data_NbFe2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Te
_chemical_formula_sum   'Nb1 Fe2 Te1'
_cell_volume   63.13
_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  0.0  0.78  1.0
  Fe  Fe0  1  0.0  0.0  0.23  1.0
  Fe  Fe1  1  0.63  0.63  0.3  1.0
  Te  Te3  1  0.63  0.63  0.57  1.0

data_NbFe2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFe2Te
_chemical_formula_sum   'Nb2 Fe4 Te2'
_cell_volume   126.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Nb0  2  0.0  0.0  0.78  1.0
  Fe  Fe1  2  0.0  0.0  0.23  1.0
  Fe  Fe2  2  0.13  0.5  0.3  1.0
  Te  Te3  2  0.13  0.5  0.57  1.0

Nb Fe Fe Te
Nb Fe Fe Te 0 3 - - o 0 1 o o + 1 2 - - o 2 3 o o o 
NbFe2Te crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 1-coordinate geometry to one Fe(1) and one Te(1) atom. The Nb(1)-Fe(1) bond length is 2.62 Å. The Nb(1)-Te(1) bond length is 2.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Nb(1) and three equivalent Fe(2) atoms. There is one shorter (1.75 Å) and two longer (2.43 Å) Fe(1)-Fe(2) bond lengths. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to three equivalent Fe(1) and one Te(1) atom. The Fe(2)-Te(1) bond length is 1.60 Å. Te(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Fe(2) atom.