data_Ti2PdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   136.0
_cell_angle_beta   136.0
_cell_angle_gamma   63.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PdRu
_chemical_formula_sum   'Ti2 Pd1 Ru1'
_cell_volume   61.37
_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
  Ti  Ti2  1  0.0  0.89  0.14  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.89  0.0  0.14  1.0
  Ru  Ru1  1  0.0  0.0  0.28  1.0

data_Ti2PdRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.05
_cell_angle_alpha   112.0
_cell_angle_beta   112.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PdRu
_chemical_formula_sum   'Ti2 Pd1 Ru1'
_cell_volume   61.37
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.25  0.14  0.25  1.0
  Pd  Pd2  1  0.14  0.25  0.25  1.0
  Ru  Ru3  1  0.28  0.28  0.28  1.0

Ti Ti Pd Ru
Ti Ti Pd Ru 0 3 o + o 0 2 - + o 0 1 o + o 1 2 - o o 2 3 + o o 