data_ZrSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73
_cell_length_b   8.73
_cell_length_c   8.73
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc4
_chemical_formula_sum   'Zr4 Sc16'
_cell_volume   511.5
_cell_formula_units_Z   4
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  Zr16  1  0.05  0.95  0.95  1.0
  Zr  Zr17  1  0.09  0.09  0.09  1.0
  Zr  Zr18  1  0.95  0.95  0.05  1.0
  Zr  Zr19  1  0.95  0.05  0.95  1.0
  Sc  Sc0  1  0.93  0.07  0.07  1.0
  Sc  Sc1  1  0.96  0.96  0.96  1.0
  Sc  Sc2  1  0.07  0.07  0.93  1.0
  Sc  Sc3  1  0.07  0.93  0.07  1.0
  Sc  Sc4  1  0.0  0.0  0.55  1.0
  Sc  Sc5  1  0.0  0.0  0.53  1.0
  Sc  Sc6  1  0.0  0.55  0.0  1.0
  Sc  Sc7  1  0.0  0.53  0.0  1.0
  Sc  Sc8  1  0.53  0.0  0.0  1.0
  Sc  Sc9  1  0.55  0.0  0.0  1.0
  Sc  Sc10  1  0.0  0.04  0.52  1.0
  Sc  Sc11  1  0.04  0.0  0.52  1.0
  Sc  Sc12  1  0.04  0.52  0.0  1.0
  Sc  Sc13  1  0.0  0.52  0.04  1.0
  Sc  Sc14  1  0.52  0.04  0.0  1.0
  Sc  Sc15  1  0.52  0.0  0.04  1.0

data_ZrSc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.25
_cell_length_b   14.25
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrSc4
_chemical_formula_sum   'Zr12 Sc48'
_cell_volume   1534.5
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Zr  Zr0  9  0.07  0.04  0.98  1.0
  Zr  Zr1  3  0.0  0.0  0.09  1.0
  Sc  Sc2  18  0.0  0.48  0.52  1.0
  Sc  Sc3  9  0.02  0.51  0.51  1.0
  Sc  Sc4  9  0.03  0.52  0.52  1.0
  Sc  Sc5  9  0.05  0.1  0.02  1.0
  Sc  Sc6  3  0.0  0.0  0.96  1.0

Zr Zr Zr Zr Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc
(Sc)3ScZr crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine Sc clusters and three ScZr clusters. In each Sc cluster, there are three inequivalent Sc sites. In the first Sc site, Sc(3) is bonded in a single-bond geometry to one Sc(4) atom. The Sc(3)-Sc(4) bond length is 0.13 Å. In the second Sc site, Sc(4) is bonded in a distorted trigonal planar geometry to one Sc(3) and two equivalent Sc(5) atoms. Both Sc(4)-Sc(5) bond lengths are 0.38 Å. In the third Sc site, Sc(5) is bonded in a single-bond geometry to one Sc(4) atom. In each ScZr cluster, there are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted L-shaped geometry to two equivalent Zr(1) atoms. Both Sc(1)-Zr(1) bond lengths are 1.15 Å. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Zr(2) and three equivalent Zr(1) atoms. The Sc(2)-Zr(2) bond length is 1.11 Å. All Sc(2)-Zr(1) bond lengths are 0.90 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Sc(2), two equivalent Sc(1), and one Zr(2) atom. The Zr(1)-Zr(2) bond length is 1.31 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Sc(2) and three equivalent Zr(1) atoms.