data_BaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   148.92
_cell_angle_beta   106.45
_cell_angle_gamma   81.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2
_chemical_formula_sum   'Ba2 B4'
_cell_volume   105.32
_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  Ba4  1  0.0  0.0  0.34  1.0
  Ba  Ba5  1  0.0  0.0  0.73  1.0
  B  B0  1  0.61  0.99  0.0  1.0
  B  B1  1  0.0  0.49  0.0  1.0
  B  B2  1  0.0  0.71  0.0  1.0
  B  B3  1  0.0  0.61  0.54  1.0

data_BaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   73.55
_cell_angle_beta   74.46
_cell_angle_gamma   74.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2
_chemical_formula_sum   'Ba2 B4'
_cell_volume   105.32
_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  Ba0  1  0.0  -0.0  0.34  1.0
  Ba  Ba1  1  0.0  0.0  0.73  1.0
  B  B2  1  0.49  -0.0  0.51  1.0
  B  B3  1  0.61  0.0  0.92  1.0
  B  B4  1  0.71  0.0  0.29  1.0
  B  B5  1  0.99  0.39  0.01  1.0

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