data_Y3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35
_cell_length_b   10.35
_cell_length_c   10.35
_cell_angle_alpha   152.79
_cell_angle_beta   152.79
_cell_angle_gamma   38.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Hf
_chemical_formula_sum   'Y6 Hf2'
_cell_volume   231.53
_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  0.0  0.44  0.0  1.0
  Y  Y3  1  0.0  0.0  0.42  1.0
  Y  Y4  1  0.0  0.0  0.1  1.0
  Y  Y5  1  0.0  0.44  0.88  1.0
  Y  Y6  1  0.44  0.0  0.88  1.0
  Y  Y7  1  0.44  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.3  1.0
  Hf  Hf1  1  0.0  0.0  0.22  1.0

data_Y3Hf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   10.35
_cell_angle_alpha   90.0
_cell_angle_beta   109.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y3Hf
_chemical_formula_sum   'Y12 Hf4'
_cell_volume   463.06
_cell_formula_units_Z   4
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  4  0.16  0.28  0.45  1.0
  Y  Y1  4  0.28  0.28  0.56  1.0
  Y  Y2  2  0.1  0.0  0.1  1.0
  Y  Y3  2  0.42  0.0  0.42  1.0
  Hf  Hf4  2  0.22  0.0  0.22  1.0
  Hf  Hf5  2  0.3  0.0  0.3  1.0

Y Y Y Y Y Y Hf Hf
Y Y Y Y Y Y Hf Hf 0 3 o o - 1 6 o o o 2 7 o o o 4 5 o o + 6 7 o o o 