data_MnTlTc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlTc4
_chemical_formula_sum   'Mn1 Tl1 Tc4'
_cell_volume   96.54
_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  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.46  0.46  0.46  1.0
  Tc  Tc1  1  0.55  0.55  0.73  1.0
  Tc  Tc2  1  0.55  0.73  0.55  1.0
  Tc  Tc3  1  0.73  0.55  0.55  1.0
  Tc  Tc4  1  0.73  0.73  0.73  1.0

data_MnTlTc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnTlTc4
_chemical_formula_sum   'Mn3 Tl3 Tc12'
_cell_volume   289.61
_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  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.54  1.0
  Tc  Tc2  9  0.06  0.12  0.39  1.0
  Tc  Tc3  3  0.0  0.0  0.27  1.0

Mn Tl Tc Tc Tc Tc
Mn Tl Tc Tc Tc Tc 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 3 - - o 0 3 o - - 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
Tc4MnTl crystallizes in the trigonal R3m space group. There are two inequivalent Tc sites. In the first Tc site, Tc(2) is bonded in a 10-coordinate geometry to three equivalent Tc(1), four equivalent Mn(1), and three equivalent Tl(1) atoms. All Tc(2)-Tc(1) bond lengths are 1.62 Å. There are three shorter (3.08 Å) and one longer (3.38 Å) Tc(2)-Mn(1) bond length. All Tc(2)-Tl(1) bond lengths are 3.08 Å. In the second Tc site, Tc(1) is bonded in a 2-coordinate geometry to one Tc(2), two equivalent Tc(1), two equivalent Mn(1), and two equivalent Tl(1) atoms. Both Tc(1)-Tc(1) bond lengths are 0.94 Å. Both Tc(1)-Mn(1) bond lengths are 2.83 Å. There is one shorter (1.96 Å) and one longer (3.36 Å) Tc(1)-Tl(1) bond length. Mn(1) is bonded in a 13-coordinate geometry to four equivalent Tc(2), six equivalent Tc(1), and three equivalent Tl(1) atoms. All Mn(1)-Tl(1) bond lengths are 3.38 Å. Tl(1) is bonded in a 12-coordinate geometry to three equivalent Tc(2), six equivalent Tc(1), and three equivalent Mn(1) atoms.