data_Nb2CdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   4.93
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CdBr
_chemical_formula_sum   'Nb2 Cd1 Br1'
_cell_volume   80.14
_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  0.63  0.0  0.5  1.0
  Nb  Nb3  1  0.0  0.47  0.5  1.0
  Cd  Cd1  1  0.63  0.47  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Nb2CdBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.25
_cell_length_b   5.0
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb2CdBr
_chemical_formula_sum   'Nb2 Cd1 Br1'
_cell_volume   80.14
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.5  0.47  1.0
  Nb  Nb1  1  0.63  0.5  0.0  1.0
  Cd  Cd2  1  0.63  0.0  0.47  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Nb Nb Cd Br
Nb2CdBr crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to four equivalent Nb(2) and four equivalent Br(1) atoms. There are a spread of Nb(1)-Nb(2) bond distances ranging from 2.60-3.33 Å. There are a spread of Nb(1)-Br(1) bond distances ranging from 2.77-3.23 Å. In the second Nb site, Nb(2) is bonded in a 12-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), four equivalent Cd(1), and two equivalent Br(1) atoms. Both Nb(2)-Nb(2) bond lengths are 3.25 Å. There are a spread of Nb(2)-Cd(1) bond distances ranging from 2.77-3.23 Å. There is one shorter (3.38 Å) and one longer (3.40 Å) Nb(2)-Br(1) bond length. Cd(1) is bonded in a 2-coordinate geometry to four equivalent Nb(2) and three equivalent Br(1) atoms. There are a spread of Cd(1)-Br(1) bond distances ranging from 2.60-3.07 Å. Br(1) is bonded in a 7-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), and three equivalent Cd(1) atoms.