data_BeTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51
_cell_length_b   16.39
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl3
_chemical_formula_sum   'Be6 Tl18'
_cell_volume   625.77
_cell_formula_units_Z   6
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  0.26  0.2  0.36  1.0
  Be  Be1  1  0.26  0.15  0.99  1.0
  Be  Be2  1  0.26  0.24  0.99  1.0
  Be  Be3  1  0.0  0.0  0.12  1.0
  Be  Be4  1  0.0  0.34  0.49  1.0
  Be  Be5  1  0.0  0.05  0.49  1.0
  Tl  Tl6  1  0.8  0.44  0.0  1.0
  Tl  Tl7  1  0.8  0.95  0.0  1.0
  Tl  Tl8  1  0.7  0.2  0.12  1.0
  Tl  Tl9  1  0.55  0.0  0.37  1.0
  Tl  Tl10  1  0.46  0.64  0.48  1.0
  Tl  Tl11  1  0.46  0.75  0.48  1.0
  Tl  Tl12  1  0.26  0.0  0.72  1.0
  Tl  Tl13  1  0.26  0.68  0.21  1.0
  Tl  Tl14  1  0.26  0.71  0.21  1.0
  Tl  Tl15  1  0.71  0.44  0.0  1.0
  Tl  Tl16  1  0.71  0.95  0.0  1.0
  Tl  Tl17  1  0.81  0.2  0.12  1.0
  Tl  Tl18  1  0.96  0.0  0.37  1.0
  Tl  Tl19  1  0.05  0.64  0.48  1.0
  Tl  Tl20  1  0.05  0.75  0.48  1.0
  Tl  Tl21  1  0.0  0.2  0.77  1.0
  Tl  Tl22  1  0.0  0.48  0.27  1.0
  Tl  Tl23  1  0.0  0.91  0.27  1.0

data_BeTl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   8.51
_cell_length_c   16.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl3
_chemical_formula_sum   'Be6 Tl18'
_cell_volume   625.77
_cell_formula_units_Z   6
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  0.12  0.0  0.0  1.0
  Be  Be1  1  0.36  0.26  0.2  1.0
  Be  Be2  1  0.49  0.0  0.05  1.0
  Be  Be3  1  0.49  0.0  0.34  1.0
  Be  Be4  1  0.99  0.26  0.15  1.0
  Be  Be5  1  0.99  0.26  0.24  1.0
  Tl  Tl6  1  0.0  0.71  0.44  1.0
  Tl  Tl7  1  0.0  0.71  0.95  1.0
  Tl  Tl8  1  0.0  0.8  0.44  1.0
  Tl  Tl9  1  0.0  0.8  0.95  1.0
  Tl  Tl10  1  0.12  0.7  0.2  1.0
  Tl  Tl11  1  0.12  0.81  0.2  1.0
  Tl  Tl12  1  0.21  0.26  0.68  1.0
  Tl  Tl13  1  0.21  0.26  0.71  1.0
  Tl  Tl14  1  0.27  0.0  0.91  1.0
  Tl  Tl15  1  0.27  0.0  0.48  1.0
  Tl  Tl16  1  0.37  0.55  0.0  1.0
  Tl  Tl17  1  0.37  0.96  0.0  1.0
  Tl  Tl18  1  0.48  0.05  0.64  1.0
  Tl  Tl19  1  0.48  0.05  0.75  1.0
  Tl  Tl20  1  0.48  0.46  0.64  1.0
  Tl  Tl21  1  0.48  0.46  0.75  1.0
  Tl  Tl22  1  0.72  0.26  0.0  1.0
  Tl  Tl23  1  0.77  0.0  0.2  1.0

Be Be Be Be Be Be Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl
BeTl3 crystallizes in the triclinic P1 space group. There are six inequivalent Be sites. In the first Be site, Be(1) is bonded in a 3-coordinate geometry to one Be(2), one Be(3), and one Tl(16) atom. The Be(1)-Be(2) bond length is 1.83 Å. The Be(1)-Be(3) bond length is 1.83 Å. The Be(1)-Tl(16) bond length is 2.84 Å. In the second Be site, Be(2) is bonded in a distorted rectangular see-saw-like geometry to one Be(1), one Be(3), one Tl(16), and one Tl(7) atom. The Be(2)-Be(3) bond length is 1.55 Å. The Be(2)-Tl(16) bond length is 2.52 Å. The Be(2)-Tl(7) bond length is 2.73 Å. In the third Be site, Be(3) is bonded in a 3-coordinate geometry to one Be(1), one Be(2), and one Tl(16) atom. The Be(3)-Tl(16) bond length is 2.52 Å. In the fourth Be site, Be(4) is bonded in a distorted single-bond geometry to one Tl(13), one Tl(18), one Tl(2), and one Tl(7) atom. The Be(4)-Tl(13) bond length is 1.15 Å. The Be(4)-Tl(18) bond length is 1.66 Å. The Be(4)-Tl(2) bond length is 2.00 Å. The Be(4)-Tl(7) bond length is 2.84 Å. In the fifth Be site, Be(5) is bonded in a linear geometry to one Tl(16) and one Tl(17) atom. The Be(5)-Tl(16) bond length is 2.73 Å. The Be(5)-Tl(17) bond length is 2.49 Å. In the sixth Be site, Be(6) is bonded in a single-bond geometry to one Tl(13), one Tl(16), and one Tl(7) atom. The Be(6)-Tl(13) bond length is 1.01 Å. The Be(6)-Tl(16) bond length is 2.73 Å. The Be(6)-Tl(7) bond length is 2.52 Å. There are seventeen inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted bent 150 degrees geometry to one Tl(10) and one Tl(17) atom. The Tl(1)-Tl(10) bond length is 0.72 Å. The Tl(1)-Tl(17) bond length is 2.22 Å. In the second Tl site, Tl(2) is bonded in a distorted bent 150 degrees geometry to one Be(4) and one Tl(11) atom. The Tl(2)-Tl(11) bond length is 0.72 Å. In the third Tl site, Tl(3) is bonded in a single-bond geometry to one Tl(12) atom. The Tl(3)-Tl(12) bond length is 0.86 Å. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one Tl(7) and two equivalent Tl(11) atoms. The Tl(4)-Tl(7) bond length is 2.96 Å. There is one shorter (2.32 Å) and one longer (3.27 Å) Tl(4)-Tl(11) bond length. In the fifth Tl site, Tl(5,6) is bonded in a 2-coordinate geometry to one Tl(5,6) and one Tl(8) atom. The Tl(5,6)-Tl(5,6) bond length is 1.82 Å. The Tl(5,6)-Tl(8) bond length is 2.22 Å. In the sixth Tl site, Tl(7) is bonded in a 4-coordinate geometry to one Be(2), one Be(4), one Be(6), and one Tl(4) atom. In the seventh Tl site, Tl(8) is bonded in a single-bond geometry to one Tl(14); one Tl(5,6); and one Tl(9) atom. The Tl(8)-Tl(14) bond length is 2.22 Å. The Tl(8)-Tl(9) bond length is 0.50 Å. In the eighth Tl site, Tl(9) is bonded in a single-bond geometry to one Tl(15); one Tl(5,6); and one Tl(8) atom. The Tl(9)-Tl(15) bond length is 2.22 Å. The Tl(9)-Tl(5,6) bond length is 2.22 Å. In the ninth Tl site, Tl(10) is bonded in a single-bond geometry to one Tl(1) atom. In the tenth Tl site, Tl(11) is bonded in a distorted single-bond geometry to one Tl(2) and two equivalent Tl(4) atoms. In the eleventh Tl site, Tl(12) is bonded in a 2-coordinate geometry to one Tl(16) and one Tl(3) atom. The Tl(12)-Tl(16) bond length is 2.27 Å. In the twelfth Tl site, Tl(13) is bonded in a distorted bent 120 degrees geometry to one Be(4), one Be(6), and one Tl(18) atom. The Tl(13)-Tl(18) bond length is 1.61 Å. In the thirteenth Tl site, Tl(14) is bonded in a 3-coordinate geometry to one Tl(15), one Tl(17), and one Tl(8) atom. The Tl(14)-Tl(15) bond length is 1.82 Å. The Tl(14)-Tl(17) bond length is 2.76 Å. In the fourteenth Tl site, Tl(15) is bonded in a 3-coordinate geometry to one Tl(14), one Tl(18), and one Tl(9) atom. The Tl(15)-Tl(18) bond length is 2.76 Å. In the fifteenth Tl site, Tl(16) is bonded in a 6-coordinate geometry to one Be(1), one Be(2), one Be(3), one Be(5), one Be(6), and one Tl(12) atom. In the sixteenth Tl site, Tl(17) is bonded in a 3-coordinate geometry to one Be(5), one Tl(1), and one Tl(14) atom. In the seventeenth Tl site, Tl(18) is bonded in a 2-coordinate geometry to one Be(4), one Tl(13), and one Tl(15) atom.