The material structure described by Ta4Fe2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1) and two equivalent N(1) atoms. Fe(1) is bonded in a 6-coordinate geometry to three equivalent Ta(1) and three equivalent Ta(2) atoms. N(1) is bonded to six equivalent Ta(2) atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°. is represented by the CIF file [CIF]
data_Ta4Fe2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   8.217
_cell_length_c   8.217
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   392.360
_cell_formula_units_Z   4
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  0.125  0.625  0.625  1.0
  Ta  Ta1  1  0.625  0.125  0.625  1.0
  Ta  Ta2  1  0.625  0.625  0.125  1.0
  Ta  Ta3  1  0.625  0.625  0.625  1.0
  Ta  Ta4  1  0.812  0.812  0.188  1.0
  Ta  Ta5  1  0.188  0.188  0.812  1.0
  Ta  Ta6  1  0.812  0.188  0.812  1.0
  Ta  Ta7  1  0.188  0.812  0.188  1.0
  Ta  Ta8  1  0.188  0.812  0.812  1.0
  Ta  Ta9  1  0.812  0.188  0.188  1.0
  Ta  Ta10  1  0.438  0.438  0.062  1.0
  Ta  Ta11  1  0.062  0.062  0.438  1.0
  Ta  Ta12  1  0.438  0.062  0.438  1.0
  Ta  Ta13  1  0.062  0.438  0.062  1.0
  Ta  Ta14  1  0.062  0.438  0.438  1.0
  Ta  Ta15  1  0.438  0.062  0.062  1.0
  Fe  Fe16  1  0.764  0.412  0.412  1.0
  Fe  Fe17  1  0.412  0.764  0.412  1.0
  Fe  Fe18  1  0.412  0.412  0.764  1.0
  Fe  Fe19  1  0.412  0.412  0.412  1.0
  Fe  Fe20  1  0.486  0.838  0.838  1.0
  Fe  Fe21  1  0.838  0.486  0.838  1.0
  Fe  Fe22  1  0.838  0.838  0.486  1.0
  Fe  Fe23  1  0.838  0.838  0.838  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.
The material structure described by Ta4Fe2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1) and two equivalent N(1) atoms. Fe(1) is bonded in a 6-coordinate geometry to three equivalent Ta(1) and three equivalent Ta(2) atoms. N(1) is bonded to six equivalent Ta(2) atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°. is represented by the CIF file [CIF]
data_Ta4Fe2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   8.217
_cell_length_c   8.217
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   392.360
_cell_formula_units_Z   4
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  0.125  0.625  0.625  1.0
  Ta  Ta1  1  0.625  0.125  0.625  1.0
  Ta  Ta2  1  0.625  0.625  0.125  1.0
  Ta  Ta3  1  0.625  0.625  0.625  1.0
  Ta  Ta4  1  0.812  0.812  0.188  1.0
  Ta  Ta5  1  0.188  0.188  0.812  1.0
  Ta  Ta6  1  0.812  0.188  0.812  1.0
  Ta  Ta7  1  0.188  0.812  0.188  1.0
  Ta  Ta8  1  0.188  0.812  0.812  1.0
  Ta  Ta9  1  0.812  0.188  0.188  1.0
  Ta  Ta10  1  0.438  0.438  0.062  1.0
  Ta  Ta11  1  0.062  0.062  0.438  1.0
  Ta  Ta12  1  0.438  0.062  0.438  1.0
  Ta  Ta13  1  0.062  0.438  0.062  1.0
  Ta  Ta14  1  0.062  0.438  0.438  1.0
  Ta  Ta15  1  0.438  0.062  0.062  1.0
  Fe  Fe16  1  0.764  0.412  0.412  1.0
  Fe  Fe17  1  0.412  0.764  0.412  1.0
  Fe  Fe18  1  0.412  0.412  0.764  1.0
  Fe  Fe19  1  0.412  0.412  0.412  1.0
  Fe  Fe20  1  0.486  0.838  0.838  1.0
  Fe  Fe21  1  0.838  0.486  0.838  1.0
  Fe  Fe22  1  0.838  0.838  0.486  1.0
  Fe  Fe23  1  0.838  0.838  0.838  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.