data_BaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   17.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB
_chemical_formula_sum   'Ba4 B4'
_cell_volume   193.97
_cell_formula_units_Z   4
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  0.77  0.02  0.3  1.0
  Ba  Ba5  1  0.0  0.04  0.25  1.0
  Ba  Ba6  1  0.0  0.04  0.61  1.0
  Ba  Ba7  1  0.77  0.02  0.65  1.0
  B  B0  1  0.0  0.0  0.48  1.0
  B  B1  1  0.0  0.0  0.43  1.0
  B  B2  1  0.77  0.02  0.43  1.0
  B  B3  1  0.0  0.04  0.48  1.0

data_BaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   17.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB
_chemical_formula_sum   'Ba4 B4'
_cell_volume   193.97
_cell_formula_units_Z   4
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  0.04  0.25  1.0
  Ba  Ba1  1  0.0  0.04  0.61  1.0
  Ba  Ba2  1  0.77  0.02  0.3  1.0
  Ba  Ba3  1  0.77  0.02  0.65  1.0
  B  B4  1  0.0  0.0  0.43  1.0
  B  B5  1  0.0  0.0  0.48  1.0
  B  B6  1  0.0  0.04  0.48  1.0
  B  B7  1  0.77  0.02  0.43  1.0

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