data_Y2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.05
_cell_length_b   16.05
_cell_length_c   16.05
_cell_angle_alpha   168.1
_cell_angle_beta   168.1
_cell_angle_gamma   16.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Hf
_chemical_formula_sum   'Y4 Hf2'
_cell_volume   175.75
_cell_formula_units_Z   2
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  0.66  0.0  0.61  1.0
  Y  Y3  1  0.66  0.0  0.27  1.0
  Y  Y4  1  0.0  0.0  0.55  1.0
  Y  Y5  1  0.0  0.0  0.21  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.66  0.94  1.0

data_Y2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   16.05
_cell_angle_alpha   95.95
_cell_angle_beta   95.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Hf
_chemical_formula_sum   'Y4 Hf2'
_cell_volume   175.75
_cell_formula_units_Z   2
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  0.21  0.21  0.21  1.0
  Y  Y1  1  0.27  0.6  0.6  1.0
  Y  Y2  1  0.55  0.55  0.55  1.0
  Y  Y3  1  0.61  0.95  0.95  1.0
  Hf  Hf4  1  0.0  0.0  0.0  1.0
  Hf  Hf5  1  0.28  0.94  0.28  1.0

Y Y Y Y Hf Hf
Y Y Y Y Hf Hf 0 4 + o + 1 2 + o o 3 5 o - - 