data_ScNb2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Cr
_chemical_formula_sum   'Sc1 Nb2 Cr1'
_cell_volume   71.22
_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  0.94  0.94  0.94  1.0
  Nb  Nb2  1  0.29  0.29  0.29  1.0
  Cr  Cr0  1  0.65  0.65  0.65  1.0

data_ScNb2Cr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScNb2Cr
_chemical_formula_sum   'Sc3 Nb6 Cr3'
_cell_volume   213.67
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.06  1.0
  Nb  Nb2  3  0.0  0.0  0.71  1.0
  Cr  Cr3  3  0.0  0.0  0.35  1.0

Sc Nb Nb Cr
Sc Nb Nb Cr 0 1 - - - 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 + + o 1 2 + o + 1 2 o + + 1 3 + o o 1 3 o + o 1 3 o o + 2 3 - o o 2 3 o - o 2 3 o o - 
ScNb2Cr crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to one Nb(1), four equivalent Nb(2), and three equivalent Cr(1) atoms. The Sc(1)-Nb(1) bond length is 0.74 Å. There are three shorter (2.73 Å) and one longer (3.31 Å) Sc(1)-Nb(2) bond length. All Sc(1)-Cr(1) bond lengths are 2.70 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Sc(1), three equivalent Nb(2), and four equivalent Cr(1) atoms. All Nb(1)-Nb(2) bond lengths are 2.70 Å. There are three shorter (2.73 Å) and one longer (3.31 Å) Nb(1)-Cr(1) bond length. In the second Nb site, Nb(2) is bonded in a 10-coordinate geometry to four equivalent Sc(1), three equivalent Nb(1), and three equivalent Cr(1) atoms. All Nb(2)-Cr(1) bond lengths are 2.70 Å. Cr(1) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Nb(2), and four equivalent Nb(1) atoms.