data_TaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl
_chemical_formula_sum   'Ta2 Tl2'
_cell_volume   97.68
_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
  Ta  Ta0  1  0.0  0.0  0.78  1.0
  Ta  Ta1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.25  0.3  0.16  1.0
  Tl  Tl3  1  0.0  0.6  0.39  1.0

data_TaTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl
_chemical_formula_sum   'Ta2 Tl2'
_cell_volume   97.68
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.78  1.0
  Tl  Tl2  1  -0.0  0.6  0.39  1.0
  Tl  Tl3  1  0.25  0.3  0.16  1.0

Ta Ta Tl Tl
Ta Ta Tl Tl 0 1 o o + 0 3 o - o 1 2 o o o 1 3 o - o 2 3 + o o 2 3 o - o 2 3 o o o 
TaTl crystallizes in the triclinic P1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Ta(2) and two equivalent Tl(2) atoms. The Ta(1)-Ta(2) bond length is 1.24 Å. There is one shorter (2.80 Å) and one longer (3.47 Å) Ta(1)-Tl(2) bond length. In the second Ta site, Ta(2) is bonded in a 2-coordinate geometry to one Ta(1), one Tl(1), and one Tl(2) atom. The Ta(2)-Tl(1) bond length is 1.56 Å. The Ta(2)-Tl(2) bond length is 2.80 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Ta(2) and three equivalent Tl(2) atoms. There are a spread of Tl(1)-Tl(2) bond distances ranging from 2.50-3.18 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one Ta(2), two equivalent Ta(1), and three equivalent Tl(1) atoms.