data_ThSi2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   3.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSi2Ru3
_chemical_formula_sum   'Th1 Si2 Ru3'
_cell_volume   100.0
_cell_formula_units_Z   1
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
  Si  Si1  1  0.0  0.26  0.0  1.0
  Si  Si2  1  0.82  0.63  0.0  1.0
  Ru  Ru3  1  0.41  0.44  0.81  1.0
  Ru  Ru4  1  0.59  0.44  0.81  1.0
  Ru  Ru5  1  0.82  0.0  0.81  1.0

data_ThSi2Ru3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSi2Ru3
_chemical_formula_sum   'Th1 Si2 Ru3'
_cell_volume   100.0
_cell_formula_units_Z   1
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
  Si  Si1  1  -0.0  0.82  0.63  1.0
  Si  Si2  1  -0.0  -0.0  0.26  1.0
  Ru  Ru3  1  0.81  0.41  0.44  1.0
  Ru  Ru4  1  0.81  0.59  0.44  1.0
  Ru  Ru5  1  0.81  0.82  0.0  1.0

Th Si Si Ru Ru Ru
Th Si Si Ru Ru Ru 0 5 - o - 0 1 o o o 1 5 - o - 2 4 o o - 3 4 o o o 