data_Ba2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.79
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BBr
_chemical_formula_sum   'Ba2 B1 Br1'
_cell_volume   138.97
_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  Ba1  1  0.22  0.4  0.8  1.0
  Ba  Ba2  1  0.0  0.0  0.02  1.0
  B  B0  1  0.0  0.0  0.89  1.0
  Br  Br3  1  0.22  0.4  0.06  1.0

data_Ba2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.79
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BBr
_chemical_formula_sum   'Ba2 B1 Br1'
_cell_volume   138.97
_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  0.02  1.0
  Ba  Ba1  1  0.22  0.4  0.8  1.0
  B  B2  1  0.0  0.0  0.89  1.0
  Br  Br3  1  0.22  0.4  0.06  1.0

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