data_TlVFe4
_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   TlVFe4
_chemical_formula_sum   'Tl1 V1 Fe4'
_cell_volume   81.39
_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  Tl4  1  0.16  0.16  0.16  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.3  0.3  0.57  1.0
  Fe  Fe1  1  0.3  0.57  0.3  1.0
  Fe  Fe2  1  0.57  0.3  0.3  1.0
  Fe  Fe3  1  0.57  0.57  0.57  1.0

data_TlVFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlVFe4
_chemical_formula_sum   'Tl3 V3 Fe12'
_cell_volume   244.16
_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  0.84  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  9  0.09  0.18  0.61  1.0
  Fe  Fe3  3  0.0  0.0  0.43  1.0

Tl V Fe Fe Fe Fe
Tl V Fe Fe Fe Fe 0 1 o o o 0 3 o - o 0 4 - o o 0 2 o o - 1 4 - o o 1 3 o - o 1 2 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 
VFe4Tl crystallizes in the trigonal R3m space group. V(1) is bonded in a 4-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and one Tl(1) atom. All V(1)-Fe(1) bond lengths are 2.18 Å. All V(1)-Fe(2) bond lengths are 3.02 Å. The V(1)-Tl(1) bond length is 1.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent Fe(1), and three equivalent Tl(1) atoms. All Fe(2)-Fe(1) bond lengths are 2.27 Å. All Fe(2)-Tl(1) bond lengths are 2.97 Å. In the second Fe site, Fe(1) is bonded in a 4-coordinate geometry to one V(1), one Fe(2), two equivalent Fe(1), and one Tl(1) atom. Both Fe(1)-Fe(1) bond lengths are 1.31 Å. The Fe(1)-Tl(1) bond length is 2.36 Å. Tl(1) is bonded in a 4-coordinate geometry to one V(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.