data_MgMnTl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMnTl4
_chemical_formula_sum   'Mg1 Mn1 Tl4'
_cell_volume   168.96
_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
  Mn  Mn1  1  0.19  0.19  0.19  1.0
  Tl  Tl2  1  0.29  0.29  0.48  1.0
  Tl  Tl3  1  0.29  0.48  0.29  1.0
  Tl  Tl4  1  0.48  0.29  0.29  1.0
  Tl  Tl5  1  0.48  0.48  0.48  1.0

data_MgMnTl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   15.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgMnTl4
_chemical_formula_sum   'Mg3 Mn3 Tl12'
_cell_volume   506.88
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  3  0.0  0.0  0.81  1.0
  Tl  Tl2  9  0.06  0.12  0.64  1.0
  Tl  Tl3  3  0.0  0.0  0.52  1.0

Mg Mn Tl Tl Tl Tl
MgMnTl4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a trigonal pyramidal geometry to one Mn(1) and three equivalent Tl(1) atoms. The Mg(1)-Mn(1) bond length is 2.95 Å. All Mg(1)-Tl(1) bond lengths are 2.94 Å. Mn(1) is bonded in a 4-coordinate geometry to one Mg(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. All Mn(1)-Tl(1) bond lengths are 2.56 Å. All Mn(1)-Tl(2) bond lengths are 3.65 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Tl(1) atoms. All Tl(2)-Tl(1) bond lengths are 2.00 Å. In the second Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(1), one Tl(2), and two equivalent Tl(1) atoms. Both Tl(1)-Tl(1) bond lengths are 1.16 Å.