data_Ti2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   4.24
_cell_angle_alpha   112.18
_cell_angle_beta   112.18
_cell_angle_gamma   35.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuRu
_chemical_formula_sum   'Ti2 Cu1 Ru1'
_cell_volume   58.31
_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  0.08  0.0  0.08  1.0
  Ti  Ti3  1  0.17  0.0  0.87  1.0
  Cu  Cu0  1  0.91  0.0  0.98  1.0
  Ru  Ru1  1  0.75  0.0  0.9  1.0

data_Ti2CuRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.24
_cell_length_c   5.06
_cell_angle_alpha   112.18
_cell_angle_beta   107.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuRu
_chemical_formula_sum   'Ti2 Cu1 Ru1'
_cell_volume   58.31
_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  0.08  0.08  1.0
  Ti  Ti1  1  0.0  0.87  0.17  1.0
  Cu  Cu2  1  0.0  0.98  0.91  1.0
  Ru  Ru3  1  0.0  0.9  0.75  1.0

Ti Ti Cu Ru