data_ThPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThPd3
_chemical_formula_sum   'Th4 Pd12'
_cell_volume   302.72
_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  1  0.0  0.0  0.0  1.0
  Th  Th1  1  0.0  0.0  0.99  1.0
  Th  Th2  1  0.96  0.71  0.48  1.0
  Th  Th3  1  0.0  0.42  0.49  1.0
  Pd  Pd4  1  0.96  0.0  0.0  1.0
  Pd  Pd5  1  0.52  0.56  0.0  1.0
  Pd  Pd6  1  0.48  0.56  0.0  1.0
  Pd  Pd7  1  0.96  0.0  0.99  1.0
  Pd  Pd8  1  0.52  0.56  0.99  1.0
  Pd  Pd9  1  0.48  0.56  0.99  1.0
  Pd  Pd10  1  0.42  0.24  0.48  1.0
  Pd  Pd11  1  0.58  0.24  0.48  1.0
  Pd  Pd12  1  0.0  0.78  0.48  1.0
  Pd  Pd13  1  0.54  0.89  0.49  1.0
  Pd  Pd14  1  0.38  0.89  0.49  1.0
  Pd  Pd15  1  0.96  0.35  0.49  1.0

data_ThPd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThPd3
_chemical_formula_sum   'Th4 Pd12'
_cell_volume   302.72
_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  1  -0.0  0.42  0.49  1.0
  Th  Th1  1  0.0  0.0  0.0  1.0
  Th  Th2  1  0.0  0.0  0.99  1.0
  Th  Th3  1  0.96  0.71  0.48  1.0
  Pd  Pd4  1  -0.0  0.78  0.48  1.0
  Pd  Pd5  1  0.38  0.89  0.49  1.0
  Pd  Pd6  1  0.42  0.24  0.48  1.0
  Pd  Pd7  1  0.48  0.56  0.0  1.0
  Pd  Pd8  1  0.48  0.56  0.99  1.0
  Pd  Pd9  1  0.52  0.56  0.0  1.0
  Pd  Pd10  1  0.52  0.56  0.99  1.0
  Pd  Pd11  1  0.54  0.89  0.49  1.0
  Pd  Pd12  1  0.58  0.24  0.48  1.0
  Pd  Pd13  1  0.96  0.0  0.0  1.0
  Pd  Pd14  1  0.96  0.0  0.99  1.0
  Pd  Pd15  1  0.96  0.35  0.49  1.0

Th Th Th Th Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Th Th Th Th Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 1 o o - 2 12 + o o 3 15 - o o 4 7 o o - 5 8 o o - 6 9 o o - 10 11 o o o 13 14 o o o 