data_Tl3BP6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77
_cell_length_b   7.77
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3BP6
_chemical_formula_sum   'Tl6 B2 P12'
_cell_volume   526.31
_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
  Tl  Tl14  1  0.38  0.22  0.0  1.0
  Tl  Tl15  1  0.4  0.55  0.0  1.0
  Tl  Tl16  1  0.55  0.38  0.35  1.0
  Tl  Tl17  1  0.22  0.4  0.35  1.0
  Tl  Tl18  1  0.0  0.0  0.0  1.0
  Tl  Tl19  1  0.0  0.0  0.35  1.0
  B  B0  1  0.89  0.0  0.35  1.0
  B  B1  1  0.0  0.89  0.0  1.0
  P  P2  1  0.65  0.85  0.67  1.0
  P  P3  1  0.13  0.92  0.67  1.0
  P  P4  1  0.92  0.65  0.03  1.0
  P  P5  1  0.85  0.13  0.03  1.0
  P  P6  1  0.13  0.92  0.04  1.0
  P  P7  1  0.65  0.85  0.04  1.0
  P  P8  1  0.85  0.13  0.68  1.0
  P  P9  1  0.92  0.65  0.68  1.0
  P  P10  1  0.1  0.7  0.35  1.0
  P  P11  1  0.67  0.07  0.35  1.0
  P  P12  1  0.07  0.1  0.0  1.0
  P  P13  1  0.7  0.67  0.0  1.0

data_Tl3BP6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.77
_cell_length_b   7.77
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3BP6
_chemical_formula_sum   'Tl6 B2 P12'
_cell_volume   526.31
_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
  Tl  Tl0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.35  1.0
  Tl  Tl2  1  0.22  0.4  0.35  1.0
  Tl  Tl3  1  0.38  0.22  -0.0  1.0
  Tl  Tl4  1  0.4  0.55  -0.0  1.0
  Tl  Tl5  1  0.55  0.38  0.35  1.0
  B  B6  1  0.0  0.89  0.0  1.0
  B  B7  1  0.89  0.0  0.35  1.0
  P  P8  1  0.07  0.1  -0.0  1.0
  P  P9  1  0.1  0.7  0.35  1.0
  P  P10  1  0.13  0.92  0.04  1.0
  P  P11  1  0.13  0.92  0.67  1.0
  P  P12  1  0.65  0.85  0.04  1.0
  P  P13  1  0.65  0.85  0.67  1.0
  P  P14  1  0.67  0.07  0.35  1.0
  P  P15  1  0.7  0.67  -0.0  1.0
  P  P16  1  0.85  0.13  0.03  1.0
  P  P17  1  0.85  0.13  0.68  1.0
  P  P18  1  0.92  0.65  0.03  1.0
  P  P19  1  0.92  0.65  0.68  1.0

Tl Tl Tl Tl Tl Tl B B P P P P P P P P P P P P
Tl3BP6 is Cubic alpha N2-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Tl3BP6 clusters. In one of the Tl3BP6 clusters, there are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one P(11) atom. The Tl(1)-P(11) bond length is 2.55 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one P(12) atom. The Tl(2)-P(12) bond length is 2.55 Å. In the third Tl site, Tl(5) is bonded in a 4-coordinate geometry to one B(2), one P(11), one P(4), and one P(5) atom. The Tl(5)-B(2) bond length is 0.88 Å. The Tl(5)-P(11) bond length is 0.96 Å. The Tl(5)-P(4) bond length is 1.53 Å. The Tl(5)-P(5) bond length is 1.20 Å. B(2) is bonded in a 3-coordinate geometry to one Tl(5), one P(3), and one P(5) atom. The B(2)-P(3) bond length is 1.97 Å. The B(2)-P(5) bond length is 1.07 Å. There are six inequivalent P sites. In the first P site, P(3) is bonded in a water-like geometry to one B(2) and one P(12) atom. The P(3)-P(12) bond length is 1.71 Å. In the second P site, P(4) is bonded in a single-bond geometry to one Tl(5) atom. In the third P site, P(5) is bonded in a 2-coordinate geometry to one Tl(5) and one B(2) atom. In the fourth P site, P(6) is bonded in a distorted single-bond geometry to one P(12) atom. The P(6)-P(12) bond length is 1.51 Å. In the fifth P site, P(11) is bonded in a single-bond geometry to one Tl(1) and one Tl(5) atom. In the sixth P site, P(12) is bonded in a distorted T-shaped geometry to one Tl(2), one P(3), and one P(6) atom. In one of the Tl3BP6 clusters, there are three inequivalent Tl sites. In the first Tl site, Tl(3) is bonded in a distorted single-bond geometry to one P(10) atom. The Tl(3)-P(10) bond length is 2.55 Å. In the second Tl site, Tl(4) is bonded in a distorted single-bond geometry to one P(9) atom. The Tl(4)-P(9) bond length is 2.55 Å. In the third Tl site, Tl(6) is bonded in a single-bond geometry to one B(1), one P(2), and one P(9) atom. The Tl(6)-B(1) bond length is 0.88 Å. The Tl(6)-P(2) bond length is 3.00 Å. The Tl(6)-P(9) bond length is 2.43 Å. B(1) is bonded in a distorted single-bond geometry to one Tl(6) and one P(10) atom. The B(1)-P(10) bond length is 1.76 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in an L-shaped geometry to one P(7) and one P(8) atom. The P(1)-P(7) bond length is 2.66 Å. The P(1)-P(8) bond length is 2.66 Å. In the second P site, P(2) is bonded in a 3-coordinate geometry to one Tl(6), one P(7), and one P(8) atom. The P(2)-P(7) bond length is 2.66 Å. The P(2)-P(8) bond length is 2.66 Å. In the third P site, P(7) is bonded in a distorted L-shaped geometry to one P(1) and one P(2) atom. In the fourth P site, P(8) is bonded in an L-shaped geometry to one P(1) and one P(2) atom. In the fifth P site, P(9) is bonded in a linear geometry to one Tl(4) and one Tl(6) atom. In the sixth P site, P(10) is bonded in a bent 120 degrees geometry to one Tl(3) and one B(1) atom.