data_Hf2Ga3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   6.48
_cell_angle_alpha   126.82
_cell_angle_beta   126.82
_cell_angle_gamma   45.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ga3Cu
_chemical_formula_sum   'Hf2 Ga3 Cu1'
_cell_volume   100.91
_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  0.68  0.0  0.99  1.0
  Hf  Hf1  1  0.06  0.0  0.9  1.0
  Ga  Ga2  1  0.89  0.0  0.03  1.0
  Ga  Ga3  1  0.83  0.0  0.03  1.0
  Ga  Ga4  1  0.97  0.0  0.92  1.0
  Cu  Cu5  1  0.63  0.0  0.9  1.0

data_Hf2Ga3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   5.36
_cell_length_c   5.39
_cell_angle_alpha   74.03
_cell_angle_beta   67.41
_cell_angle_gamma   67.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ga3Cu
_chemical_formula_sum   'Hf2 Ga3 Cu1'
_cell_volume   100.91
_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  0.16  0.9  1.0
  Hf  Hf1  1  0.0  0.69  0.99  1.0
  Ga  Ga2  1  0.0  0.06  0.92  1.0
  Ga  Ga3  1  0.0  0.8  0.03  1.0
  Ga  Ga4  1  0.0  0.87  0.03  1.0
  Cu  Cu5  1  0.0  0.73  0.9  1.0

Hf Hf Ga Ga Ga Cu
Hf Hf Ga Ga Ga Cu 0 5 o o o 1 4 - o o 2 3 o o o 