data_NbFe4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe4Cl
_chemical_formula_sum   'Nb1 Fe4 Cl1'
_cell_volume   82.43
_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  Nb5  1  0.73  0.73  0.73  1.0
  Fe  Fe1  1  0.6  0.31  0.6  1.0
  Fe  Fe2  1  0.31  0.6  0.6  1.0
  Fe  Fe3  1  0.31  0.31  0.31  1.0
  Fe  Fe4  1  0.6  0.6  0.31  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NbFe4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbFe4Cl
_chemical_formula_sum   'Nb3 Fe12 Cl3'
_cell_volume   247.28
_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
  Nb  Nb0  3  0.0  0.0  0.27  1.0
  Fe  Fe1  9  0.19  0.1  0.5  1.0
  Fe  Fe2  3  0.0  0.0  0.69  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Nb Fe Fe Fe Fe Cl
NbFe4Cl crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Cl(1) atoms. All Nb(1)-Fe(1) bond lengths are 2.39 Å. All Nb(1)-Cl(1) bond lengths are 2.91 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), two equivalent Fe(1), and one Cl(1) atom. Both Fe(1)-Fe(1) bond lengths are 1.40 Å. The Fe(1)-Cl(1) bond length is 2.82 Å. In the second Fe site, Fe(2) is bonded in a distorted trigonal planar geometry to three equivalent Cl(1) atoms. All Fe(2)-Cl(1) bond lengths are 2.83 Å. Cl(1) is bonded in a distorted q6 geometry to three equivalent Nb(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.