data_Cs2ScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2ScNb
_chemical_formula_sum   'Cs2 Sc1 Nb1'
_cell_volume   172.98
_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
  Cs  Cs0  1  0.21  0.21  0.21  1.0
  Cs  Cs1  1  0.63  0.63  0.63  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.42  0.42  0.42  1.0

data_Cs2ScNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2ScNb
_chemical_formula_sum   'Cs6 Sc3 Nb3'
_cell_volume   518.94
_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
  Cs  Cs0  3  0.0  0.0  0.37  1.0
  Cs  Cs1  3  0.0  0.0  0.79  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Nb  Nb3  3  0.0  0.0  0.58  1.0

Cs Cs Sc Nb
Cs2ScNb is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted linear geometry to four equivalent Sc(1) and one Nb(1) atom. There is one shorter (3.24 Å) and three longer (4.07 Å) Cs(1)-Sc(1) bond lengths. The Cs(1)-Nb(1) bond length is 3.24 Å. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and one Nb(1) atom. All Cs(2)-Sc(1) bond lengths are 3.65 Å. The Cs(2)-Nb(1) bond length is 3.24 Å. Sc(1) is bonded in a 10-coordinate geometry to three equivalent Cs(2), four equivalent Cs(1), and three equivalent Nb(1) atoms. All Sc(1)-Nb(1) bond lengths are 3.86 Å. Nb(1) is bonded in a distorted linear geometry to one Cs(1), one Cs(2), and three equivalent Sc(1) atoms.