data_Ti2AlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   4.29
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   101.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlRu
_chemical_formula_sum   'Ti2 Al1 Ru1'
_cell_volume   62.59
_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  0.13  0.0  0.81  1.0
  Ti  Ti3  1  0.95  0.14  0.31  1.0
  Al  Al0  1  0.62  0.0  0.45  1.0
  Ru  Ru1  1  0.18  0.14  0.91  1.0

data_Ti2AlRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.29
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   101.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlRu
_chemical_formula_sum   'Ti2 Al1 Ru1'
_cell_volume   62.59
_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  0.13  0.0  0.81  1.0
  Ti  Ti1  1  0.95  0.14  0.31  1.0
  Al  Al2  1  0.62  0.0  0.45  1.0
  Ru  Ru3  1  0.18  0.14  0.91  1.0

Ti Ti Al Ru