data_BaGaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.24
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   108.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaB2
_chemical_formula_sum   'Ba1 Ga1 B2'
_cell_volume   72.46
_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  Ba2  1  0.75  0.62  0.01  1.0
  Ga  Ga3  1  0.74  0.0  0.72  1.0
  B  B0  1  0.79  0.62  0.35  1.0
  B  B1  1  0.89  0.0  0.18  1.0

data_BaGaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.92
_cell_length_c   6.01
_cell_angle_alpha   108.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaB2
_chemical_formula_sum   'Ba1 Ga1 B2'
_cell_volume   72.46
_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  0.38  0.25  0.99  1.0
  Ga  Ga1  1  0.0  0.26  0.28  1.0
  B  B2  1  0.0  0.11  0.82  1.0
  B  B3  1  0.38  0.21  0.65  1.0

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