data_YZrSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrSc4
_chemical_formula_sum   'Y1 Zr1 Sc4'
_cell_volume   161.18
_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  Y4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.16  0.16  0.16  1.0
  Sc  Sc0  1  0.24  0.24  0.4  1.0
  Sc  Sc1  1  0.24  0.4  0.24  1.0
  Sc  Sc2  1  0.4  0.24  0.24  1.0
  Sc  Sc3  1  0.4  0.4  0.4  1.0

data_YZrSc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   14.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YZrSc4
_chemical_formula_sum   'Y3 Zr3 Sc12'
_cell_volume   483.55
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.84  1.0
  Sc  Sc2  9  0.05  0.11  0.71  1.0
  Sc  Sc3  3  0.0  0.0  0.6  1.0

Y Zr Sc Sc Sc Sc
YSc4Zr crystallizes in the trigonal R3m space group. Y(1) is bonded in a distorted tetrahedral geometry to three equivalent Sc(1) and one Zr(1) atom. All Y(1)-Sc(1) bond lengths are 3.02 Å. The Y(1)-Zr(1) bond length is 2.39 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(2) is bonded in a 3-coordinate geometry to three equivalent Sc(1) atoms. All Sc(2)-Sc(1) bond lengths are 1.71 Å. In the second Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Y(1), one Sc(2), two equivalent Sc(1), and one Zr(1) atom. Both Sc(1)-Sc(1) bond lengths are 0.99 Å. The Sc(1)-Zr(1) bond length is 2.07 Å. Zr(1) is bonded in a 1-coordinate geometry to one Y(1) and three equivalent Sc(1) atoms.