data_Nb4Cr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Cr5
_chemical_formula_sum   'Nb8 Cr10'
_cell_volume   265.69
_cell_formula_units_Z   2
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  Nb10  1  0.0  0.0  0.48  1.0
  Nb  Nb11  1  0.0  0.0  0.0  1.0
  Nb  Nb12  1  0.99  0.0  0.72  1.0
  Nb  Nb13  1  0.5  0.33  0.72  1.0
  Nb  Nb14  1  0.43  0.48  0.72  1.0
  Nb  Nb15  1  0.87  0.0  0.24  1.0
  Nb  Nb16  1  0.57  0.48  0.24  1.0
  Nb  Nb17  1  0.5  0.33  0.24  1.0
  Cr  Cr0  1  0.44  0.0  0.72  1.0
  Cr  Cr1  1  0.78  0.11  0.72  1.0
  Cr  Cr2  1  0.71  0.7  0.72  1.0
  Cr  Cr3  1  0.42  0.0  0.24  1.0
  Cr  Cr4  1  0.29  0.7  0.24  1.0
  Cr  Cr5  1  0.22  0.11  0.24  1.0
  Cr  Cr6  1  0.0  0.54  0.48  1.0
  Cr  Cr7  1  0.93  0.27  0.0  1.0
  Cr  Cr8  1  0.93  0.27  0.48  1.0
  Cr  Cr9  1  0.0  0.54  0.0  1.0

data_Nb4Cr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   7.86
_cell_length_c   7.86
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Cr5
_chemical_formula_sum   'Nb8 Cr10'
_cell_volume   265.69
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Nb  Nb1  1  0.24  0.5  0.33  1.0
  Nb  Nb2  1  0.24  0.57  0.48  1.0
  Nb  Nb3  1  0.24  0.87  0.0  1.0
  Nb  Nb4  1  0.48  0.0  0.0  1.0
  Nb  Nb5  1  0.72  0.43  0.48  1.0
  Nb  Nb6  1  0.72  0.5  0.33  1.0
  Nb  Nb7  1  0.72  0.99  0.0  1.0
  Cr  Cr8  1  -0.0  0.93  0.27  1.0
  Cr  Cr9  1  -0.0  -0.0  0.54  1.0
  Cr  Cr10  1  0.24  0.22  0.11  1.0
  Cr  Cr11  1  0.24  0.29  0.7  1.0
  Cr  Cr12  1  0.24  0.42  0.0  1.0
  Cr  Cr13  1  0.48  -0.0  0.54  1.0
  Cr  Cr14  1  0.48  0.93  0.27  1.0
  Cr  Cr15  1  0.72  0.44  0.0  1.0
  Cr  Cr16  1  0.72  0.71  0.7  1.0
  Cr  Cr17  1  0.72  0.78  0.11  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr
Nb Nb Nb Nb Nb Nb Nb Nb Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr 0 2 - o o 0 5 - o o 0 13 o o o 1 2 - o - 1 5 - o o 1 13 o o o 2 10 o - o 3 4 o o o 3 8 o o o 3 10 o o o 4 10 o o o 6 7 o o o 7 11 o o o 7 13 o o o 8 11 o o o 8 11 o o + 8 9 o o o 9 16 o o o 9 15 o o + 11 13 o o o 11 12 o - o 12 17 o o o 12 14 o o o 14 16 - o o 15 17 + o o 
Nb4Cr5 crystallizes in the triclinic P1 space group. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to one Nb(3), one Nb(6), one Cr(6), and one Cr(9) atom. The Nb(1)-Nb(3) bond length is 1.20 Å. The Nb(1)-Nb(6) bond length is 1.59 Å. The Nb(1)-Cr(6) bond length is 1.91 Å. The Nb(1)-Cr(9) bond length is 2.44 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one Nb(3), one Nb(6), one Cr(6), and one Cr(8) atom. The Nb(2)-Nb(3) bond length is 1.37 Å. The Nb(2)-Nb(6) bond length is 1.59 Å. The Nb(2)-Cr(6) bond length is 1.91 Å. The Nb(2)-Cr(8) bond length is 2.44 Å. In the third Nb site, Nb(3) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Cr(2), and one Cr(3) atom. The Nb(3)-Cr(2) bond length is 2.24 Å. The Nb(3)-Cr(3) bond length is 2.30 Å. In the fourth Nb site, Nb(4) is bonded in a 2-coordinate geometry to one Nb(5), two equivalent Nb(8), and one Cr(1) atom. The Nb(4)-Nb(5) bond length is 1.58 Å. There is one shorter (2.40 Å) and one longer (2.57 Å) Nb(4)-Nb(8) bond length. The Nb(4)-Cr(1) bond length is 2.34 Å. In the fifth Nb site, Nb(5) is bonded in an L-shaped geometry to one Nb(4) and one Cr(3) atom. The Nb(5)-Cr(3) bond length is 1.99 Å. In the sixth Nb site, Nb(6) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Cr(8), and one Cr(9) atom. The Nb(6)-Cr(8) bond length is 2.26 Å. The Nb(6)-Cr(9) bond length is 2.26 Å. In the seventh Nb site, Nb(7) is bonded in a single-bond geometry to one Nb(8) atom. The Nb(7)-Nb(8) bond length is 1.07 Å. In the eighth Nb site, Nb(8) is bonded in a 5-coordinate geometry to one Nb(7), two equivalent Nb(4), one Cr(4), and one Cr(6) atom. The Nb(8)-Cr(4) bond length is 2.32 Å. The Nb(8)-Cr(6) bond length is 1.99 Å. There are ten inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(4), one Cr(2), and two equivalent Cr(4) atoms. The Cr(1)-Cr(2) bond length is 2.40 Å. There is one shorter (2.40 Å) and one longer (2.57 Å) Cr(1)-Cr(4) bond length. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to one Nb(3), one Cr(1), one Cr(8), and one Cr(9) atom. The Cr(2)-Cr(8) bond length is 1.83 Å. The Cr(2)-Cr(9) bond length is 1.70 Å. In the third Cr site, Cr(3) is bonded in a 2-coordinate geometry to one Nb(3) and one Nb(5) atom. In the fourth Cr site, Cr(4) is bonded in a 5-coordinate geometry to one Nb(8), one Cr(5), one Cr(6), and two equivalent Cr(1) atoms. The Cr(4)-Cr(5) bond length is 2.06 Å. The Cr(4)-Cr(6) bond length is 2.18 Å. In the fifth Cr site, Cr(5) is bonded in a 3-coordinate geometry to one Cr(10), one Cr(4), and one Cr(7) atom. The Cr(5)-Cr(10) bond length is 2.30 Å. The Cr(5)-Cr(7) bond length is 2.30 Å. In the sixth Cr site, Cr(6) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Nb(8), and one Cr(4) atom. In the seventh Cr site, Cr(7) is bonded in a 4-coordinate geometry to one Cr(5), one Cr(9), and two equivalent Cr(10) atoms. The Cr(7)-Cr(9) bond length is 1.90 Å. There is one shorter (2.40 Å) and one longer (2.57 Å) Cr(7)-Cr(10) bond length. In the eighth Cr site, Cr(8) is bonded in a 5-coordinate geometry to one Nb(2), one Nb(6), one Cr(10), one Cr(2), and one Cr(9) atom. The Cr(8)-Cr(10) bond length is 1.90 Å. The Cr(8)-Cr(9) bond length is 2.40 Å. In the ninth Cr site, Cr(9) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(6), one Cr(2), one Cr(7), and one Cr(8) atom. In the tenth Cr site, Cr(10) is bonded in a 4-coordinate geometry to one Cr(5), one Cr(8), and two equivalent Cr(7) atoms.