data_Zn4SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4SiB
_chemical_formula_sum   'Zn4 Si1 B1'
_cell_volume   90.72
_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
  Zn  Zn2  1  0.67  0.67  0.46  1.0
  Zn  Zn3  1  0.67  0.46  0.67  1.0
  Zn  Zn4  1  0.46  0.67  0.67  1.0
  Zn  Zn5  1  0.46  0.46  0.46  1.0
  Si  Si1  1  0.78  0.78  0.78  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zn4SiB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn4SiB
_chemical_formula_sum   'Zn12 Si3 B3'
_cell_volume   272.16
_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
  Zn  Zn0  9  0.14  0.07  0.4  1.0
  Zn  Zn1  3  0.0  0.0  0.54  1.0
  Si  Si2  3  0.0  0.0  0.22  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Zn Zn Zn Zn Si B
Zn4BSi crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one Zn(2), two equivalent Zn(1), one B(1), and two equivalent Si(1) atoms. The Zn(1)-Zn(2) bond length is 1.85 Å. Both Zn(1)-Zn(1) bond lengths are 1.07 Å. The Zn(1)-B(1) bond length is 2.43 Å. There is one shorter (2.33 Å) and one longer (2.96 Å) Zn(1)-Si(1) bond length. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent Zn(1) and three equivalent Si(1) atoms. All Zn(2)-Si(1) bond lengths are 2.91 Å. B(1) is bonded in a trigonal non-coplanar geometry to three equivalent Zn(1) and one Si(1) atom. The B(1)-Si(1) bond length is 2.68 Å. Si(1) is bonded in a 10-coordinate geometry to three equivalent Zn(2), six equivalent Zn(1), and one B(1) atom.