The material described by Ta6V3Fe3C2 crystallizes in the orthorhombic Imm2 space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted bent 150 degrees geometry to two equivalent V(3), two equivalent Fe(2), two equivalent Fe(3), and two equivalent C(1) atoms. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), two equivalent V(2), two equivalent Fe(1), and two equivalent C(2) atoms. In the third Ta site, Ta(3) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), one V(3), one Fe(1), one Fe(2), one Fe(3), one C(1), and one C(2) atom. In the fourth Ta site, Ta(4) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), two equivalent V(2), two equivalent Fe(2), and two equivalent C(1) atoms. In the fifth Ta site, Ta(5) is bonded in a distorted bent 150 degrees geometry to two equivalent V(3), two equivalent Fe(1), two equivalent Fe(3), and two equivalent C(2) atoms. In the sixth Ta site, Ta(6) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), one V(3), one Fe(1), one Fe(2), one Fe(3), one C(1), and one C(2) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one Ta(2), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(1), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form distorted VTa6VFe5 cuboctahedra that share  a cornercorner with one V(1)Ta6VFe5 cuboctahedra, corners with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra, corners with three equivalent Fe(2)Ta6V4Fe2 cuboctahedra, corners with three equivalent C(2)Ta6 octahedra,  a faceface with one V(1)Ta6VFe5 cuboctahedra, faces with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra, faces with two equivalent Fe(2)Ta6V4Fe2 cuboctahedra, faces with two equivalent Fe(1)Ta6V5Fe cuboctahedra,  a faceface with one C(2)Ta6 octahedra, and faces with two equivalent C(1)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. In the second V site, V(2) is bonded in a 12-coordinate geometry to one Ta(2), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(2), two equivalent V(3), one Fe(1), and two equivalent Fe(2) atoms. In the third V site, V(3) is bonded in a 12-coordinate geometry to one Ta(1), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(3), two equivalent V(2), one Fe(2), and two equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Ta(2), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(2), two equivalent V(1), two equivalent V(3), and one Fe(3) atom to form distorted FeTa6V5Fe cuboctahedra that share corners with three equivalent Fe(3)Ta6V2Fe4 cuboctahedra, edges with two equivalent C(1)Ta6 octahedra, edges with four equivalent C(2)Ta6 octahedra, faces with two equivalent V(1)Ta6VFe5 cuboctahedra, faces with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra, faces with two equivalent Fe(1)Ta6V5Fe cuboctahedra, and faces with four equivalent Fe(2)Ta6V4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Ta(1), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(1), one V(3), two equivalent V(2), and two equivalent Fe(3) atoms to form distorted FeTa6V4Fe2 cuboctahedra that share corners with three equivalent V(1)Ta6VFe5 cuboctahedra, edges with two equivalent C(2)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, faces with two equivalent V(1)Ta6VFe5 cuboctahedra, faces with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra, faces with two equivalent Fe(2)Ta6V4Fe2 cuboctahedra, and faces with four equivalent Fe(1)Ta6V5Fe cuboctahedra. In the third Fe site, Fe(3) is bonded to one Ta(1), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), two equivalent V(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form distorted FeTa6V2Fe4 cuboctahedra that share  a cornercorner with one Fe(3)Ta6V2Fe4 cuboctahedra, corners with two equivalent V(1)Ta6VFe5 cuboctahedra, corners with three equivalent Fe(1)Ta6V5Fe cuboctahedra, corners with three equivalent C(1)Ta6 octahedra,  a faceface with one Fe(3)Ta6V2Fe4 cuboctahedra, faces with two equivalent V(1)Ta6VFe5 cuboctahedra, faces with two equivalent Fe(2)Ta6V4Fe2 cuboctahedra, faces with two equivalent Fe(1)Ta6V5Fe cuboctahedra,  a faceface with one C(1)Ta6 octahedra, and faces with two equivalent C(2)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ta(1), one Ta(4), two equivalent Ta(3), and two equivalent Ta(6) atoms to form CTa6 octahedra that share corners with three equivalent Fe(3)Ta6V2Fe4 cuboctahedra, corners with two equivalent C(1)Ta6 octahedra, corners with four equivalent C(2)Ta6 octahedra, edges with two equivalent Fe(1)Ta6V5Fe cuboctahedra, edges with four equivalent Fe(2)Ta6V4Fe2 cuboctahedra,  a faceface with one Fe(3)Ta6V2Fe4 cuboctahedra, and faces with two equivalent V(1)Ta6VFe5 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-44°. In the second C site, C(2) is bonded to one Ta(2), one Ta(5), two equivalent Ta(3), and two equivalent Ta(6) atoms to form CTa6 octahedra that share corners with three equivalent V(1)Ta6VFe5 cuboctahedra, corners with two equivalent C(2)Ta6 octahedra, corners with four equivalent C(1)Ta6 octahedra, edges with two equivalent Fe(2)Ta6V4Fe2 cuboctahedra, edges with four equivalent Fe(1)Ta6V5Fe cuboctahedra,  a faceface with one V(1)Ta6VFe5 cuboctahedra, and faces with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-42°. is represented by the CIF file [CIF]
data_Ta6V3Fe3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.157
_cell_length_b   8.157
_cell_length_c   8.157
_cell_angle_alpha   120.309
_cell_angle_beta   119.908
_cell_angle_gamma   89.812
_symmetry_Int_Tables_number   1
_cell_volume   383.137
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.179  0.179  0.000  1.0
  Ta  Ta1  1  0.567  0.567  0.000  1.0
  Ta  Ta2  1  0.181  0.564  0.998  1.0
  Ta  Ta3  1  0.566  0.183  0.002  1.0
  Ta  Ta4  1  0.181  0.183  0.617  1.0
  Ta  Ta5  1  0.566  0.564  0.383  1.0
  Ta  Ta6  1  0.313  0.813  0.500  1.0
  Ta  Ta7  1  0.932  0.432  0.500  1.0
  Ta  Ta8  1  0.313  0.434  0.499  1.0
  Ta  Ta9  1  0.935  0.814  0.501  1.0
  Ta  Ta10  1  0.313  0.814  0.879  1.0
  Ta  Ta11  1  0.935  0.434  0.121  1.0
  V  V12  1  0.958  0.800  0.157  1.0
  V  V13  1  0.643  0.800  0.843  1.0
  V  V14  1  0.545  0.204  0.659  1.0
  V  V15  1  0.545  0.886  0.341  1.0
  V  V16  1  0.547  0.204  0.343  1.0
  V  V17  1  0.862  0.204  0.657  1.0
  Fe  Fe18  1  0.751  0.997  0.247  1.0
  Fe  Fe19  1  0.751  0.504  0.753  1.0
  Fe  Fe20  1  0.752  0.002  0.750  1.0
  Fe  Fe21  1  0.252  0.002  0.250  1.0
  Fe  Fe22  1  0.958  0.798  0.840  1.0
  Fe  Fe23  1  0.958  0.118  0.160  1.0
  C  C24  1  0.249  0.497  0.247  1.0
  C  C25  1  0.249  0.002  0.753  1.0
  C  C26  1  0.249  0.499  0.749  1.0
  C  C27  1  0.750  0.499  0.251  1.0
[/CIF]
.
The material described by Ta6V3Fe3C2 crystallizes in the orthorhombic Imm2 space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted bent 150 degrees geometry to two equivalent V(3), two equivalent Fe(2), two equivalent Fe(3), and two equivalent C(1) atoms. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), two equivalent V(2), two equivalent Fe(1), and two equivalent C(2) atoms. In the third Ta site, Ta(3) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), one V(3), one Fe(1), one Fe(2), one Fe(3), one C(1), and one C(2) atom. In the fourth Ta site, Ta(4) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), two equivalent V(2), two equivalent Fe(2), and two equivalent C(1) atoms. In the fifth Ta site, Ta(5) is bonded in a distorted bent 150 degrees geometry to two equivalent V(3), two equivalent Fe(1), two equivalent Fe(3), and two equivalent C(2) atoms. In the sixth Ta site, Ta(6) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), one V(3), one Fe(1), one Fe(2), one Fe(3), one C(1), and one C(2) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one Ta(2), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(1), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form distorted VTa6VFe5 cuboctahedra that share  a cornercorner with one V(1)Ta6VFe5 cuboctahedra, corners with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra, corners with three equivalent Fe(2)Ta6V4Fe2 cuboctahedra, corners with three equivalent C(2)Ta6 octahedra,  a faceface with one V(1)Ta6VFe5 cuboctahedra, faces with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra, faces with two equivalent Fe(2)Ta6V4Fe2 cuboctahedra, faces with two equivalent Fe(1)Ta6V5Fe cuboctahedra,  a faceface with one C(2)Ta6 octahedra, and faces with two equivalent C(1)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. In the second V site, V(2) is bonded in a 12-coordinate geometry to one Ta(2), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(2), two equivalent V(3), one Fe(1), and two equivalent Fe(2) atoms. In the third V site, V(3) is bonded in a 12-coordinate geometry to one Ta(1), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(3), two equivalent V(2), one Fe(2), and two equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Ta(2), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(2), two equivalent V(1), two equivalent V(3), and one Fe(3) atom to form distorted FeTa6V5Fe cuboctahedra that share corners with three equivalent Fe(3)Ta6V2Fe4 cuboctahedra, edges with two equivalent C(1)Ta6 octahedra, edges with four equivalent C(2)Ta6 octahedra, faces with two equivalent V(1)Ta6VFe5 cuboctahedra, faces with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra, faces with two equivalent Fe(1)Ta6V5Fe cuboctahedra, and faces with four equivalent Fe(2)Ta6V4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Ta(1), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(1), one V(3), two equivalent V(2), and two equivalent Fe(3) atoms to form distorted FeTa6V4Fe2 cuboctahedra that share corners with three equivalent V(1)Ta6VFe5 cuboctahedra, edges with two equivalent C(2)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, faces with two equivalent V(1)Ta6VFe5 cuboctahedra, faces with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra, faces with two equivalent Fe(2)Ta6V4Fe2 cuboctahedra, and faces with four equivalent Fe(1)Ta6V5Fe cuboctahedra. In the third Fe site, Fe(3) is bonded to one Ta(1), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), two equivalent V(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form distorted FeTa6V2Fe4 cuboctahedra that share  a cornercorner with one Fe(3)Ta6V2Fe4 cuboctahedra, corners with two equivalent V(1)Ta6VFe5 cuboctahedra, corners with three equivalent Fe(1)Ta6V5Fe cuboctahedra, corners with three equivalent C(1)Ta6 octahedra,  a faceface with one Fe(3)Ta6V2Fe4 cuboctahedra, faces with two equivalent V(1)Ta6VFe5 cuboctahedra, faces with two equivalent Fe(2)Ta6V4Fe2 cuboctahedra, faces with two equivalent Fe(1)Ta6V5Fe cuboctahedra,  a faceface with one C(1)Ta6 octahedra, and faces with two equivalent C(2)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ta(1), one Ta(4), two equivalent Ta(3), and two equivalent Ta(6) atoms to form CTa6 octahedra that share corners with three equivalent Fe(3)Ta6V2Fe4 cuboctahedra, corners with two equivalent C(1)Ta6 octahedra, corners with four equivalent C(2)Ta6 octahedra, edges with two equivalent Fe(1)Ta6V5Fe cuboctahedra, edges with four equivalent Fe(2)Ta6V4Fe2 cuboctahedra,  a faceface with one Fe(3)Ta6V2Fe4 cuboctahedra, and faces with two equivalent V(1)Ta6VFe5 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-44°. In the second C site, C(2) is bonded to one Ta(2), one Ta(5), two equivalent Ta(3), and two equivalent Ta(6) atoms to form CTa6 octahedra that share corners with three equivalent V(1)Ta6VFe5 cuboctahedra, corners with two equivalent C(2)Ta6 octahedra, corners with four equivalent C(1)Ta6 octahedra, edges with two equivalent Fe(2)Ta6V4Fe2 cuboctahedra, edges with four equivalent Fe(1)Ta6V5Fe cuboctahedra,  a faceface with one V(1)Ta6VFe5 cuboctahedra, and faces with two equivalent Fe(3)Ta6V2Fe4 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-42°. is represented by the CIF file [CIF]
data_Ta6V3Fe3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.157
_cell_length_b   8.157
_cell_length_c   8.157
_cell_angle_alpha   120.309
_cell_angle_beta   119.908
_cell_angle_gamma   89.812
_symmetry_Int_Tables_number   1
_cell_volume   383.137
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.179  0.179  0.000  1.0
  Ta  Ta1  1  0.567  0.567  0.000  1.0
  Ta  Ta2  1  0.181  0.564  0.998  1.0
  Ta  Ta3  1  0.566  0.183  0.002  1.0
  Ta  Ta4  1  0.181  0.183  0.617  1.0
  Ta  Ta5  1  0.566  0.564  0.383  1.0
  Ta  Ta6  1  0.313  0.813  0.500  1.0
  Ta  Ta7  1  0.932  0.432  0.500  1.0
  Ta  Ta8  1  0.313  0.434  0.499  1.0
  Ta  Ta9  1  0.935  0.814  0.501  1.0
  Ta  Ta10  1  0.313  0.814  0.879  1.0
  Ta  Ta11  1  0.935  0.434  0.121  1.0
  V  V12  1  0.958  0.800  0.157  1.0
  V  V13  1  0.643  0.800  0.843  1.0
  V  V14  1  0.545  0.204  0.659  1.0
  V  V15  1  0.545  0.886  0.341  1.0
  V  V16  1  0.547  0.204  0.343  1.0
  V  V17  1  0.862  0.204  0.657  1.0
  Fe  Fe18  1  0.751  0.997  0.247  1.0
  Fe  Fe19  1  0.751  0.504  0.753  1.0
  Fe  Fe20  1  0.752  0.002  0.750  1.0
  Fe  Fe21  1  0.252  0.002  0.250  1.0
  Fe  Fe22  1  0.958  0.798  0.840  1.0
  Fe  Fe23  1  0.958  0.118  0.160  1.0
  C  C24  1  0.249  0.497  0.247  1.0
  C  C25  1  0.249  0.002  0.753  1.0
  C  C26  1  0.249  0.499  0.749  1.0
  C  C27  1  0.750  0.499  0.251  1.0
[/CIF]
.