data_ThRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThRh3
_chemical_formula_sum   'Th2 Rh6'
_cell_volume   141.91
_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  Th6  1  0.0  0.41  0.17  1.0
  Th  Th7  1  0.96  0.71  0.51  1.0
  Rh  Rh0  1  0.0  0.62  0.51  1.0
  Rh  Rh1  1  0.55  0.31  0.51  1.0
  Rh  Rh2  1  0.45  0.31  0.51  1.0
  Rh  Rh3  1  0.96  0.5  0.17  1.0
  Rh  Rh4  1  0.4  0.81  0.17  1.0
  Rh  Rh5  1  0.51  0.81  0.17  1.0

data_ThRh3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.69
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ThRh3
_chemical_formula_sum   'Th2 Rh6'
_cell_volume   141.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.17  0.48  0.65  1.0
  Rh  Rh1  2  0.17  0.08  0.25  1.0
  Rh  Rh2  2  0.17  0.52  0.56  1.0
  Rh  Rh3  2  0.17  0.97  0.25  1.0

Th Th Rh Rh Rh Rh Rh Rh
Th Th Rh Rh Rh Rh Rh Rh 0 5 - o o 1 2 + o o 3 4 o o o 6 7 o o o 