data_MgTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.31
_cell_angle_alpha   112.12
_cell_angle_beta   112.12
_cell_angle_gamma   30.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaTl2
_chemical_formula_sum   'Mg1 Ta1 Tl2'
_cell_volume   87.87
_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
  Mg  Mg0  1  0.37  0.0  0.8  1.0
  Ta  Ta1  1  0.27  0.0  0.79  1.0
  Tl  Tl2  1  0.91  0.0  0.47  1.0
  Tl  Tl3  1  0.42  0.0  0.26  1.0

data_MgTaTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.31
_cell_length_c   5.91
_cell_angle_alpha   112.12
_cell_angle_beta   105.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaTl2
_chemical_formula_sum   'Mg1 Ta1 Tl2'
_cell_volume   87.87
_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
  Mg  Mg0  1  0.0  0.8  0.37  1.0
  Ta  Ta1  1  0.0  0.79  0.27  1.0
  Tl  Tl2  1  0.0  0.26  0.42  1.0
  Tl  Tl3  1  0.0  0.47  0.91  1.0

Mg Ta Tl Tl
Mg Ta Tl Tl 0 1 o o o 0 2 - o o 0 3 o o + 1 2 - o o 1 3 o o + 2 3 o o o 
MgTaTl2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a single-bond geometry to one Ta(1) and two equivalent Tl(2) atoms. The Mg(1)-Ta(1) bond length is 0.53 Å. There is one shorter (2.35 Å) and one longer (2.99 Å) Mg(1)-Tl(2) bond length. Ta(1) is bonded in a single-bond geometry to one Mg(1), one Tl(1), and one Tl(2) atom. The Ta(1)-Tl(1) bond length is 2.18 Å. The Ta(1)-Tl(2) bond length is 2.33 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(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 2.70 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one Ta(1), one Tl(1), and two equivalent Tl(2) atoms. Both Tl(2)-Tl(2) bond lengths are 3.16 Å.