data_BaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2
_chemical_formula_sum   'Ba2 B4'
_cell_volume   123.24
_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  0.78  0.61  1.0
  Ba  Ba5  1  0.41  0.39  0.54  1.0
  B  B0  1  0.0  0.0  0.08  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.41  0.39  0.61  1.0
  B  B3  1  0.0  0.78  0.54  1.0

data_BaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2
_chemical_formula_sum   'Ba2 B4'
_cell_volume   123.24
_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  0.78  0.61  1.0
  Ba  Ba1  1  0.41  0.39  0.54  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.0  0.0  0.08  1.0
  B  B4  1  0.0  0.78  0.54  1.0
  B  B5  1  0.41  0.39  0.61  1.0

Ba Ba B B B B