data_HfGa2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   130.02
_cell_angle_beta   130.02
_cell_angle_gamma   73.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2Ru
_chemical_formula_sum   'Hf1 Ga2 Ru1'
_cell_volume   64.96
_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  0.05  0.0  0.94  1.0
  Ga  Ga0  1  0.0  0.05  0.94  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.88  1.0

data_HfGa2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   4.84
_cell_angle_alpha   114.99
_cell_angle_beta   114.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2Ru
_chemical_formula_sum   'Hf1 Ga2 Ru1'
_cell_volume   64.96
_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  0.06  0.0  0.1  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.1  0.05  0.1  1.0
  Ru  Ru3  1  0.12  0.0  0.12  1.0

Hf Ga Ga Ru
Hf Ga Ga Ru 0 3 o o o 0 1 o o o 0 2 o o + 1 3 o o o 1 2 o o + 