data_MnTl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Ag
_chemical_formula_sum   'Mn1 Tl2 Ag1'
_cell_volume   89.55
_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  Mn1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.77  0.0  0.28  1.0
  Tl  Tl3  1  0.77  0.0  0.01  1.0
  Ag  Ag0  1  0.0  0.0  0.65  1.0

data_MnTl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Ag
_chemical_formula_sum   'Mn1 Tl2 Ag1'
_cell_volume   89.55
_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  0.77  0.0  0.01  1.0
  Tl  Tl2  1  0.77  0.0  0.28  1.0
  Ag  Ag3  1  0.0  0.0  0.65  1.0

Mn Tl Tl Ag
Mn Tl Tl Ag 0 2 - o o 0 1 - o o 0 3 o o - 1 2 o o o 1 3 + o o 2 3 + o - 3 3 + + o 3 3 o + o 3 3 + o o 
MnAgTl2 crystallizes in the triclinic P1 space group. Mn(1) is bonded in a single-bond geometry to one Ag(1) and one Tl(2) atom. The Mn(1)-Ag(1) bond length is 3.29 Å. The Mn(1)-Tl(2) bond length is 0.76 Å. Ag(1) is bonded in a 9-coordinate geometry to one Mn(1), six equivalent Ag(1), one Tl(1), and one Tl(2) atom. There are four shorter (3.25 Å) and two longer (3.54 Å) Ag(1)-Ag(1) bond lengths. The Ag(1)-Tl(1) bond length is 3.50 Å. The Ag(1)-Tl(2) bond length is 3.50 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one Ag(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 2.46 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Mn(1), one Ag(1), and one Tl(1) atom.