data_GdZr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdZr2Sc
_chemical_formula_sum   'Gd1 Zr2 Sc1'
_cell_volume   98.49
_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
  Gd  Gd0  1  0.67  0.67  0.67  1.0
  Zr  Zr2  1  0.83  0.83  0.83  1.0
  Zr  Zr3  1  0.5  0.5  0.5  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0

data_GdZr2Sc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GdZr2Sc
_chemical_formula_sum   'Gd3 Zr6 Sc3'
_cell_volume   295.47
_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
  Gd  Gd0  3  0.0  0.0  0.33  1.0
  Zr  Zr1  3  0.0  0.0  0.17  1.0
  Zr  Zr2  3  0.0  0.0  0.5  1.0
  Sc  Sc3  3  0.0  0.0  0.0  1.0

Gd Zr Zr Sc
GdScZr2 crystallizes in the trigonal R3m space group. Gd(1) is bonded to three equivalent Sc(1), one Zr(1), and one Zr(2) atom to form distorted GdZr2Sc3 trigonal bipyramids that share corners with six equivalent Gd(1)Zr2Sc3 trigonal bipyramids and  a cornercorner with one Sc(1)Gd3Zr trigonal pyramid. All Gd(1)-Sc(1) bond lengths are 2.99 Å. The Gd(1)-Zr(1) bond length is 2.12 Å. The Gd(1)-Zr(2) bond length is 2.12 Å. Sc(1) is bonded to three equivalent Gd(1) and one Zr(1) atom to form distorted ScGd3Zr trigonal pyramids that share  a cornercorner with one Gd(1)Zr2Sc3 trigonal bipyramid and corners with six equivalent Sc(1)Gd3Zr trigonal pyramids. The Sc(1)-Zr(1) bond length is 2.12 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted linear geometry to one Gd(1) and one Sc(1) atom. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Gd(1) atom.