data_TiNiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   2.69
_cell_angle_alpha   103.12
_cell_angle_beta   103.12
_cell_angle_gamma   117.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiRu2
_chemical_formula_sum   'Ti1 Ni1 Ru2'
_cell_volume   55.0
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.63  0.0  0.0  1.0
  Ru  Ru1  1  0.73  0.84  0.21  1.0
  Ru  Ru2  1  0.73  0.16  0.21  1.0

data_TiNiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.75
_cell_length_c   5.06
_cell_angle_alpha   116.56
_cell_angle_beta   103.12
_cell_angle_gamma   94.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiRu2
_chemical_formula_sum   'Ti1 Ni1 Ru2'
_cell_volume   55.0
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  -0.0  0.0  0.63  1.0
  Ru  Ru2  1  0.04  0.84  0.56  1.0
  Ru  Ru3  1  0.37  0.16  0.89  1.0

Ti Ni Ru Ru
Ti Ni Ru Ru 0 2 - - o 0 1 - o o 1 3 o o o 1 2 o - o 