data_SrSc3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc3Nb
_chemical_formula_sum   'Sr1 Sc3 Nb1'
_cell_volume   124.57
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Sc  Sc0  1  0.0  0.5  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.5  1.0
  Sc  Sc2  1  0.5  0.0  0.0  1.0
  Nb  Nb4  1  0.5  0.5  0.5  1.0

data_SrSc3Nb
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   SrSc3Nb
_chemical_formula_sum   'Sr1 Sc3 Nb1'
_cell_volume   124.57
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.5  1.0
  Nb  Nb2  1  0.5  0.5  0.5  1.0

Sr Sc Sc Sc Nb
Sr Sc Sc Sc Nb 0 3 - o o 0 3 o o o 0 1 o - o 0 1 o o o 0 2 o o - 0 2 o o o 1 4 o o o 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o o o 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o o 3 4 o o - 3 4 o - o 3 4 o - - 
SrSc3Nb is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded to six equivalent Sc(1) atoms to form SrSc6 octahedra that share corners with six equivalent Sr(1)Sc6 octahedra and faces with eight equivalent Nb(1)Sc12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.48 Å) and three longer (2.51 Å) Sr(1)-Sc(1) bond lengths. Sc(1) is bonded in a linear geometry to two equivalent Sr(1) and four equivalent Nb(1) atoms. There are a spread of Sc(1)-Nb(1) bond distances ranging from 3.51-3.55 Å. Nb(1) is bonded to twelve equivalent Sc(1) atoms to form NbSc12 cuboctahedra that share corners with twelve equivalent Nb(1)Sc12 cuboctahedra, faces with six equivalent Nb(1)Sc12 cuboctahedra, and faces with eight equivalent Sr(1)Sc6 octahedra.