data_YHf5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   8.68
_cell_length_c   8.68
_cell_angle_alpha   21.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf5
_chemical_formula_sum   'Y1 Hf5'
_cell_volume   141.7
_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  Y5  1  0.0  0.0  0.15  1.0
  Hf  Hf0  1  0.56  0.0  0.07  1.0
  Hf  Hf1  1  0.56  0.0  0.37  1.0
  Hf  Hf2  1  0.56  0.0  0.57  1.0
  Hf  Hf3  1  0.0  0.0  0.56  1.0
  Hf  Hf4  1  0.0  0.0  0.72  1.0

data_YHf5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.12
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   100.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf5
_chemical_formula_sum   'Y1 Hf5'
_cell_volume   141.7
_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  0.85  0.0  0.85  1.0
  Hf  Hf1  1  0.28  0.0  0.28  1.0
  Hf  Hf2  1  0.43  0.56  0.43  1.0
  Hf  Hf3  1  0.44  0.0  0.44  1.0
  Hf  Hf4  1  0.63  0.56  0.63  1.0
  Hf  Hf5  1  0.93  0.56  0.93  1.0

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