The material described by SB12 crystallizes in the trigonal R3m space group. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one B(2), one B(3), two equivalent B(1), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(1), one B(4), two equivalent B(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 5-coordinate geometry to one B(1), two equivalent B(2), and two equivalent B(4) atoms. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one B(2), two equivalent B(1), two equivalent B(3), and one S(1) atom. S(1) is bonded in a trigonal non-coplanar geometry to three equivalent B(4) atoms. is represented by the CIF card [CIF]
data_B12S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.229
_cell_length_c   5.229
_cell_angle_alpha   64.644
_cell_angle_beta   64.644
_cell_angle_gamma   64.644
_symmetry_Int_Tables_number   1
_cell_volume   111.379
_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
  B  B0  1  0.828  0.504  0.504  1.0
  B  B1  1  0.504  0.504  0.828  1.0
  B  B2  1  0.504  0.828  0.504  1.0
  B  B3  1  0.166  0.495  0.495  1.0
  B  B4  1  0.495  0.495  0.166  1.0
  B  B5  1  0.495  0.166  0.495  1.0
  B  B6  1  0.821  0.301  0.301  1.0
  B  B7  1  0.301  0.301  0.821  1.0
  B  B8  1  0.301  0.821  0.301  1.0
  B  B9  1  0.201  0.686  0.686  1.0
  B  B10  1  0.686  0.686  0.201  1.0
  B  B11  1  0.686  0.201  0.686  1.0
  S  S12  1  0.914  0.914  0.914  1.0
[/CIF]
.
The material described by SB12 crystallizes in the trigonal R3m space group. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one B(2), one B(3), two equivalent B(1), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(1), one B(4), two equivalent B(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 5-coordinate geometry to one B(1), two equivalent B(2), and two equivalent B(4) atoms. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one B(2), two equivalent B(1), two equivalent B(3), and one S(1) atom. S(1) is bonded in a trigonal non-coplanar geometry to three equivalent B(4) atoms. is represented by the CIF card [CIF]
data_B12S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.229
_cell_length_c   5.229
_cell_angle_alpha   64.644
_cell_angle_beta   64.644
_cell_angle_gamma   64.644
_symmetry_Int_Tables_number   1
_cell_volume   111.379
_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
  B  B0  1  0.828  0.504  0.504  1.0
  B  B1  1  0.504  0.504  0.828  1.0
  B  B2  1  0.504  0.828  0.504  1.0
  B  B3  1  0.166  0.495  0.495  1.0
  B  B4  1  0.495  0.495  0.166  1.0
  B  B5  1  0.495  0.166  0.495  1.0
  B  B6  1  0.821  0.301  0.301  1.0
  B  B7  1  0.301  0.301  0.821  1.0
  B  B8  1  0.301  0.821  0.301  1.0
  B  B9  1  0.201  0.686  0.686  1.0
  B  B10  1  0.686  0.686  0.201  1.0
  B  B11  1  0.686  0.201  0.686  1.0
  S  S12  1  0.914  0.914  0.914  1.0
[/CIF]
.