data_Co21(SnB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co21(SnB3)2
_chemical_formula_sum   'Co21 Sn2 B6'
_cell_volume   295.4
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.07  0.07  0.07  1.0
  Co  Co2  1  0.07  0.5  0.07  1.0
  Co  Co3  1  0.07  0.07  0.5  1.0
  Co  Co4  1  0.5  0.07  0.07  1.0
  Co  Co5  1  0.5  0.5  0.07  1.0
  Co  Co6  1  0.07  0.5  0.5  1.0
  Co  Co7  1  0.5  0.07  0.5  1.0
  Co  Co8  1  0.5  0.5  0.5  1.0
  Co  Co9  1  0.77  0.77  0.0  1.0
  Co  Co10  1  0.77  0.0  0.77  1.0
  Co  Co11  1  0.77  0.29  0.52  1.0
  Co  Co12  1  0.52  0.77  0.29  1.0
  Co  Co13  1  0.77  0.52  0.29  1.0
  Co  Co14  1  0.0  0.77  0.77  1.0
  Co  Co15  1  0.29  0.77  0.52  1.0
  Co  Co16  1  0.52  0.29  0.77  1.0
  Co  Co17  1  0.0  0.52  0.52  1.0
  Co  Co18  1  0.29  0.52  0.77  1.0
  Co  Co19  1  0.52  0.0  0.52  1.0
  Co  Co20  1  0.52  0.52  0.0  1.0
  Sn  Sn21  1  0.64  0.64  0.64  1.0
  Sn  Sn22  1  0.93  0.93  0.93  1.0
  B  B23  1  0.29  0.29  0.92  1.0
  B  B24  1  0.29  0.65  0.29  1.0
  B  B25  1  0.29  0.92  0.29  1.0
  B  B26  1  0.65  0.29  0.29  1.0
  B  B27  1  0.92  0.29  0.29  1.0
  B  B28  1  0.29  0.29  0.65  1.0

data_Co21(SnB3)2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   18.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co21(SnB3)2
_chemical_formula_sum   'Co63 Sn6 B18'
_cell_volume   886.2
_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
  Co  Co0  18  0.01  0.76  0.48  1.0
  Co  Co1  9  0.01  0.51  0.99  1.0
  Co  Co2  9  0.05  0.52  0.45  1.0
  Co  Co3  9  0.08  0.15  0.15  1.0
  Co  Co4  9  0.19  0.38  0.31  1.0
  Co  Co5  3  0.0  0.0  0.0  1.0
  Co  Co6  3  0.0  0.0  0.5  1.0
  Co  Co7  3  0.0  0.0  0.93  1.0
  Sn  Sn8  3  0.0  0.0  0.07  1.0
  Sn  Sn9  3  0.0  0.0  0.36  1.0
  B  B10  9  0.09  0.54  0.26  1.0
  B  B11  9  0.21  0.42  0.5  1.0

Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Sn Sn B B B B B B
Co21(B3Sn)2 crystallizes in the trigonal R3m space group. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded in a linear geometry to one Co(2) and one Sn(2) atom. The Co(1)-Co(2) bond length is 1.34 Å. The Co(1)-Sn(2) bond length is 1.30 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one Co(1) and three equivalent B(1) atoms. All Co(2)-B(1) bond lengths are 2.29 Å. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to two equivalent Co(6) and two equivalent B(1) atoms. Both Co(3)-Co(6) bond lengths are 2.26 Å. Both Co(3)-B(1) bond lengths are 1.97 Å. In the fourth Co site, Co(4) is bonded in a 3-coordinate geometry to one Co(8) and two equivalent B(2) atoms. The Co(4)-Co(8) bond length is 0.45 Å. Both Co(4)-B(2) bond lengths are 1.97 Å. In the fifth Co site, Co(5) is bonded in a 10-coordinate geometry to six equivalent Co(7), three equivalent B(2), and one Sn(1) atom. All Co(5)-Co(7) bond lengths are 1.86 Å. All Co(5)-B(2) bond lengths are 2.29 Å. The Co(5)-Sn(1) bond length is 2.64 Å. In the sixth Co site, Co(6) is bonded in a 7-coordinate geometry to two equivalent Co(3), two equivalent Co(6), two equivalent Co(7), and one Sn(2) atom. Both Co(6)-Co(6) bond lengths are 1.73 Å. Both Co(6)-Co(7) bond lengths are 2.02 Å. The Co(6)-Sn(2) bond length is 1.82 Å. In the seventh Co site, Co(7) is bonded in a distorted single-bond geometry to one Co(5), one Co(6), and one B(1) atom. The Co(7)-B(1) bond length is 1.52 Å. In the eighth Co site, Co(8) is bonded in a distorted single-bond geometry to one Co(4) and one Sn(1) atom. The Co(8)-Sn(1) bond length is 2.18 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one Co(2), two equivalent Co(3), two equivalent Co(7), and one B(2) atom. The B(1)-B(2) bond length is 1.98 Å. In the second B site, B(2) is bonded in a 2-coordinate geometry to one Co(5), two equivalent Co(4), and one B(1) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(2) is bonded in a 4-coordinate geometry to one Co(1) and three equivalent Co(6) atoms. In the second Sn site, Sn(1) is bonded in a distorted trigonal non-coplanar geometry to one Co(5) and three equivalent Co(8) atoms.