data_YSbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSbTe
_chemical_formula_sum   'Y1 Sb1 Te1'
_cell_volume   99.87
_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  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.52  0.52  0.52  1.0
  Te  Te1  1  0.84  0.84  0.84  1.0

data_YSbTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YSbTe
_chemical_formula_sum   'Y3 Sb3 Te3'
_cell_volume   299.61
_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  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.48  1.0
  Te  Te2  3  0.0  0.0  0.16  1.0

Y Sb Te
Y Sb Te 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 1 2 - o o 1 2 o - o 1 2 o o - 
YSbTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to six equivalent Sb(1) and one Te(1) atom. There are three shorter (3.52 Å) and three longer (3.86 Å) Y(1)-Sb(1) bond lengths. The Y(1)-Te(1) bond length is 2.03 Å. Sb(1) is bonded in a 9-coordinate geometry to six equivalent Y(1) and three equivalent Te(1) atoms. All Sb(1)-Te(1) bond lengths are 3.01 Å. Te(1) is bonded in a single-bond geometry to one Y(1) and three equivalent Sb(1) atoms.