data_NaBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBBr2
_chemical_formula_sum   'Na1 B1 Br2'
_cell_volume   98.56
_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  Na3  1  0.06  0.06  0.04  1.0
  B  B0  1  0.0  0.0  0.86  1.0
  Br  Br1  1  0.06  0.06  0.02  1.0
  Br  Br2  1  0.0  0.0  0.62  1.0

data_NaBBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaBBr2
_chemical_formula_sum   'Na2 B2 Br4'
_cell_volume   197.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.06  0.0  0.04  1.0
  B  B1  2  0.0  0.0  0.86  1.0
  Br  Br2  2  0.0  0.0  0.62  1.0
  Br  Br3  2  0.06  0.0  0.02  1.0

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