data_Si4BSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si4BSb
_chemical_formula_sum   'Si4 B1 Sb1'
_cell_volume   98.07
_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
  Si  Si2  1  0.73  0.73  0.59  1.0
  Si  Si3  1  0.73  0.59  0.73  1.0
  Si  Si4  1  0.59  0.73  0.73  1.0
  Si  Si5  1  0.59  0.59  0.59  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.83  0.83  0.83  1.0

data_Si4BSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Si4BSb
_chemical_formula_sum   'Si12 B3 Sb3'
_cell_volume   294.22
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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
  Si  Si0  9  0.1  0.05  0.32  1.0
  Si  Si1  3  0.0  0.0  0.41  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Sb  Sb3  3  0.0  0.0  0.17  1.0

Si Si Si Si B Sb
BSi4Sb crystallizes in the trigonal R3m space group. B(1) is bonded in a trigonal pyramidal geometry to three equivalent Si(1) and one Sb(1) atom. All B(1)-Si(1) bond lengths are 2.56 Å. The B(1)-Sb(1) bond length is 2.15 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to one B(1), one Si(2), two equivalent Si(1), and one Sb(1) atom. The Si(1)-Si(2) bond length is 1.31 Å. Both Si(1)-Si(1) bond lengths are 0.76 Å. The Si(1)-Sb(1) bond length is 1.90 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to three equivalent Si(1) and three equivalent Sb(1) atoms. All Si(2)-Sb(1) bond lengths are 3.20 Å. Sb(1) is bonded in a 4-coordinate geometry to one B(1), three equivalent Si(1), and three equivalent Si(2) atoms.