data_MgTl4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl4Os
_chemical_formula_sum   'Mg1 Tl4 Os1'
_cell_volume   160.66
_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  Tl2  1  0.24  0.24  0.39  1.0
  Tl  Tl3  1  0.24  0.39  0.24  1.0
  Tl  Tl4  1  0.39  0.24  0.24  1.0
  Tl  Tl5  1  0.39  0.39  0.39  1.0
  Os  Os1  1  0.16  0.16  0.16  1.0

data_MgTl4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   14.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgTl4Os
_chemical_formula_sum   'Mg3 Tl12 Os3'
_cell_volume   481.98
_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
  Tl  Tl1  9  0.05  0.1  0.71  1.0
  Tl  Tl2  3  0.0  0.0  0.61  1.0
  Os  Os3  3  0.0  0.0  0.84  1.0

Mg Tl Tl Tl Tl Os
MgOsTl4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to one Os(1) and three equivalent Tl(1) atoms. The Mg(1)-Os(1) bond length is 2.35 Å. All Mg(1)-Tl(1) bond lengths are 3.07 Å. Os(1) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent Tl(1) atoms. All Os(1)-Tl(1) bond lengths are 2.05 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Mg(1), one Os(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 1.56 Å. Both Tl(1)-Tl(1) bond lengths are 0.90 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms.