data_Y2TiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   146.92
_cell_angle_beta   130.22
_cell_angle_gamma   61.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiRu
_chemical_formula_sum   'Y2 Ti1 Ru1'
_cell_volume   90.44
_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  Y2  1  0.0  0.54  0.16  1.0
  Y  Y3  1  0.0  0.0  0.97  1.0
  Ti  Ti1  1  0.0  0.0  0.21  1.0
  Ru  Ru0  1  0.0  0.54  0.24  1.0

data_Y2TiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.07
_cell_length_c   6.03
_cell_angle_alpha   114.89
_cell_angle_beta   106.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiRu
_chemical_formula_sum   'Y2 Ti1 Ru1'
_cell_volume   90.44
_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  0.03  0.03  0.03  1.0
  Y  Y1  1  0.84  0.38  0.38  1.0
  Ti  Ti2  1  0.79  0.79  0.79  1.0
  Ru  Ru3  1  0.76  0.29  0.29  1.0

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