data_TlV2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlV2Ge
_chemical_formula_sum   'Tl1 V2 Ge1'
_cell_volume   66.83
_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  Tl1  1  0.22  0.22  0.22  1.0
  V  V2  1  0.83  0.83  0.83  1.0
  V  V3  1  0.61  0.61  0.61  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_TlV2Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlV2Ge
_chemical_formula_sum   'Tl3 V6 Ge3'
_cell_volume   200.5
_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  0.78  1.0
  V  V1  3  0.0  0.0  0.17  1.0
  V  V2  3  0.0  0.0  0.39  1.0
  Ge  Ge3  3  0.0  0.0  0.0  1.0

Tl V V Ge
Tl V V Ge 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 + + + 1 2 o + o 1 2 + o o 1 2 o o + 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
V2TlGe crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one V(2) and one Ge(1) atom. The V(1)-V(2) bond length is 2.47 Å. The V(1)-Ge(1) bond length is 1.88 Å. In the second V site, V(2) is bonded in a 7-coordinate geometry to one V(1), three equivalent Tl(1), and three equivalent Ge(1) atoms. All V(2)-Tl(1) bond lengths are 2.70 Å. All V(2)-Ge(1) bond lengths are 2.70 Å. Tl(1) is bonded in a distorted single-bond geometry to three equivalent V(2) and one Ge(1) atom. The Tl(1)-Ge(1) bond length is 2.47 Å. Ge(1) is bonded in a 1-coordinate geometry to one V(1), three equivalent V(2), and one Tl(1) atom.