data_NbV2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   2.61
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Cu
_chemical_formula_sum   'Nb1 V2 Cu1'
_cell_volume   57.63
_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  0.23  1.0
  V  V2  1  0.31  0.31  0.54  1.0
  V  V3  1  0.31  0.31  0.92  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_NbV2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbV2Cu
_chemical_formula_sum   'Nb2 V4 Cu2'
_cell_volume   115.26
_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  0.0  0.0  0.23  1.0
  V  V1  2  0.31  0.0  0.54  1.0
  V  V2  2  0.31  0.0  0.92  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0

Nb V V Cu
Nb V V Cu 0 3 o o o 0 1 o o o 1 1 + o o 1 1 o + o 2 3 o o + 
NbV2Cu crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a single-bond geometry to one V(1) and one Cu(1) atom. The Nb(1)-V(1) bond length is 2.86 Å. The Nb(1)-Cu(1) bond length is 1.92 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one Nb(1), one V(2), and four equivalent V(1) atoms. The V(1)-V(2) bond length is 3.19 Å. All V(1)-V(1) bond lengths are 2.61 Å. In the second V site, V(2) is bonded in a distorted single-bond geometry to one V(1) and three equivalent Cu(1) atoms. There is one shorter (1.33 Å) and two longer (2.10 Å) V(2)-Cu(1) bond lengths. Cu(1) is bonded in a 4-coordinate geometry to one Nb(1) and three equivalent V(2) atoms.