data_BaB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   127.15
_cell_angle_beta   127.15
_cell_angle_gamma   78.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Br
_chemical_formula_sum   'Ba1 B2 Br1'
_cell_volume   92.79
_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  0.37  0.0  0.07  1.0
  B  B0  1  0.0  0.37  0.07  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.14  1.0

data_BaB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   5.32
_cell_angle_alpha   116.43
_cell_angle_beta   116.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Br
_chemical_formula_sum   'Ba1 B2 Br1'
_cell_volume   92.79
_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  0.07  0.7  0.7  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.7  0.07  0.7  1.0
  Br  Br3  1  0.14  0.14  0.14  1.0

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