data_Nb2FeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeCl
_chemical_formula_sum   'Nb2 Fe1 Cl1'
_cell_volume   60.04
_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  0.45  0.45  0.22  1.0
  Nb  Nb3  1  0.45  0.45  0.89  1.0
  Fe  Fe1  1  0.0  0.0  0.55  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Nb2FeCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2FeCl
_chemical_formula_sum   'Nb4 Fe2 Cl2'
_cell_volume   120.08
_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  0.45  0.0  0.22  1.0
  Nb  Nb1  2  0.45  0.0  0.89  1.0
  Fe  Fe2  2  0.0  0.0  0.55  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Nb Nb Fe Cl
Nb2FeCl crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) and four equivalent Cl(1) atoms. There are a spread of Nb(1)-Fe(1) bond distances ranging from 3.03-3.28 Å. There are a spread of Nb(1)-Cl(1) bond distances ranging from 2.42-2.72 Å. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to four equivalent Fe(1) and four equivalent Cl(1) atoms. There are a spread of Nb(2)-Fe(1) bond distances ranging from 3.03-3.28 Å. There are a spread of Nb(2)-Cl(1) bond distances ranging from 2.02-2.38 Å. Fe(1) is bonded in a 13-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), four equivalent Fe(1), and one Cl(1) atom. All Fe(1)-Fe(1) bond lengths are 2.91 Å. The Fe(1)-Cl(1) bond length is 3.18 Å. Cl(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and one Fe(1) atom.