data_Zr2NbCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.83
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   96.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbCu
_chemical_formula_sum   'Zr2 Nb1 Cu1'
_cell_volume   76.84
_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
  Zr  Zr2  1  0.5  0.0  0.76  1.0
  Zr  Zr3  1  0.26  0.41  0.65  1.0
  Nb  Nb1  1  0.75  0.41  0.11  1.0
  Cu  Cu0  1  0.88  0.0  0.33  1.0

data_Zr2NbCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.83
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   96.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbCu
_chemical_formula_sum   'Zr2 Nb1 Cu1'
_cell_volume   76.84
_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
  Zr  Zr0  1  0.26  0.41  0.65  1.0
  Zr  Zr1  1  0.5  0.0  0.76  1.0
  Nb  Nb2  1  0.75  0.41  0.11  1.0
  Cu  Cu3  1  0.88  0.0  0.33  1.0

Zr Zr Nb Cu
Zr Zr Nb Cu 0 1 o o o 0 1 o - o 0 3 - o o 0 3 o o o 0 3 o o + 0 2 o o + 1 3 - o o 1 2 o o + 1 2 - o + 1 2 - o o 2 2 + o o 2 3 o o o 2 3 o + o 3 3 + o o 
Zr2NbCu crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to two equivalent Zr(2), one Nb(1), and three equivalent Cu(1) atoms. There is one shorter (2.18 Å) and one longer (2.96 Å) Zr(1)-Zr(2) bond length. The Zr(1)-Nb(1) bond length is 2.77 Å. There are a spread of Zr(1)-Cu(1) bond distances ranging from 2.60-3.08 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(1), four equivalent Nb(1), and two equivalent Cu(1) atoms. There are a spread of Zr(2)-Nb(1) bond distances ranging from 2.70-3.31 Å. There is one shorter (2.77 Å) and one longer (3.42 Å) Zr(2)-Cu(1) bond length. Nb(1) is bonded in a 1-coordinate geometry to one Zr(1), four equivalent Zr(2), and one Cu(1) atom. The Nb(1)-Cu(1) bond length is 2.31 Å. Cu(1) is bonded in a 2-coordinate geometry to two equivalent Zr(2), three equivalent Zr(1), and one Nb(1) atom.