data_YHf2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   4.94
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Ni
_chemical_formula_sum   'Y1 Hf2 Ni1'
_cell_volume   83.56
_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  0.66  0.47  0.0  1.0
  Hf  Hf0  1  0.66  0.0  0.55  1.0
  Hf  Hf1  1  0.0  0.47  0.55  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_YHf2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.94
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Ni
_chemical_formula_sum   'Y1 Hf2 Ni1'
_cell_volume   83.56
_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  0.66  0.47  0.0  1.0
  Hf  Hf1  1  0.0  0.47  0.55  1.0
  Hf  Hf2  1  0.66  0.0  0.55  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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