data_Be17Sb12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.2
_cell_length_b   9.2
_cell_length_c   9.2
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be17Sb12
_chemical_formula_sum   'Be17 Sb12'
_cell_volume   598.46
_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
  Be  Be0  1  0.42  0.5  0.42  1.0
  Be  Be1  1  0.89  0.19  0.89  1.0
  Be  Be2  1  0.42  0.12  0.58  1.0
  Be  Be3  1  0.58  0.12  0.42  1.0
  Be  Be4  1  0.42  0.58  0.12  1.0
  Be  Be5  1  0.58  0.42  0.12  1.0
  Be  Be6  1  0.89  0.89  0.19  1.0
  Be  Be7  1  0.42  0.42  0.5  1.0
  Be  Be8  1  0.12  0.58  0.42  1.0
  Be  Be9  1  0.12  0.42  0.58  1.0
  Be  Be10  1  0.5  0.42  0.42  1.0
  Be  Be11  1  0.19  0.89  0.89  1.0
  Be  Be12  1  0.64  0.36  0.64  1.0
  Be  Be13  1  0.67  0.67  0.67  1.0
  Be  Be14  1  0.64  0.64  0.36  1.0
  Be  Be15  1  0.36  0.64  0.64  1.0
  Be  Be16  1  0.0  0.0  0.0  1.0
  Sb  Sb17  1  0.09  0.7  0.09  1.0
  Sb  Sb18  1  0.22  0.01  0.22  1.0
  Sb  Sb19  1  0.78  0.61  0.22  1.0
  Sb  Sb20  1  0.22  0.61  0.78  1.0
  Sb  Sb21  1  0.78  0.22  0.61  1.0
  Sb  Sb22  1  0.22  0.78  0.61  1.0
  Sb  Sb23  1  0.22  0.22  0.01  1.0
  Sb  Sb24  1  0.09  0.09  0.7  1.0
  Sb  Sb25  1  0.61  0.22  0.78  1.0
  Sb  Sb26  1  0.61  0.78  0.22  1.0
  Sb  Sb27  1  0.7  0.09  0.09  1.0
  Sb  Sb28  1  0.01  0.22  0.22  1.0

data_Be17Sb12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.02
_cell_length_b   15.02
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be17Sb12
_chemical_formula_sum   'Be51 Sb36'
_cell_volume   1795.38
_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+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'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Be  Be0  18  0.05  0.26  0.37  1.0
  Be  Be1  9  0.06  0.03  0.45  1.0
  Be  Be2  9  0.09  0.18  0.55  1.0
  Be  Be3  9  0.2  0.1  0.99  1.0
  Be  Be4  3  0.0  0.0  0.0  1.0
  Be  Be5  3  0.0  0.0  0.67  1.0
  Sb  Sb6  18  0.02  0.42  0.2  1.0
  Sb  Sb7  9  0.07  0.14  0.15  1.0
  Sb  Sb8  9  0.08  0.54  0.63  1.0

Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb
Be17Sb12 crystallizes in the trigonal R3m space group. There are six inequivalent Be sites. In the first Be site, Be(1) is bonded in a 2-coordinate geometry to one Be(5) and two equivalent Be(1) atoms. The Be(1)-Be(5) bond length is 2.22 Å. Both Be(1)-Be(1) bond lengths are 1.26 Å. In the second Be site, Be(2) is bonded in a 4-coordinate geometry to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. Both Be(2)-Sb(1) bond lengths are 3.05 Å. Both Be(2)-Sb(2) bond lengths are 2.75 Å. Both Be(2)-Sb(3) bond lengths are 2.63 Å. In the third Be site, Be(3) is bonded in a distorted single-bond geometry to one Sb(2) and one Sb(3) atom. The Be(3)-Sb(2) bond length is 2.81 Å. The Be(3)-Sb(3) bond length is 1.68 Å. In the fourth Be site, Be(4) is bonded in a 2-coordinate geometry to one Be(5) and two equivalent Sb(3) atoms. The Be(4)-Be(5) bond length is 2.62 Å. Both Be(4)-Sb(3) bond lengths are 2.16 Å. In the fifth Be site, Be(5) is bonded in a 6-coordinate geometry to three equivalent Be(1) and three equivalent Be(4) atoms. In the sixth Be site, Be(6) is bonded in a 3-coordinate geometry to three equivalent Sb(2) atoms. All Be(6)-Sb(2) bond lengths are 2.30 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to two equivalent Be(2) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 2.33 Å. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Be(6), two equivalent Be(2), two equivalent Be(3), and one Sb(1) atom. In the third Sb site, Sb(3) is bonded in a 3-coordinate geometry to one Be(2), one Be(3), and one Be(4) atom.