data_TiPd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.56
_cell_angle_alpha   101.5
_cell_angle_beta   101.5
_cell_angle_gamma   34.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2Ru
_chemical_formula_sum   'Ti1 Pd2 Ru1'
_cell_volume   60.05
_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  Ti3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.71  0.0  0.12  1.0
  Pd  Pd1  1  0.59  0.0  0.33  1.0
  Ru  Ru2  1  0.15  0.0  0.23  1.0

data_TiPd2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.56
_cell_length_c   4.85
_cell_angle_alpha   101.5
_cell_angle_beta   107.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2Ru
_chemical_formula_sum   'Ti1 Pd2 Ru1'
_cell_volume   60.05
_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
  Pd  Pd1  1  0.0  0.12  0.71  1.0
  Ru  Ru2  1  0.0  0.23  0.15  1.0
  Pd  Pd3  1  0.0  0.33  0.59  1.0

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