data_NbCuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuBr
_chemical_formula_sum   'Nb1 Cu1 Br1'
_cell_volume   53.03
_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  0.24  0.29  0.52  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  1.0  0.59  0.52  1.0

data_NbCuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuBr
_chemical_formula_sum   'Nb1 Cu1 Br1'
_cell_volume   53.03
_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  0.52  0.24  0.29  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.52  1.0  0.59  1.0

Nb Cu Br
Nb Cu Br 0 1 o o o 0 1 o o + 0 2 - o o 1 2 - - o 1 2 - - - 
NbCuBr is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Br(1) atoms. There is one shorter (1.90 Å) and one longer (2.01 Å) Nb(1)-Cu(1) bond length. There is one shorter (2.09 Å) and one longer (2.97 Å) Nb(1)-Br(1) bond length. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent Br(1) atoms. There is one shorter (2.35 Å) and one longer (2.43 Å) Cu(1)-Br(1) bond length. Br(1) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent Cu(1) atoms.