data_Ti2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   131.41
_cell_angle_beta   125.89
_cell_angle_gamma   75.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2RuAu
_chemical_formula_sum   'Ti2 Ru1 Au1'
_cell_volume   63.48
_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  0.96  0.0  0.74  1.0
  Ti  Ti3  1  0.0  0.16  0.01  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.75  1.0

data_Ti2RuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.32
_cell_length_c   4.75
_cell_angle_alpha   117.06
_cell_angle_beta   114.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2RuAu
_chemical_formula_sum   'Ti2 Ru1 Au1'
_cell_volume   63.48
_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  0.74  0.79  1.0
  Ti  Ti1  1  0.84  0.85  0.85  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.75  0.75  1.0

Ti Ti Ru Au