data_NaBBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBBr
_chemical_formula_sum   'Na1 B1 Br1'
_cell_volume   64.61
_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
  Na  Na2  1  0.0  0.6  0.48  1.0
  B  B0  1  0.0  0.0  0.51  1.0
  Br  Br1  1  0.25  0.3  0.69  1.0

data_NaBBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBBr
_chemical_formula_sum   'Na1 B1 Br1'
_cell_volume   64.61
_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
  Na  Na0  1  0.48  0.0  0.6  1.0
  B  B1  1  0.51  0.0  0.0  1.0
  Br  Br2  1  0.69  0.25  0.3  1.0

Na B Br
Na B Br 0 1 o + o 1 2 o o o 