data_Hf3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   144.9
_cell_angle_beta   129.52
_cell_angle_gamma   62.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr
_chemical_formula_sum   'Hf3 Zr1'
_cell_volume   89.29
_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
  Hf  Hf0  1  0.0  0.51  0.51  1.0
  Hf  Hf1  1  0.0  0.0  0.02  1.0
  Hf  Hf2  1  0.77  0.0  0.51  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_Hf3Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.02
_cell_length_c   5.88
_cell_angle_alpha   115.24
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr
_chemical_formula_sum   'Hf3 Zr1'
_cell_volume   89.29
_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
  Hf  Hf0  1  0.0  0.02  0.02  1.0
  Hf  Hf1  1  0.0  0.51  0.73  1.0
  Hf  Hf2  1  0.49  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

Hf Hf Hf Zr
Hf Hf Hf Zr 0 3 o + + 0 3 o o o 0 1 o + + 0 1 o o o 0 2 - + o 1 3 o o o 1 2 - o - 2 3 + o + 