data_Mn4TlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4TlNi
_chemical_formula_sum   'Mn4 Tl1 Ni1'
_cell_volume   81.1
_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  0.3  0.57  0.3  1.0
  Mn  Mn1  1  0.57  0.3  0.3  1.0
  Mn  Mn2  1  0.57  0.57  0.57  1.0
  Mn  Mn3  1  0.3  0.3  0.57  1.0
  Tl  Tl5  1  0.15  0.15  0.15  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0

data_Mn4TlNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4TlNi
_chemical_formula_sum   'Mn12 Tl3 Ni3'
_cell_volume   243.29
_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  9  0.09  0.19  0.61  1.0
  Mn  Mn1  3  0.0  0.0  0.43  1.0
  Tl  Tl2  3  0.0  0.0  0.85  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Tl Ni
Mn4NiTl crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), three equivalent Mn(2), and one Ni(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.35 Å. There is one shorter (2.34 Å) and two longer (3.07 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-Ni(1) bond length is 2.13 Å. In the second Mn site, Mn(2) is bonded in a 15-coordinate geometry to nine equivalent Mn(1), three equivalent Ni(1), and three equivalent Tl(1) atoms. All Mn(2)-Ni(1) bond lengths are 3.01 Å. All Mn(2)-Tl(1) bond lengths are 2.99 Å. Ni(1) is bonded in a 4-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and one Tl(1) atom. The Ni(1)-Tl(1) bond length is 1.82 Å. Tl(1) is bonded in a distorted single-bond geometry to three equivalent Mn(2) and one Ni(1) atom.