data_NbFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeBr2
_chemical_formula_sum   'Nb1 Fe1 Br2'
_cell_volume   85.29
_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  Nb3  1  0.1  0.0  0.53  1.0
  Fe  Fe2  1  0.0  0.0  0.67  1.0
  Br  Br0  1  0.0  0.0  0.55  1.0
  Br  Br1  1  0.1  0.0  0.24  1.0

data_NbFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeBr2
_chemical_formula_sum   'Nb1 Fe1 Br2'
_cell_volume   85.29
_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  Nb0  1  0.1  0.0  0.53  1.0
  Fe  Fe1  1  0.0  0.0  0.67  1.0
  Br  Br2  1  0.0  0.0  0.55  1.0
  Br  Br3  1  0.1  0.0  0.24  1.0

Nb Fe Br Br
NbFeBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbFeBr2 cluster. Nb(1) is bonded in a single-bond geometry to one Br(1) and one Br(2) atom. The Nb(1)-Br(1) bond length is 0.36 Å. The Nb(1)-Br(2) bond length is 2.35 Å. Fe(1) is bonded in a single-bond geometry to one Br(1) atom. The Fe(1)-Br(1) bond length is 1.00 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Nb(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Nb(1) atom.