data_HfZrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   125.64
_cell_angle_beta   119.05
_cell_angle_gamma   86.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrNi2
_chemical_formula_sum   'Hf1 Zr1 Ni2'
_cell_volume   64.4
_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  0.0  0.34  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.31  0.62  1.0
  Ni  Ni2  1  0.08  0.0  0.71  1.0

data_HfZrNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.95
_cell_angle_beta   62.82
_cell_angle_gamma   62.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrNi2
_chemical_formula_sum   'Hf1 Zr1 Ni2'
_cell_volume   64.4
_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  0.34  -0.0  0.66  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.62  0.0  0.69  1.0
  Ni  Ni3  1  0.63  0.08  0.29  1.0

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