data_Zr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28
_cell_length_b   9.28
_cell_length_c   9.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Sc
_chemical_formula_sum   'Zr16 Sc8'
_cell_volume   565.73
_cell_formula_units_Z   8
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  Zr8  1  0.64  0.92  0.92  1.0
  Zr  Zr9  1  0.92  0.64  0.92  1.0
  Zr  Zr10  1  0.92  0.92  0.64  1.0
  Zr  Zr11  1  0.64  0.64  0.64  1.0
  Zr  Zr12  1  0.56  0.56  0.99  1.0
  Zr  Zr13  1  0.56  0.99  0.56  1.0
  Zr  Zr14  1  0.99  0.56  0.56  1.0
  Zr  Zr15  1  0.14  0.56  0.56  1.0
  Zr  Zr16  1  0.56  0.14  0.56  1.0
  Zr  Zr17  1  0.56  0.56  0.14  1.0
  Zr  Zr18  1  0.85  0.85  0.42  1.0
  Zr  Zr19  1  0.85  0.42  0.85  1.0
  Zr  Zr20  1  0.42  0.85  0.85  1.0
  Zr  Zr21  1  0.28  0.85  0.85  1.0
  Zr  Zr22  1  0.85  0.28  0.85  1.0
  Zr  Zr23  1  0.85  0.85  0.28  1.0
  Sc  Sc0  1  0.92  0.92  0.92  1.0
  Sc  Sc1  1  0.78  0.78  0.92  1.0
  Sc  Sc2  1  0.78  0.92  0.78  1.0
  Sc  Sc3  1  0.92  0.78  0.78  1.0
  Sc  Sc4  1  0.49  0.49  0.49  1.0
  Sc  Sc5  1  0.64  0.64  0.49  1.0
  Sc  Sc6  1  0.64  0.49  0.64  1.0
  Sc  Sc7  1  0.49  0.64  0.64  1.0

data_Zr2Sc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.28
_cell_length_b   9.28
_cell_length_c   22.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2Sc
_chemical_formula_sum   'Zr48 Sc24'
_cell_volume   1697.2
_cell_formula_units_Z   24
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
  Zr  Zr0  9  0.05  0.52  0.68  1.0
  Zr  Zr1  9  0.05  0.52  0.96  1.0
  Zr  Zr2  9  0.19  0.09  0.17  1.0
  Zr  Zr3  9  0.19  0.38  0.25  1.0
  Zr  Zr4  9  0.19  0.38  0.96  1.0
  Zr  Zr5  3  0.0  0.0  0.36  1.0
  Sc  Sc6  9  0.05  0.1  0.18  1.0
  Sc  Sc7  9  0.1  0.05  0.41  1.0
  Sc  Sc8  3  0.0  0.0  0.08  1.0
  Sc  Sc9  3  0.0  0.0  0.51  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Sc Sc Sc Sc Sc Sc Sc Sc
Zr2Sc crystallizes in the trigonal R3m space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 9-coordinate geometry to three equivalent Sc(2), three equivalent Zr(1), and three equivalent Zr(6) atoms. All Sc(1)-Sc(2) bond lengths are 2.30 Å. All Sc(1)-Zr(1) bond lengths are 2.52 Å. All Sc(1)-Zr(6) bond lengths are 2.81 Å. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Sc(1), two equivalent Sc(2), and two equivalent Zr(1) atoms. Both Sc(2)-Sc(2) bond lengths are 1.33 Å. Both Sc(2)-Zr(1) bond lengths are 1.32 Å. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to three equivalent Sc(4) and three equivalent Zr(4) atoms. All Sc(3)-Sc(4) bond lengths are 2.30 Å. All Sc(3)-Zr(4) bond lengths are 2.81 Å. In the fourth Sc site, Sc(4) is bonded in a 1-coordinate geometry to one Sc(3), one Zr(2), and one Zr(6) atom. The Sc(4)-Zr(2) bond length is 1.43 Å. The Sc(4)-Zr(6) bond length is 2.77 Å. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Sc(1) and two equivalent Sc(2) atoms. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to three equivalent Sc(4) atoms. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one Zr(4) and two equivalent Zr(5) atoms. The Zr(3)-Zr(4) bond length is 1.32 Å. Both Zr(3)-Zr(5) bond lengths are 2.30 Å. In the fourth Zr site, Zr(4) is bonded in a 1-coordinate geometry to one Sc(3) and one Zr(3) atom. In the fifth Zr site, Zr(5) is bonded in a 3-coordinate geometry to one Zr(6) and two equivalent Zr(3) atoms. The Zr(5)-Zr(6) bond length is 1.32 Å. In the sixth Zr site, Zr(6) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(4), and one Zr(5) atom.