data_BaHf2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   5.34
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ga
_chemical_formula_sum   'Ba1 Hf2 Ga1'
_cell_volume   99.79
_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
  Ba  Ba0  1  0.66  0.0  0.81  1.0
  Hf  Hf2  1  0.0  0.67  0.81  1.0
  Hf  Hf3  1  0.66  0.67  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0

data_BaHf2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.34
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ga
_chemical_formula_sum   'Ba1 Hf2 Ga1'
_cell_volume   99.79
_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
  Ba  Ba0  1  0.66  0.0  0.81  1.0
  Hf  Hf1  1  0.0  0.67  0.81  1.0
  Hf  Hf2  1  0.66  0.67  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

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