data_Ba2GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   136.09
_cell_angle_beta   136.09
_cell_angle_gamma   63.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaB
_chemical_formula_sum   'Ba2 Ga1 B1'
_cell_volume   115.82
_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  Ba1  1  0.34  0.0  0.65  1.0
  Ba  Ba2  1  0.0  0.0  0.3  1.0
  Ga  Ga3  1  0.0  0.34  0.65  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ba2GaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.25
_cell_angle_alpha   111.96
_cell_angle_beta   111.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaB
_chemical_formula_sum   'Ba2 Ga1 B1'
_cell_volume   115.82
_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  0.35  0.0  0.68  1.0
  Ba  Ba1  1  0.7  0.0  0.7  1.0
  Ga  Ga2  1  0.68  0.34  0.68  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ba Ba Ga B