data_BaB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB3
_chemical_formula_sum   'Ba1 B3'
_cell_volume   56.45
_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  Ba3  1  0.0  0.0  0.2  1.0
  B  B0  1  1.0  0.84  0.62  1.0
  B  B1  1  1.0  0.84  0.77  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_BaB3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.19
_cell_length_b   5.53
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaB3
_chemical_formula_sum   'Ba2 B6'
_cell_volume   112.91
_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  0.0  0.0  0.2  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.34  0.5  0.62  1.0
  B  B3  2  0.34  0.5  0.77  1.0

Ba B B B
Ba B B B 0 3 o o o 1 2 o o o 