[Th8P16Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.7517]
_cell_length_b [15.1726]
_cell_length_c [7.4634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Th2P4Pd3]
_chemical_formula_sum '[Th8 P16 Pd12]'
_cell_volume [651.3166]
_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  8  0.0000  0.1180  0.4186  1
  P  P1  8  0.0000  0.1906  0.0505  1
  P  P2  8  0.2500  0.0419  0.7500  1
  Pd  Pd3  8  0.2500  0.2049  0.7500  1
  Pd  Pd4  4  0.0000  0.0000  0.0000  1
]