data_CaSc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Nb
_chemical_formula_sum   'Ca1 Sc2 Nb1'
_cell_volume   95.98
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.66  0.71  0.58  1.0
  Sc  Sc3  1  0.66  0.29  0.58  1.0
  Nb  Nb1  1  0.31  0.0  0.0  1.0

data_CaSc2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   108.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Nb
_chemical_formula_sum   'Ca1 Sc2 Nb1'
_cell_volume   95.98
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.58  0.66  0.29  1.0
  Sc  Sc2  1  0.58  0.66  0.71  1.0
  Nb  Nb3  1  0.0  0.31  0.0  1.0

Ca Sc Sc Nb
CaSc2Nb crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 1-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and one Nb(1) atom. There is one shorter (2.48 Å) and one longer (2.81 Å) Ca(1)-Sc(1) bond length. There is one shorter (3.18 Å) and one longer (3.43 Å) Ca(1)-Sc(2) bond length. The Ca(1)-Nb(1) bond length is 1.76 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Nb(1) atoms. Both Sc(1)-Sc(1) bond lengths are 3.17 Å. There is one shorter (2.41 Å) and one longer (3.23 Å) Sc(1)-Sc(2) bond length. There is one shorter (3.18 Å) and one longer (3.43 Å) Sc(1)-Nb(1) bond length. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Nb(1) atoms. Both Sc(2)-Sc(2) bond lengths are 3.17 Å. There is one shorter (2.48 Å) and one longer (2.81 Å) Sc(2)-Nb(1) bond length. Nb(1) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Sc(1), and two equivalent Sc(2) atoms.