data_Nb2ZnCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ZnCr
_chemical_formula_sum   'Nb2 Zn1 Cr1'
_cell_volume   62.37
_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  0.58  0.58  0.47  1.0
  Nb  Nb2  1  0.58  0.58  0.79  1.0
  Zn  Zn3  1  0.0  0.0  0.13  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Nb2ZnCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2ZnCr
_chemical_formula_sum   'Nb4 Zn2 Cr2'
_cell_volume   124.74
_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  0.08  0.5  0.47  1.0
  Nb  Nb1  2  0.08  0.5  0.79  1.0
  Zn  Zn2  2  0.0  0.0  0.13  1.0
  Cr  Cr3  2  0.0  0.0  0.0  1.0

Nb Nb Zn Cr
Nb Nb Zn Cr 0 1 o o o 1 3 + + + 2 3 o o o 
Nb2CrZn crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), and four equivalent Zn(1) atoms. The Nb(1)-Nb(2) bond length is 2.03 Å. All Nb(1)-Nb(1) bond lengths are 3.16 Å. There are a spread of Nb(1)-Zn(1) bond distances ranging from 2.83-3.34 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Nb(1) and four equivalent Cr(1) atoms. There are a spread of Nb(2)-Cr(1) bond distances ranging from 2.29-2.90 Å. Cr(1) is bonded in a distorted single-bond geometry to four equivalent Nb(2) and one Zn(1) atom. The Cr(1)-Zn(1) bond length is 0.81 Å. Zn(1) is bonded in a single-bond geometry to four equivalent Nb(1) and one Cr(1) atom.