data_Na3BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35
_cell_length_b   8.35
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3BBr
_chemical_formula_sum   'Na12 B4 Br4'
_cell_volume   581.19
_cell_formula_units_Z   4
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  Na8  1  0.08  0.96  0.63  1.0
  Na  Na9  1  0.09  0.38  0.46  1.0
  Na  Na10  1  0.27  0.79  0.89  1.0
  Na  Na11  1  0.25  0.55  0.72  1.0
  Na  Na12  1  0.63  0.08  0.96  1.0
  Na  Na13  1  0.46  0.09  0.38  1.0
  Na  Na14  1  0.89  0.27  0.79  1.0
  Na  Na15  1  0.72  0.25  0.55  1.0
  Na  Na16  1  0.96  0.63  0.08  1.0
  Na  Na17  1  0.38  0.46  0.09  1.0
  Na  Na18  1  0.79  0.89  0.27  1.0
  Na  Na19  1  0.55  0.72  0.25  1.0
  B  B0  1  0.04  0.04  0.04  1.0
  B  B1  1  0.13  0.3  0.21  1.0
  B  B2  1  0.3  0.21  0.13  1.0
  B  B3  1  0.21  0.13  0.3  1.0
  Br  Br4  1  0.73  0.73  0.73  1.0
  Br  Br5  1  0.44  0.61  0.91  1.0
  Br  Br6  1  0.61  0.91  0.44  1.0
  Br  Br7  1  0.91  0.44  0.61  1.0

data_Na3BBr
_symmetry_space_group_name_H-M   R3
_cell_length_a   11.8
_cell_length_b   11.8
_cell_length_c   14.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Na3BBr
_chemical_formula_sum   'Na36 B12 Br12'
_cell_volume   1743.58
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.05  0.26  0.51  1.0
  Na  Na1  9  0.07  0.22  0.31  1.0
  Na  Na2  9  0.07  0.59  0.56  1.0
  Na  Na3  9  0.14  0.38  0.65  1.0
  B  B4  9  0.09  0.08  0.22  1.0
  B  B5  3  0.0  0.0  0.04  1.0
  Br  Br6  9  0.12  0.41  0.32  1.0
  Br  Br7  3  0.0  0.0  0.73  1.0

Na Na Na Na Na Na Na Na Na Na Na Na B B B B Br Br Br Br