data_Ba3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3B2
_chemical_formula_sum   'Ba3 B2'
_cell_volume   157.68
_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  Ba2  1  0.0  0.0  0.0  1.0
  Ba  Ba3  1  0.65  0.53  0.48  1.0
  Ba  Ba4  1  0.0  0.06  0.01  1.0
  B  B0  1  0.65  0.53  0.09  1.0
  B  B1  1  0.0  0.06  0.4  1.0

data_Ba3B2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3B2
_chemical_formula_sum   'Ba3 B2'
_cell_volume   157.68
_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  Ba0  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.06  0.01  1.0
  Ba  Ba2  1  0.65  0.53  0.48  1.0
  B  B3  1  0.0  0.06  0.4  1.0
  B  B4  1  0.65  0.53  0.09  1.0

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