data_YZrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   4.62
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrRu2
_chemical_formula_sum   'Y1 Zr1 Ru2'
_cell_volume   73.97
_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  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.31  0.39  1.0
  Ru  Ru0  1  0.67  0.31  0.0  1.0
  Ru  Ru1  1  0.67  0.0  0.39  1.0

data_YZrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.62
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrRu2
_chemical_formula_sum   'Y1 Zr1 Ru2'
_cell_volume   73.97
_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
  Zr  Zr1  1  0.0  0.31  0.39  1.0
  Ru  Ru2  1  0.67  0.0  0.39  1.0
  Ru  Ru3  1  0.67  0.31  -0.0  1.0

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