data_Ba3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.32
_cell_length_b   10.32
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3B
_chemical_formula_sum   'Ba6 B2'
_cell_volume   387.74
_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  Ba2  1  0.0  0.82  0.15  1.0
  Ba  Ba3  1  0.85  0.03  0.15  1.0
  Ba  Ba4  1  0.15  0.03  0.15  1.0
  Ba  Ba5  1  0.16  0.12  0.05  1.0
  Ba  Ba6  1  0.31  0.91  0.05  1.0
  Ba  Ba7  1  0.01  0.91  0.05  1.0
  B  B0  1  0.0  0.96  0.05  1.0
  B  B1  1  0.16  0.98  0.15  1.0

data_Ba3B
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.2
_cell_length_b   10.32
_cell_length_c   10.32
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3B
_chemical_formula_sum   'Ba6 B2'
_cell_volume   387.74
_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  0.05  0.07  0.56  1.0
  Ba  Ba1  2  0.05  0.77  0.56  1.0
  Ba  Ba2  2  0.05  0.92  0.35  1.0
  B  B3  2  0.05  0.08  0.51  1.0

Ba Ba Ba Ba Ba Ba B B
Ba Ba Ba Ba Ba Ba B B 0 5 o o o 1 6 + - o 2 7 o - o 2 3 o o o 4 7 o o o 5 6 o o o 