data_Nb2CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   40.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CuP
_chemical_formula_sum   'Nb2 Cu1 P1'
_cell_volume   59.58
_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  0.65  1.0
  Nb  Nb2  1  0.78  0.0  0.7  1.0
  Cu  Cu0  1  0.78  0.0  0.08  1.0
  P  P3  1  0.0  0.0  0.71  1.0

data_Nb2CuP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.57
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   110.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CuP
_chemical_formula_sum   'Nb2 Cu1 P1'
_cell_volume   59.58
_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  0.3  0.78  0.3  1.0
  Nb  Nb1  1  0.35  0.0  0.35  1.0
  Cu  Cu2  1  0.92  0.78  0.92  1.0
  P  P3  1  0.29  0.0  0.29  1.0

Nb Nb Cu P
Nb2CuP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb2CuP cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one P(1) atom. The Nb(1)-P(1) bond length is 0.33 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Cu(1) and one P(1) atom. The Nb(2)-Cu(1) bond length is 1.95 Å. The Nb(2)-P(1) bond length is 0.77 Å. Cu(1) is bonded in a 2-coordinate geometry to one Nb(2) and one P(1) atom. The Cu(1)-P(1) bond length is 2.02 Å. P(1) is bonded in a distorted L-shaped geometry to one Nb(1), one Nb(2), and one Cu(1) atom.