data_Hf3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.01
_cell_angle_alpha   105.47
_cell_angle_beta   105.47
_cell_angle_gamma   119.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr
_chemical_formula_sum   'Hf6 Zr2'
_cell_volume   181.57
_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
  Hf  Hf0  1  0.41  0.68  0.81  1.0
  Hf  Hf1  1  0.2  0.68  0.82  1.0
  Hf  Hf2  1  0.81  0.47  0.82  1.0
  Hf  Hf3  1  0.8  0.32  0.28  1.0
  Hf  Hf4  1  0.01  0.32  0.26  1.0
  Hf  Hf5  1  0.41  0.53  0.27  1.0
  Zr  Zr6  1  0.81  0.91  0.82  1.0
  Zr  Zr7  1  0.41  0.09  0.27  1.0

data_Hf3Zr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.01
_cell_length_b   6.02
_cell_length_c   6.42
_cell_angle_alpha   105.49
_cell_angle_beta   105.47
_cell_angle_gamma   115.49
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Zr
_chemical_formula_sum   'Hf6 Zr2'
_cell_volume   181.57
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Hf  Hf0  2  0.08  0.32  0.62  1.0
  Hf  Hf1  2  0.1  0.32  0.41  1.0
  Hf  Hf2  2  0.31  0.53  0.23  1.0
  Zr  Zr3  2  0.14  0.91  0.21  1.0

Hf Hf Hf Hf Hf Hf Zr Zr