data_NbPdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   7.15
_cell_angle_alpha   155.31
_cell_angle_beta   155.31
_cell_angle_gamma   35.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPdBr
_chemical_formula_sum   'Nb1 Pd1 Br1'
_cell_volume   63.71
_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  Nb1  1  0.0  0.0  0.09  1.0
  Pd  Pd2  1  0.0  0.0  1.0  1.0
  Br  Br0  1  0.0  0.0  0.55  1.0

data_NbPdBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbPdBr
_chemical_formula_sum   'Nb2 Pd2 Br2'
_cell_volume   127.42
_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  0.09  0.0  0.09  1.0
  Pd  Pd1  2  0.5  0.5  1.0  1.0
  Br  Br2  2  0.05  0.5  0.55  1.0

Nb Pd Br
NbPdBr crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a single-bond geometry to one Pd(1) and one Br(1) atom. The Nb(1)-Pd(1) bond length is 0.64 Å. The Nb(1)-Br(1) bond length is 3.28 Å. Pd(1) is bonded in a single-bond geometry to one Nb(1) and one Br(1) atom. The Pd(1)-Br(1) bond length is 3.23 Å. Br(1) is bonded in a 6-coordinate geometry to one Nb(1), one Pd(1), and four equivalent Br(1) atoms. All Br(1)-Br(1) bond lengths are 3.06 Å.