data_ThBe13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   7.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThBe13
_chemical_formula_sum   'Th2 Be26'
_cell_volume   276.31
_cell_formula_units_Z   2
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
  Th  Th0  1  0.58  0.58  0.58  1.0
  Th  Th1  1  0.75  0.75  0.75  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Be  Be3  1  0.17  0.17  0.17  1.0
  Be  Be4  1  0.81  0.17  0.34  1.0
  Be  Be5  1  0.17  0.98  0.34  1.0
  Be  Be6  1  0.17  0.36  0.34  1.0
  Be  Be7  1  0.34  0.17  0.36  1.0
  Be  Be8  1  0.0  0.17  0.98  1.0
  Be  Be9  1  0.98  0.34  0.17  1.0
  Be  Be10  1  0.98  0.0  0.17  1.0
  Be  Be11  1  0.34  0.81  0.17  1.0
  Be  Be12  1  0.17  0.34  0.81  1.0
  Be  Be13  1  0.17  0.34  0.53  1.0
  Be  Be14  1  0.0  0.53  0.17  1.0
  Be  Be15  1  0.0  0.81  0.17  1.0
  Be  Be16  1  0.17  0.0  0.53  1.0
  Be  Be17  1  0.34  0.53  0.17  1.0
  Be  Be18  1  0.17  0.0  0.81  1.0
  Be  Be19  1  0.34  0.17  0.98  1.0
  Be  Be20  1  0.17  0.98  0.0  1.0
  Be  Be21  1  0.36  0.34  0.17  1.0
  Be  Be22  1  0.36  0.0  0.17  1.0
  Be  Be23  1  0.17  0.36  0.0  1.0
  Be  Be24  1  0.0  0.17  0.36  1.0
  Be  Be25  1  0.53  0.17  0.34  1.0
  Be  Be26  1  0.53  0.17  0.0  1.0
  Be  Be27  1  0.81  0.17  0.0  1.0

data_ThBe13
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   17.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ThBe13
_chemical_formula_sum   'Th6 Be78'
_cell_volume   828.93
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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
  Th  Th0  3  0.0  0.0  0.25  1.0
  Th  Th1  3  0.0  0.0  0.42  1.0
  Be  Be2  9  0.01  0.18  0.82  1.0
  Be  Be3  9  0.01  0.18  0.65  1.0
  Be  Be4  9  0.04  0.6  0.43  1.0
  Be  Be5  9  0.05  0.12  0.95  1.0
  Be  Be6  9  0.1  0.37  0.56  1.0
  Be  Be7  9  0.12  0.07  0.71  1.0
  Be  Be8  9  0.16  0.68  0.67  1.0
  Be  Be9  9  0.16  0.67  0.5  1.0
  Be  Be10  3  0.0  0.0  0.0  1.0
  Be  Be11  3  0.0  0.0  0.83  1.0

Th Th Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be
Th Th Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be 0 12 o o o 0 26 o o + 0 23 o o + 0 21 o o + 0 17 o o + 0 19 o o o 0 22 o + o 0 16 o + o 0 7 o + o 0 11 o o o 0 5 o o o 0 18 o + o 0 24 + o o 0 14 + o o 0 6 + o o 0 9 o o o 0 4 o o o 0 13 + o o 0 27 o o + 0 15 + o o 0 25 o + o 0 1 o o o 1 27 o o + 1 17 o o + 1 25 o + o 1 18 o + o 1 26 o + + 1 22 o + + 1 19 o + o 1 20 o o + 1 11 o o + 1 13 + o o 1 23 + o + 1 14 + o + 1 12 + o o 1 8 + o o 1 9 o o + 1 24 + + o 1 15 + o o 1 5 + o o 1 10 o + o 1 4 o + o 1 16 + + o 2 15 o - o 2 27 - o o 2 10 - o o 2 20 o - o 2 18 o o - 2 8 o o - 3 5 o - o 3 9 - o o 3 24 o o o 3 22 o o o 3 23 o o o 3 19 o o - 4 10 o o o 4 24 + o o 4 9 o o o 5 24 o + o 5 22 o + o 5 16 o + o 5 11 o o o 6 13 o o o 6 21 o o o 6 7 o o o 6 14 o o o 7 21 o o o 7 25 o o o 7 16 o o o 8 10 - o + 8 27 - o + 8 20 o - + 8 12 o o o 9 24 + o o 9 23 + o o 9 14 + o o 10 15 + - o 10 20 + - o 11 20 o o o 11 22 o + o 12 19 o o o 12 23 o o + 14 23 o o o 16 24 o o o 17 21 o o o 18 20 o - + 19 22 o o + 19 23 o o + 19 26 o o + 21 26 o o o 22 26 o o o 
ThBe13 crystallizes in the trigonal R3 space group. There are ten inequivalent Be sites. In the first Be site, Be(1) is bonded in a 6-coordinate geometry to three equivalent Be(6) and three equivalent Be(9) atoms. All Be(1)-Be(6) bond lengths are 1.18 Å. All Be(1)-Be(9) bond lengths are 1.32 Å. In the second Be site, Be(2) is bonded in a hexagonal planar geometry to three equivalent Be(10) and three equivalent Be(4) atoms. All Be(2)-Be(10) bond lengths are 1.31 Å. All Be(2)-Be(4) bond lengths are 1.31 Å. In the third Be site, Be(3) is bonded in a 5-coordinate geometry to one Be(10), one Be(4), one Be(6), one Be(7), one Th(1), and one Th(2) atom. The Be(3)-Be(10) bond length is 1.50 Å. The Be(3)-Be(4) bond length is 1.74 Å. The Be(3)-Be(6) bond length is 1.72 Å. The Be(3)-Be(7) bond length is 2.05 Å. The Be(3)-Th(1) bond length is 3.57 Å. The Be(3)-Th(2) bond length is 3.07 Å. In the fourth Be site, Be(4) is bonded in a 4-coordinate geometry to one Be(2), one Be(3), one Be(8), two equivalent Be(10), and one Th(2) atom. The Be(4)-Be(8) bond length is 1.50 Å. Both Be(4)-Be(10) bond lengths are 1.34 Å. The Be(4)-Th(2) bond length is 3.46 Å. In the fifth Be site, Be(5) is bonded in a 4-coordinate geometry to one Be(7), one Be(8), and two equivalent Be(5) atoms. The Be(5)-Be(7) bond length is 1.33 Å. The Be(5)-Be(8) bond length is 1.72 Å. Both Be(5)-Be(5) bond lengths are 1.31 Å. In the sixth Be site, Be(6) is bonded in a 5-coordinate geometry to one Be(1), one Be(3), one Be(9), and two equivalent Be(6) atoms. The Be(6)-Be(9) bond length is 1.33 Å. Both Be(6)-Be(6) bond lengths are 1.31 Å. In the seventh Be site, Be(7) is bonded in a 1-coordinate geometry to one Be(3), one Be(5), one Th(1), and one Th(2) atom. The Be(7)-Th(1) bond length is 3.60 Å. The Be(7)-Th(2) bond length is 3.47 Å. In the eighth Be site, Be(8) is bonded in a 5-coordinate geometry to one Be(10), one Be(4), one Be(5), one Be(9), one Th(1), and one Th(2) atom. The Be(8)-Be(10) bond length is 1.74 Å. The Be(8)-Be(9) bond length is 2.05 Å. The Be(8)-Th(1) bond length is 3.07 Å. The Be(8)-Th(2) bond length is 3.57 Å. In the ninth Be site, Be(9) is bonded in a 2-coordinate geometry to one Be(1), one Be(6), one Be(8), one Th(1), and one Th(2) atom. The Be(9)-Th(1) bond length is 3.47 Å. The Be(9)-Th(2) bond length is 3.60 Å. In the tenth Be site, Be(10) is bonded in a 4-coordinate geometry to one Be(2), one Be(3), one Be(8), two equivalent Be(4), and one Th(1) atom. The Be(10)-Th(1) bond length is 3.46 Å. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 16-coordinate geometry to three equivalent Be(10), three equivalent Be(3), three equivalent Be(7), three equivalent Be(8), three equivalent Be(9), and one Th(2) atom. The Th(1)-Th(2) bond length is 3.04 Å. In the second Th site, Th(2) is bonded in a 16-coordinate geometry to three equivalent Be(3), three equivalent Be(4), three equivalent Be(7), three equivalent Be(8), three equivalent Be(9), and one Th(1) atom.