data_BaGaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.26
_cell_length_c   3.81
_cell_angle_alpha   80.83
_cell_angle_beta   65.52
_cell_angle_gamma   33.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaB
_chemical_formula_sum   'Ba1 Ga1 B1'
_cell_volume   75.9
_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  0.95  0.27  0.86  1.0
  Ga  Ga2  1  0.95  0.27  0.67  1.0
  B  B0  1  0.95  0.27  0.26  1.0

data_BaGaB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.9
_cell_length_b   11.89
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   120.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaGaB
_chemical_formula_sum   'Ba2 Ga2 B2'
_cell_volume   151.8
_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
  Ba  Ba0  2  0.27  0.0  0.19  1.0
  Ga  Ga1  2  0.27  0.0  0.38  1.0
  B  B2  2  0.27  0.0  0.79  1.0

Ba Ga B