data_Nb3TlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3TlGe
_chemical_formula_sum   'Nb3 Tl1 Ge1'
_cell_volume   110.96
_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
  Nb  Nb2  1  0.0  0.4  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.4  1.0
  Nb  Nb4  1  0.4  0.0  0.0  1.0
  Tl  Tl0  1  0.4  0.4  0.4  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0

data_Nb3TlGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb3TlGe
_chemical_formula_sum   'Nb9 Tl3 Ge3'
_cell_volume   332.87
_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
  Nb  Nb0  9  0.2  0.4  0.8  1.0
  Tl  Tl1  3  0.0  0.0  0.4  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0

Nb Nb Nb Tl Ge
Nb Nb Nb Tl Ge 0 4 o o o 0 3 o o o 1 4 o o o 1 3 o o o 2 4 o o o 2 3 o o o 3 4 o o o 
Nb3TlGe crystallizes in the trigonal R3m space group. Nb(1) is bonded in a distorted single-bond geometry to three equivalent Tl(1) and two equivalent Ge(1) atoms. There is one shorter (2.74 Å) and two longer (3.46 Å) Nb(1)-Tl(1) bond lengths. There is one shorter (1.93 Å) and one longer (2.87 Å) Nb(1)-Ge(1) bond length. Tl(1) is bonded in a 9-coordinate geometry to nine equivalent Nb(1) atoms. Ge(1) is bonded to six equivalent Nb(1) atoms to form distorted corner-sharing GeNb6 octahedra. The corner-sharing octahedra are not tilted.