data_HfGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   2.76
_cell_angle_alpha   101.96
_cell_angle_beta   101.96
_cell_angle_gamma   116.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGaCu2
_chemical_formula_sum   'Hf1 Ga1 Cu2'
_cell_volume   63.24
_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  Hf3  1  0.78  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.85  0.76  0.27  1.0
  Cu  Cu1  1  0.85  0.24  0.27  1.0

data_HfGaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.14
_cell_length_c   5.28
_cell_angle_alpha   117.24
_cell_angle_beta   101.96
_cell_angle_gamma   96.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGaCu2
_chemical_formula_sum   'Hf1 Ga1 Cu2'
_cell_volume   63.24
_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  0.78  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.03  0.76  0.6  1.0
  Cu  Cu3  1  0.51  0.24  0.09  1.0

Hf Ga Cu Cu
Hf Ga Cu Cu 0 3 o o o 0 1 + o o 0 2 o - o 1 2 - - o 1 2 - - - 