data_TlNi4Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNi4Ge
_chemical_formula_sum   'Tl1 Ni4 Ge1'
_cell_volume   83.62
_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
  Tl  Tl5  1  0.21  0.21  0.21  1.0
  Ni  Ni1  1  0.34  0.34  0.6  1.0
  Ni  Ni2  1  0.34  0.6  0.34  1.0
  Ni  Ni3  1  0.6  0.34  0.34  1.0
  Ni  Ni4  1  0.6  0.6  0.6  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_TlNi4Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlNi4Ge
_chemical_formula_sum   'Tl3 Ni12 Ge3'
_cell_volume   250.86
_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
  Tl  Tl0  3  0.0  0.0  0.79  1.0
  Ni  Ni1  9  0.09  0.17  0.57  1.0
  Ni  Ni2  3  0.0  0.0  0.4  1.0
  Ge  Ge3  3  0.0  0.0  0.0  1.0

Tl Ni Ni Ni Ni Ge
Ni4TlGe crystallizes in the trigonal R3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ni(2), two equivalent Ni(1), two equivalent Tl(1), and one Ge(1) atom. The Ni(1)-Ni(2) bond length is 2.23 Å. Both Ni(1)-Ni(1) bond lengths are 1.28 Å. There is one shorter (2.49 Å) and one longer (2.76 Å) Ni(1)-Tl(1) bond length. The Ni(1)-Ge(1) bond length is 2.38 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Tl(1), and three equivalent Ge(1) atoms. All Ni(2)-Tl(1) bond lengths are 2.93 Å. All Ni(2)-Ge(1) bond lengths are 2.94 Å. Tl(1) is bonded in a 13-coordinate geometry to three equivalent Ni(2), six equivalent Ni(1), and four equivalent Ge(1) atoms. There is one shorter (2.48 Å) and three longer (3.22 Å) Tl(1)-Ge(1) bond lengths. Ge(1) is bonded in a 10-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and four equivalent Tl(1) atoms.