data_ZrSc2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.12
_cell_length_b   10.12
_cell_length_c   10.12
_cell_angle_alpha   18.21
_cell_angle_beta   18.21
_cell_angle_gamma   18.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Al
_chemical_formula_sum   'Zr1 Sc2 Al1'
_cell_volume   88.47
_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
  Zr  Zr3  1  0.0  0.0  0.93  1.0
  Sc  Sc1  1  0.0  0.0  0.28  1.0
  Sc  Sc2  1  0.0  0.0  0.57  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_ZrSc2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   3.2
_cell_length_c   10.12
_cell_angle_alpha   90.0
_cell_angle_beta   100.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSc2Al
_chemical_formula_sum   'Zr2 Sc4 Al2'
_cell_volume   176.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.07  1.0
  Sc  Sc1  2  0.0  0.0  0.43  1.0
  Sc  Sc2  2  0.0  0.0  0.72  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

Zr Sc Sc Al
Sc2ZrAl crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Sc(2) and one Al(1) atom. The Sc(1)-Sc(2) bond length is 2.93 Å. The Sc(1)-Al(1) bond length is 2.85 Å. In the second Sc site, Sc(2) is bonded to one Sc(1), six equivalent Sc(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing ScZrSc7 hexagonal bipyramids. All Sc(2)-Sc(2) bond lengths are 3.20 Å. The Sc(2)-Zr(1) bond length is 3.60 Å. Zr(1) is bonded in a single-bond geometry to one Sc(2) and one Al(1) atom. The Zr(1)-Al(1) bond length is 0.74 Å. Al(1) is bonded in a single-bond geometry to one Sc(1) and one Zr(1) atom.