data_MnTlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlCl2
_chemical_formula_sum   'Mn1 Tl1 Cl2'
_cell_volume   98.7
_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  Mn2  1  0.67  0.67  0.67  1.0
  Tl  Tl3  1  0.5  0.5  0.5  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.83  0.83  0.83  1.0

data_MnTlCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnTlCl2
_chemical_formula_sum   'Mn3 Tl3 Cl6'
_cell_volume   296.09
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.33  1.0
  Tl  Tl1  3  0.0  0.0  0.5  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.17  1.0

Mn Tl Cl Cl
Mn Tl Cl Cl 0 1 o o o 0 3 o o o 2 3 - - - 
MnTlCl2 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted single-bond geometry to one Tl(1), one Cl(2), and three equivalent Cl(1) atoms. The Mn(1)-Tl(1) bond length is 2.11 Å. The Mn(1)-Cl(2) bond length is 2.11 Å. All Mn(1)-Cl(1) bond lengths are 2.99 Å. Tl(1) is bonded to one Mn(1) and three equivalent Cl(2) atoms to form TlMnCl3 trigonal pyramids that share corners with six equivalent Tl(1)MnCl3 trigonal pyramids and edges with three equivalent Cl(1)Mn3Cl trigonal pyramids. All Tl(1)-Cl(2) bond lengths are 2.99 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Mn(1) and one Cl(2) atom to form ClMn3Cl trigonal pyramids that share corners with six equivalent Cl(1)Mn3Cl trigonal pyramids and edges with three equivalent Tl(1)MnCl3 trigonal pyramids. The Cl(1)-Cl(2) bond length is 2.11 Å. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Mn(1), three equivalent Tl(1), and one Cl(1) atom.