data_HfGaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGaNi
_chemical_formula_sum   'Hf3 Ga3 Ni3'
_cell_volume   147.72
_cell_formula_units_Z   3
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  Hf3  1  0.0  0.47  0.42  1.0
  Hf  Hf4  1  0.88  0.24  0.42  1.0
  Hf  Hf5  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.38  0.0  0.42  1.0
  Ga  Ga1  1  0.81  0.06  0.42  1.0
  Ga  Ga2  1  0.68  0.65  0.42  1.0
  Ni  Ni6  1  0.95  0.0  0.0  1.0
  Ni  Ni7  1  0.52  0.29  0.0  1.0
  Ni  Ni8  1  0.4  0.42  0.0  1.0

data_HfGaNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   7.75
_cell_length_c   7.75
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGaNi
_chemical_formula_sum   'Hf3 Ga3 Ni3'
_cell_volume   147.72
_cell_formula_units_Z   3
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  0.0  1.0
  Hf  Hf1  1  0.42  0.0  0.47  1.0
  Hf  Hf2  1  0.42  0.88  0.24  1.0
  Ga  Ga3  1  0.42  0.38  0.0  1.0
  Ga  Ga4  1  0.42  0.68  0.65  1.0
  Ga  Ga5  1  0.42  0.81  0.06  1.0
  Ni  Ni6  1  0.0  0.95  0.0  1.0
  Ni  Ni7  1  0.0  0.52  0.29  1.0
  Ni  Ni8  1  0.0  0.4  0.42  1.0

Hf Hf Hf Ga Ga Ga Ni Ni Ni
Hf Hf Hf Ga Ga Ga Ni Ni Ni 0 1 - o o 1 4 o o o 2 6 - o o 2 5 - - o 2 5 - - - 3 7 o o o 3 7 o o + 3 3 o o + 4 5 o - o 5 8 o o o 5 8 o o + 5 7 o o o 5 7 o o + 5 6 o + o 5 6 o + + 5 5 o o + 7 8 o o o 