data_Th3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22
_cell_length_b   8.22
_cell_length_c   8.22
_cell_angle_alpha   114.58
_cell_angle_beta   114.58
_cell_angle_gamma   114.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Pd4
_chemical_formula_sum   'Th6 Pd8'
_cell_volume   323.01
_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  1  0.28  0.97  0.4  1.0
  Th  Th1  1  0.1  0.51  0.4  1.0
  Th  Th2  1  0.62  0.53  0.4  1.0
  Th  Th3  1  0.72  0.03  0.45  1.0
  Th  Th4  1  0.9  0.49  0.45  1.0
  Th  Th5  1  0.38  0.47  0.45  1.0
  Pd  Pd6  1  0.0  0.0  0.0  1.0
  Pd  Pd7  1  0.0  0.0  0.92  1.0
  Pd  Pd8  1  0.54  0.68  0.65  1.0
  Pd  Pd9  1  0.32  0.66  0.65  1.0
  Pd  Pd10  1  0.14  0.66  0.65  1.0
  Pd  Pd11  1  0.46  0.32  0.19  1.0
  Pd  Pd12  1  0.68  0.34  0.19  1.0
  Pd  Pd13  1  0.86  0.34  0.19  1.0

data_Th3Pd4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.84
_cell_length_b   8.22
_cell_length_c   8.22
_cell_angle_alpha   114.58
_cell_angle_beta   103.7
_cell_angle_gamma   103.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Pd4
_chemical_formula_sum   'Th6 Pd8'
_cell_volume   323.01
_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  1  0.4  0.12  0.43  1.0
  Th  Th1  1  0.4  0.29  0.89  1.0
  Th  Th2  1  0.4  0.78  0.87  1.0
  Th  Th3  1  0.45  0.06  0.97  1.0
  Th  Th4  1  0.45  0.73  0.41  1.0
  Th  Th5  1  0.45  0.55  0.95  1.0
  Pd  Pd6  1  0.0  0.0  0.0  1.0
  Pd  Pd7  1  0.19  0.73  0.87  1.0
  Pd  Pd8  1  0.19  0.34  0.86  1.0
  Pd  Pd9  1  0.19  0.51  0.85  1.0
  Pd  Pd10  1  0.65  0.11  0.97  1.0
  Pd  Pd11  1  0.65  0.33  0.99  1.0
  Pd  Pd12  1  0.65  0.5  0.98  1.0
  Pd  Pd13  1  0.92  0.92  0.92  1.0

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