data_ScNb2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   145.73
_cell_angle_beta   131.09
_cell_angle_gamma   61.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Cr
_chemical_formula_sum   'Sc1 Nb2 Cr1'
_cell_volume   70.31
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.62  0.0  0.51  1.0
  Nb  Nb2  1  0.0  0.28  0.23  1.0
  Cr  Cr0  1  0.0  0.0  0.75  1.0

data_ScNb2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.56
_cell_length_c   5.51
_cell_angle_alpha   114.45
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Cr
_chemical_formula_sum   'Sc1 Nb2 Cr1'
_cell_volume   70.31
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.11  0.49  0.11  1.0
  Nb  Nb2  1  0.77  0.05  0.05  1.0
  Cr  Cr3  1  0.25  0.25  0.25  1.0

Sc Nb Nb Cr
Sc Nb Nb Cr 0 2 o o o 0 3 o o - 1 3 + o o 2 3 o o - 
ScNb2Cr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScNb2Cr cluster. Sc(1) is bonded in an L-shaped geometry to one Nb(2) and one Cr(1) atom. The Sc(1)-Nb(2) bond length is 0.87 Å. The Sc(1)-Cr(1) bond length is 1.40 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 1-coordinate geometry to one Cr(1) atom. The Nb(1)-Cr(1) bond length is 1.57 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Sc(1) atom. Cr(1) is bonded in a 1-coordinate geometry to one Sc(1) and one Nb(1) atom.