data_BaGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   140.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa
_chemical_formula_sum   'Ba2 Ga2'
_cell_volume   146.6
_cell_formula_units_Z   2
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  0.43  0.09  0.12  1.0
  Ba  Ba1  1  0.43  0.91  0.37  1.0
  Ga  Ga2  1  0.43  0.98  0.12  1.0
  Ga  Ga3  1  0.43  0.02  0.37  1.0

data_BaGa
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.49
_cell_length_b   4.86
_cell_length_c   7.14
_cell_angle_alpha   109.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaGa
_chemical_formula_sum   'Ba2 Ga2'
_cell_volume   146.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.12  0.09  0.09  1.0
  Ga  Ga1  2  0.12  0.98  0.98  1.0

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