data_Y2ZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.24
_cell_length_b   11.24
_cell_length_c   11.24
_cell_angle_alpha   17.38
_cell_angle_beta   17.38
_cell_angle_gamma   17.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZrSc
_chemical_formula_sum   'Y2 Zr1 Sc1'
_cell_volume   110.5
_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
  Y  Y1  1  0.0  0.0  0.25  1.0
  Y  Y2  1  0.0  0.0  0.95  1.0
  Zr  Zr3  1  0.0  0.0  0.6  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0

data_Y2ZrSc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.4
_cell_length_c   11.24
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2ZrSc
_chemical_formula_sum   'Y4 Zr2 Sc2'
_cell_volume   221.0
_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
  Y  Y0  2  -0.0  0.0  0.75  1.0
  Y  Y1  2  -0.0  0.0  0.05  1.0
  Zr  Zr2  2  -0.0  0.0  0.4  1.0
  Sc  Sc3  2  0.0  0.0  0.0  1.0

Y Y Zr Sc
Y2ScZr crystallizes in the monoclinic Cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Zr(1) atom. The Y(1)-Sc(1) bond length is 2.75 Å. The Y(1)-Zr(1) bond length is 3.95 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Sc(1) and one Zr(1) atom. The Y(2)-Sc(1) bond length is 0.59 Å. The Y(2)-Zr(1) bond length is 3.95 Å. Sc(1) is bonded in a single-bond geometry to one Y(1) and one Y(2) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Y(1); one Y(2); and six Zr(1,1) atoms to form a mixture of edge and corner-sharing ZrY2Zr6 hexagonal bipyramids. All Zr(1)-Zr(1,1) bond lengths are 3.40 Å. In the second Zr site, Zr(1) is bonded to one Y(1); one Y(2); and six Zr(1,1) atoms to form a mixture of edge and corner-sharing ZrY2Zr6 hexagonal bipyramids. The Zr(1)-Y(1) bond length is 3.95 Å. The Zr(1)-Y(2) bond length is 3.95 Å. Both Zr(1)-Zr(1) bond lengths are 3.40 Å.