data_HfZr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   145.02
_cell_angle_beta   131.2
_cell_angle_gamma   61.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Cu
_chemical_formula_sum   'Hf1 Zr2 Cu1'
_cell_volume   80.04
_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  Hf1  1  0.0  0.0  0.92  1.0
  Zr  Zr2  1  0.72  0.0  0.26  1.0
  Zr  Zr3  1  0.0  0.36  0.66  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_HfZr2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.73
_cell_length_c   5.72
_cell_angle_alpha   114.4
_cell_angle_beta   107.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Cu
_chemical_formula_sum   'Hf1 Zr2 Cu1'
_cell_volume   80.04
_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  0.92  0.92  1.0
  Zr  Zr1  1  0.0  0.26  0.54  1.0
  Zr  Zr2  1  0.64  0.29  0.29  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

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