data_YScSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScSb
_chemical_formula_sum   'Y1 Sc1 Sb1'
_cell_volume   85.58
_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  Y2  1  0.5  0.5  0.5  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.25  0.25  0.25  1.0

data_YScSb
_symmetry_space_group_name_H-M   F-43m
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   216
_chemical_formula_structural   YScSb
_chemical_formula_sum   'Y4 Sc4 Sb4'
_cell_volume   342.34
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'y, -x, -z'
  3  '-x, -y, z'
  4  '-y, x, -z'
  5  'x, -y, -z'
  6  'y, x, z'
  7  '-x, y, -z'
  8  '-y, -x, z'
  9  'z, x, y'
  10  '-z, y, -x'
  11  'z, -x, -y'
  12  '-z, -y, x'
  13  '-z, x, -y'
  14  'z, y, x'
  15  '-z, -x, y'
  16  'z, -y, -x'
  17  'y, z, x'
  18  '-x, -z, y'
  19  '-y, z, -x'
  20  'x, -z, -y'
  21  '-y, -z, x'
  22  'x, z, y'
  23  'y, -z, -x'
  24  '-x, z, -y'
  25  'x+1/2, y+1/2, z'
  26  'y+1/2, -x+1/2, -z'
  27  '-x+1/2, -y+1/2, z'
  28  '-y+1/2, x+1/2, -z'
  29  'x+1/2, -y+1/2, -z'
  30  'y+1/2, x+1/2, z'
  31  '-x+1/2, y+1/2, -z'
  32  '-y+1/2, -x+1/2, z'
  33  'z+1/2, x+1/2, y'
  34  '-z+1/2, y+1/2, -x'
  35  'z+1/2, -x+1/2, -y'
  36  '-z+1/2, -y+1/2, x'
  37  '-z+1/2, x+1/2, -y'
  38  'z+1/2, y+1/2, x'
  39  '-z+1/2, -x+1/2, y'
  40  'z+1/2, -y+1/2, -x'
  41  'y+1/2, z+1/2, x'
  42  '-x+1/2, -z+1/2, y'
  43  '-y+1/2, z+1/2, -x'
  44  'x+1/2, -z+1/2, -y'
  45  '-y+1/2, -z+1/2, x'
  46  'x+1/2, z+1/2, y'
  47  'y+1/2, -z+1/2, -x'
  48  '-x+1/2, z+1/2, -y'
  49  'x+1/2, y, z+1/2'
  50  'y+1/2, -x, -z+1/2'
  51  '-x+1/2, -y, z+1/2'
  52  '-y+1/2, x, -z+1/2'
  53  'x+1/2, -y, -z+1/2'
  54  'y+1/2, x, z+1/2'
  55  '-x+1/2, y, -z+1/2'
  56  '-y+1/2, -x, z+1/2'
  57  'z+1/2, x, y+1/2'
  58  '-z+1/2, y, -x+1/2'
  59  'z+1/2, -x, -y+1/2'
  60  '-z+1/2, -y, x+1/2'
  61  '-z+1/2, x, -y+1/2'
  62  'z+1/2, y, x+1/2'
  63  '-z+1/2, -x, y+1/2'
  64  'z+1/2, -y, -x+1/2'
  65  'y+1/2, z, x+1/2'
  66  '-x+1/2, -z, y+1/2'
  67  '-y+1/2, z, -x+1/2'
  68  'x+1/2, -z, -y+1/2'
  69  '-y+1/2, -z, x+1/2'
  70  'x+1/2, z, y+1/2'
  71  'y+1/2, -z, -x+1/2'
  72  '-x+1/2, z, -y+1/2'
  73  'x, y+1/2, z+1/2'
  74  'y, -x+1/2, -z+1/2'
  75  '-x, -y+1/2, z+1/2'
  76  '-y, x+1/2, -z+1/2'
  77  'x, -y+1/2, -z+1/2'
  78  'y, x+1/2, z+1/2'
  79  '-x, y+1/2, -z+1/2'
  80  '-y, -x+1/2, z+1/2'
  81  'z, x+1/2, y+1/2'
  82  '-z, y+1/2, -x+1/2'
  83  'z, -x+1/2, -y+1/2'
  84  '-z, -y+1/2, x+1/2'
  85  '-z, x+1/2, -y+1/2'
  86  'z, y+1/2, x+1/2'
  87  '-z, -x+1/2, y+1/2'
  88  'z, -y+1/2, -x+1/2'
  89  'y, z+1/2, x+1/2'
  90  '-x, -z+1/2, y+1/2'
  91  '-y, z+1/2, -x+1/2'
  92  'x, -z+1/2, -y+1/2'
  93  '-y, -z+1/2, x+1/2'
  94  'x, z+1/2, y+1/2'
  95  'y, -z+1/2, -x+1/2'
  96  '-x, z+1/2, -y+1/2'
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  4  0.25  0.25  0.75  1.0
  Sc  Sc1  4  0.25  0.25  0.25  1.0
  Sb  Sb2  4  0.0  0.0  0.0  1.0

Y Sc Sb
YScSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to four equivalent Sb(1) atoms to form distorted YSb4 tetrahedra that share corners with four equivalent Sc(1)Sb4 tetrahedra, corners with twelve equivalent Y(1)Sb4 tetrahedra, and edges with six equivalent Sc(1)Sb4 tetrahedra. There are three shorter (3.02 Å) and one longer (3.04 Å) Y(1)-Sb(1) bond length. Sc(1) is bonded to four equivalent Sb(1) atoms to form distorted ScSb4 tetrahedra that share corners with four equivalent Y(1)Sb4 tetrahedra, corners with twelve equivalent Sc(1)Sb4 tetrahedra, and edges with six equivalent Y(1)Sb4 tetrahedra. There is one shorter (2.99 Å) and three longer (3.04 Å) Sc(1)-Sb(1) bond lengths. Sb(1) is bonded in a body-centered cubic geometry to four equivalent Y(1) and four equivalent Sc(1) atoms.