data_MgTl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   3.67
_cell_angle_alpha   97.7
_cell_angle_beta   97.7
_cell_angle_gamma   108.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Br
_chemical_formula_sum   'Mg1 Tl2 Br1'
_cell_volume   118.3
_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  Mg1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.31  0.39  0.79  1.0
  Tl  Tl3  1  0.31  0.61  0.79  1.0
  Br  Br0  1  0.46  0.0  0.0  1.0

data_MgTl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   108.05
_cell_angle_beta   97.7
_cell_angle_gamma   97.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Br
_chemical_formula_sum   'Mg1 Tl2 Br1'
_cell_volume   118.3
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.79  0.31  0.39  1.0
  Tl  Tl2  1  0.79  0.31  0.61  1.0
  Br  Br3  1  0.0  0.46  0.0  1.0

Mg Tl Tl Br
MgTl2Br crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and two equivalent Br(1) atoms. There is one shorter (2.73 Å) and one longer (3.35 Å) Mg(1)-Tl(1) bond length. There is one shorter (2.74 Å) and one longer (3.16 Å) Mg(1)-Br(1) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Tl(2), and one Br(1) atom. The Tl(1)-Tl(2) bond length is 1.34 Å. The Tl(1)-Br(1) bond length is 2.85 Å. In the second Tl site, Tl(2) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one Br(1) atom. The Tl(2)-Br(1) bond length is 2.16 Å. Br(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1), one Tl(1), and one Tl(2) atom.