data_Nb2CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CuMo
_chemical_formula_sum   'Nb2 Cu1 Mo1'
_cell_volume   64.92
_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  0.35  0.35  0.82  1.0
  Nb  Nb3  1  0.35  0.35  0.06  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.44  1.0

data_Nb2CuMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2CuMo
_chemical_formula_sum   'Nb4 Cu2 Mo2'
_cell_volume   129.83
_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  0.35  0.0  0.06  1.0
  Nb  Nb1  2  0.35  0.0  0.82  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.44  1.0

Nb Nb Cu Mo
Nb Nb Cu Mo 0 2 o o + 0 2 o + + 0 2 + o + 0 1 o o + 1 2 o o o 3 3 + o o 3 3 o + o 
Nb2MoCu crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Mo(1) and one Cu(1) atom. The Nb(1)-Mo(1) bond length is 3.63 Å. The Nb(1)-Cu(1) bond length is 2.07 Å. In the second Nb site, Nb(2) is bonded in a 1-coordinate geometry to one Mo(1) and one Cu(1) atom. The Nb(2)-Mo(1) bond length is 3.63 Å. The Nb(2)-Cu(1) bond length is 1.46 Å. Mo(1) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), and four equivalent Mo(1) atoms. All Mo(1)-Mo(1) bond lengths are 2.70 Å. Cu(1) is bonded in a 1-coordinate geometry to one Nb(1) and one Nb(2) atom.