data_ThAlRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAlRh
_chemical_formula_sum   'Th3 Al3 Rh3'
_cell_volume   187.68
_cell_formula_units_Z   3
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  0.5  0.6  0.0  1.0
  Th  Th1  1  0.1  0.64  0.0  1.0
  Th  Th2  1  0.01  0.0  0.0  1.0
  Al  Al3  1  0.23  0.8  0.08  1.0
  Al  Al4  1  0.84  0.45  0.08  1.0
  Al  Al5  1  0.54  0.0  0.08  1.0
  Rh  Rh6  1  0.0  0.17  0.08  1.0
  Rh  Rh7  1  0.61  0.08  0.08  1.0
  Rh  Rh8  1  0.0  0.0  0.0  1.0

data_ThAlRh
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAlRh
_chemical_formula_sum   'Th3 Al3 Rh3'
_cell_volume   187.68
_cell_formula_units_Z   3
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  0.01  0.0  1.0
  Th  Th1  1  0.0  0.1  0.64  1.0
  Th  Th2  1  0.0  0.5  0.6  1.0
  Al  Al3  1  0.08  0.23  0.8  1.0
  Al  Al4  1  0.08  0.54  0.0  1.0
  Al  Al5  1  0.08  0.84  0.45  1.0
  Rh  Rh6  1  0.0  0.0  0.0  1.0
  Rh  Rh7  1  0.08  0.0  0.17  1.0
  Rh  Rh8  1  0.08  0.61  0.08  1.0

Th Th Th Al Al Al Rh Rh Rh
Th Th Th Al Al Al Rh Rh Rh 0 6 o o o 0 7 o + o 0 5 o + o 0 3 o o o 0 1 o o o 0 4 o o o 0 8 + + o 0 2 + + o 1 3 o o o 1 4 - o o 2 8 o o o 2 6 o o o 5 7 o o o 6 8 o o o 