data_NaZrSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrSc2
_chemical_formula_sum   'Na1 Zr1 Sc2'
_cell_volume   99.55
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.42  0.0  0.0  1.0
  Sc  Sc1  1  0.71  0.28  0.6  1.0
  Sc  Sc2  1  0.71  0.72  0.6  1.0

data_NaZrSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   106.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrSc2
_chemical_formula_sum   'Na1 Zr1 Sc2'
_cell_volume   99.55
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.42  0.0  1.0
  Sc  Sc2  1  0.6  0.71  0.28  1.0
  Sc  Sc3  1  0.6  0.71  0.72  1.0

Na Zr Sc Sc
NaSc2Zr crystallizes in the triclinic P1 space group. Na(1) is bonded in a 2-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and one Zr(1) atom. There is one shorter (2.90 Å) and one longer (3.23 Å) Na(1)-Sc(1) bond length. There is one shorter (2.33 Å) and one longer (2.73 Å) Na(1)-Sc(2) bond length. The Na(1)-Zr(1) bond length is 2.37 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Sc(2), and two equivalent Zr(1) atoms. The Sc(1)-Sc(2) bond length is 2.53 Å. There is one shorter (2.33 Å) and one longer (2.73 Å) Sc(1)-Zr(1) bond length. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to two equivalent Na(1) and one Sc(1) atom. Zr(1) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Sc(1) atoms.