data_Mn2TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TlBr
_chemical_formula_sum   'Mn2 Tl1 Br1'
_cell_volume   83.56
_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  0.55  0.61  1.0
  Mn  Mn2  1  0.55  0.0  0.61  1.0
  Tl  Tl3  1  0.55  0.55  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mn2TlBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2TlBr
_chemical_formula_sum   'Mn4 Tl2 Br2'
_cell_volume   167.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.27  0.27  0.61  1.0
  Tl  Tl1  2  0.05  0.5  -0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Mn Mn Tl Br
Mn2TlBr crystallizes in the monoclinic Cm space group. Mn(1) is bonded in a 1-coordinate geometry to four equivalent Tl(1) and three equivalent Br(1) atoms. There are a spread of Mn(1)-Tl(1) bond distances ranging from 2.62-3.41 Å. There are a spread of Mn(1)-Br(1) bond distances ranging from 2.62-3.08 Å. Tl(1) is bonded in a 11-coordinate geometry to eight equivalent Mn(1), two equivalent Tl(1), and one Br(1) atom. Both Tl(1)-Tl(1) bond lengths are 3.21 Å. The Tl(1)-Br(1) bond length is 3.25 Å. Br(1) is bonded in a 6-coordinate geometry to six equivalent Mn(1) and one Tl(1) atom.