data_Y2HfNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.51
_cell_length_b   9.51
_cell_length_c   9.51
_cell_angle_alpha   20.83
_cell_angle_beta   20.83
_cell_angle_gamma   20.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfNi
_chemical_formula_sum   'Y2 Hf1 Ni1'
_cell_volume   95.19
_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  0.54  1.0
  Y  Y3  1  0.0  0.0  0.36  1.0
  Hf  Hf0  1  0.0  0.0  0.95  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_Y2HfNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   3.44
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   102.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2HfNi
_chemical_formula_sum   'Y4 Hf2 Ni2'
_cell_volume   190.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.46  1.0
  Y  Y1  2  -0.0  0.0  0.64  1.0
  Hf  Hf2  2  -0.0  0.0  0.05  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

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