data_Y2HfRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   4.9
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfRu
_chemical_formula_sum   'Y2 Hf1 Ru1'
_cell_volume   89.94
_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  0.83  0.45  0.0  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.45  0.51  1.0
  Ru  Ru1  1  0.83  0.0  0.51  1.0

data_Y2HfRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.66
_cell_length_b   5.01
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Y2HfRu
_chemical_formula_sum   'Y2 Hf1 Ru1'
_cell_volume   89.94
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.0  1.0
  Y  Y1  1  0.83  0.5  0.45  1.0
  Hf  Hf2  1  0.0  0.0  0.45  1.0
  Ru  Ru3  1  0.83  0.0  0.0  1.0

Y Y Hf Ru
Y Y Hf Ru 0 1 + o o 0 1 + + o 0 2 + o - 0 2 + o o 1 3 - o - 1 3 - o o 2 3 - o o 2 3 - + o 