data_MnTl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   99.48
_cell_angle_beta   99.48
_cell_angle_gamma   132.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl4
_chemical_formula_sum   'Mn1 Tl4'
_cell_volume   136.36
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.2  0.22  0.38  1.0
  Tl  Tl2  1  0.57  0.99  0.0  1.0
  Tl  Tl3  1  0.58  0.57  0.0  1.0
  Tl  Tl4  1  0.22  0.8  0.38  1.0

data_MnTl4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   80.52
_cell_angle_beta   66.06
_cell_angle_gamma   66.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl4
_chemical_formula_sum   'Mn1 Tl4'
_cell_volume   136.36
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.42  0.38  0.42  1.0
  Tl  Tl2  1  0.57  0.0  0.01  1.0
  Tl  Tl3  1  0.84  0.38  0.99  1.0
  Tl  Tl4  1  0.99  0.0  0.58  1.0

Mn Tl Tl Tl Tl
MnTl4 crystallizes in the triclinic P1 space group. Mn(1) is bonded in a 2-coordinate geometry to one Tl(1), one Tl(3), one Tl(4), and two equivalent Tl(2) atoms. The Mn(1)-Tl(1) bond length is 2.03 Å. The Mn(1)-Tl(3) bond length is 2.01 Å. The Mn(1)-Tl(4) bond length is 3.15 Å. There is one shorter (2.48 Å) and one longer (3.38 Å) Mn(1)-Tl(2) bond length. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Mn(1), one Tl(2), and two equivalent Tl(4) atoms. The Tl(1)-Tl(2) bond length is 3.19 Å. There is one shorter (2.51 Å) and one longer (3.35 Å) Tl(1)-Tl(4) bond length. In the second Tl site, Tl(2) is bonded in a 8-coordinate geometry to two equivalent Mn(1), one Tl(1), two equivalent Tl(3), and three equivalent Tl(4) atoms. There is one shorter (2.51 Å) and one longer (3.35 Å) Tl(2)-Tl(3) bond length. There are a spread of Tl(2)-Tl(4) bond distances ranging from 3.11-3.45 Å. In the third Tl site, Tl(3) is bonded in a 1-coordinate geometry to one Mn(1), one Tl(4), and two equivalent Tl(2) atoms. The Tl(3)-Tl(4) bond length is 3.19 Å. In the fourth Tl site, Tl(4) is bonded to one Mn(1), one Tl(3), two equivalent Tl(1), and three equivalent Tl(2) atoms to form distorted corner-sharing TlMnTl6 pentagonal bipyramids.