data_YScTiCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScTiCd
_chemical_formula_sum   'Y1 Sc1 Ti1 Cd1'
_cell_volume   92.62
_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  Y3  1  0.39  0.39  0.39  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.8  0.8  0.8  1.0
  Cd  Cd0  1  0.59  0.59  0.59  1.0

data_YScTiCd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YScTiCd
_chemical_formula_sum   'Y3 Sc3 Ti3 Cd3'
_cell_volume   277.86
_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  0.61  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Ti  Ti2  3  0.0  0.0  0.2  1.0
  Cd  Cd3  3  0.0  0.0  0.41  1.0

Y Sc Ti Cd
Y Sc Ti Cd 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - - o 1 3 - o - 1 3 o - - 2 3 o o o 
YScTiCd crystallizes in the trigonal R3m space group. Y(1) is bonded in a distorted single-bond geometry to three equivalent Sc(1), three equivalent Ti(1), and one Cd(1) atom. All Y(1)-Sc(1) bond lengths are 3.01 Å. All Y(1)-Ti(1) bond lengths are 3.08 Å. The Y(1)-Cd(1) bond length is 2.54 Å. Sc(1) is bonded in a 10-coordinate geometry to three equivalent Y(1), four equivalent Ti(1), and three equivalent Cd(1) atoms. There is one shorter (2.54 Å) and three longer (3.34 Å) Sc(1)-Ti(1) bond lengths. All Sc(1)-Cd(1) bond lengths are 3.08 Å. Ti(1) is bonded in a 11-coordinate geometry to three equivalent Y(1), four equivalent Sc(1), and four equivalent Cd(1) atoms. There is one shorter (2.54 Å) and three longer (3.34 Å) Ti(1)-Cd(1) bond lengths. Cd(1) is bonded in a 2-coordinate geometry to one Y(1), three equivalent Sc(1), and four equivalent Ti(1) atoms.