data_Ti2ReRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   145.53
_cell_angle_beta   131.71
_cell_angle_gamma   60.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReRu
_chemical_formula_sum   'Ti2 Re1 Ru1'
_cell_volume   60.26
_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  0.55  0.0  0.04  1.0
  Ti  Ti3  1  0.0  0.0  0.75  1.0
  Re  Re0  1  0.55  0.0  0.51  1.0
  Ru  Ru1  1  0.0  0.0  0.28  1.0

data_Ti2ReRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.29
_cell_length_c   5.24
_cell_angle_alpha   114.15
_cell_angle_beta   107.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReRu
_chemical_formula_sum   'Ti2 Re1 Ru1'
_cell_volume   60.26
_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  0.04  0.49  1.0
  Ti  Ti1  1  0.0  0.75  0.75  1.0
  Re  Re2  1  0.0  0.51  0.95  1.0
  Ru  Ru3  1  0.0  0.28  0.28  1.0

Ti Ti Re Ru