data_HfCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   3.89
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuSi
_chemical_formula_sum   'Hf4 Cu4 Si4'
_cell_volume   181.98
_cell_formula_units_Z   4
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  Hf4  1  0.36  0.91  0.39  1.0
  Hf  Hf5  1  0.14  0.91  0.24  1.0
  Hf  Hf6  1  0.3  0.97  0.02  1.0
  Hf  Hf7  1  0.08  0.97  0.88  1.0
  Cu  Cu0  1  0.37  0.91  0.18  1.0
  Cu  Cu1  1  0.15  0.91  0.72  1.0
  Cu  Cu2  1  0.29  0.97  0.55  1.0
  Cu  Cu3  1  0.07  0.97  0.09  1.0
  Si  Si8  1  0.66  0.91  0.52  1.0
  Si  Si9  1  0.44  0.91  0.39  1.0
  Si  Si10  1  0.0  0.97  0.88  1.0
  Si  Si11  1  0.78  0.97  0.75  1.0

data_HfCuSi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.89
_cell_length_b   6.44
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfCuSi
_chemical_formula_sum   'Hf4 Cu4 Si4'
_cell_volume   181.98
_cell_formula_units_Z   4
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  0.03  0.36  0.24  1.0
  Hf  Hf1  2  0.03  0.58  0.39  1.0
  Si  Si2  2  0.03  0.06  0.12  1.0
  Si  Si3  2  0.03  0.28  0.25  1.0
  Cu  Cu4  2  0.03  0.35  0.45  1.0
  Cu  Cu5  2  0.03  0.57  0.91  1.0

Hf Hf Hf Hf Cu Cu Cu Cu Si Si Si Si
Hf Hf Hf Hf Cu Cu Cu Cu Si Si Si Si 0 9 o o o 0 4 o o o 0 6 o o o 1 7 o o o 1 4 o o o 2 4 o o o 2 7 o o o 3 10 o o o 3 5 o o o 3 7 o o + 4 9 o o o 5 10 o o o 5 6 o o o 6 9 o o o 7 10 o o - 8 9 o o o 8 11 o o o 10 11 - o o 