data_LiZrSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrSc2
_chemical_formula_sum   'Li1 Zr1 Sc2'
_cell_volume   90.94
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.27  0.0  0.0  1.0
  Sc  Sc1  1  0.64  0.18  0.59  1.0
  Sc  Sc2  1  0.64  0.82  0.59  1.0

data_LiZrSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   106.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrSc2
_chemical_formula_sum   'Li1 Zr1 Sc2'
_cell_volume   90.94
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.27  0.0  1.0
  Sc  Sc2  1  0.59  0.64  0.18  1.0
  Sc  Sc3  1  0.59  0.64  0.82  1.0

Li Zr Sc Sc
LiSc2Zr crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and one Zr(1) atom. There is one shorter (2.77 Å) and one longer (3.10 Å) Li(1)-Sc(1) bond length. There is one shorter (2.34 Å) and one longer (2.72 Å) Li(1)-Sc(2) bond length. The Li(1)-Zr(1) bond length is 1.48 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Zr(1) atoms. Both Sc(1)-Sc(1) bond lengths are 3.19 Å. There is one shorter (1.97 Å) and one longer (3.48 Å) Sc(1)-Sc(2) bond length. There is one shorter (2.34 Å) and one longer (2.72 Å) Sc(1)-Zr(1) bond length. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and two equivalent Sc(1) atoms. Zr(1) is bonded in a distorted single-bond geometry to one Li(1) and two equivalent Sc(1) atoms.