data_YTi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.31
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   103.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Ru
_chemical_formula_sum   'Y1 Ti2 Ru1'
_cell_volume   75.82
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.98  0.15  0.95  1.0
  Ti  Ti2  1  0.75  0.15  0.69  1.0
  Ru  Ru0  1  0.86  0.0  0.82  1.0

data_YTi2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.31
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   103.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Ru
_chemical_formula_sum   'Y1 Ti2 Ru1'
_cell_volume   75.82
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.75  0.15  0.69  1.0
  Ti  Ti2  1  0.98  0.15  0.95  1.0
  Ru  Ru3  1  0.86  0.0  0.82  1.0

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