data_NbCr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   141.45
_cell_angle_beta   128.26
_cell_angle_gamma   66.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Cu
_chemical_formula_sum   'Nb1 Cr2 Cu1'
_cell_volume   54.22
_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  0.59  0.0  0.93  1.0
  Cr  Cr0  1  0.0  0.0  0.94  1.0
  Cr  Cr1  1  0.0  0.11  0.18  1.0
  Cu  Cu2  1  0.0  0.0  0.11  1.0

data_NbCr2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.21
_cell_length_c   4.83
_cell_angle_alpha   115.87
_cell_angle_beta   109.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Cu
_chemical_formula_sum   'Nb1 Cr2 Cu1'
_cell_volume   54.22
_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  0.0  0.93  0.33  1.0
  Cr  Cr1  1  0.0  0.94  0.94  1.0
  Cr  Cr2  1  0.89  0.08  0.08  1.0
  Cu  Cu3  1  0.0  0.11  0.11  1.0

Nb Cr Cr Cu
Nb Cr Cr Cu 0 3 + o + 0 2 + o + 1 2 o o + 1 3 o o + 2 3 o o o 
NbCr2Cu crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbCr2Cu cluster. Nb(1) is bonded in a 2-coordinate geometry to one Cr(2) and one Cu(1) atom. The Nb(1)-Cr(2) bond length is 1.57 Å. The Nb(1)-Cu(1) bond length is 1.58 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. The Cr(1)-Cu(1) bond length is 0.79 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Nb(1) and one Cu(1) atom. The Cr(2)-Cu(1) bond length is 0.32 Å. Cu(1) is bonded in a distorted single-bond geometry to one Nb(1), one Cr(1), and one Cr(2) atom.