data_Hf2GaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   129.66
_cell_angle_beta   129.66
_cell_angle_gamma   73.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GaAu
_chemical_formula_sum   'Hf2 Ga1 Au1'
_cell_volume   75.48
_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  Hf2  1  0.0  0.16  0.03  1.0
  Hf  Hf3  1  0.16  0.0  0.03  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.05  1.0

data_Hf2GaAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   126.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2GaAu
_chemical_formula_sum   'Hf4 Ga2 Au2'
_cell_volume   150.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.05  0.08  0.13  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.45  0.5  0.95  1.0

Hf Hf Ga Au
Hf Hf Ga Au 0 2 o o o 1 2 o o o 2 3 o o o 