data_YCrSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCrSb
_chemical_formula_sum   'Y1 Cr1 Sb1'
_cell_volume   79.93
_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  0.71  0.71  0.71  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.42  0.42  0.42  1.0

data_YCrSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YCrSb
_chemical_formula_sum   'Y3 Cr3 Sb3'
_cell_volume   239.8
_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  0.29  1.0
  Cr  Cr1  3  0.0  0.0  1.0  1.0
  Sb  Sb2  3  0.0  0.0  0.58  1.0

Y Cr Sb
Y Cr Sb 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - o o 1 2 o - o 1 2 o o - 
YCrSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to four equivalent Cr(1) and four equivalent Sb(1) atoms to form distorted YCr4Sb4 hexagonal bipyramids that share corners with six equivalent Cr(1)Y4Sb3 hexagonal pyramids, corners with six equivalent Sb(1)Y4Cr3 hexagonal pyramids, edges with twelve equivalent Y(1)Cr4Sb4 hexagonal bipyramids, edges with three equivalent Cr(1)Y4Sb3 hexagonal pyramids, and edges with three equivalent Sb(1)Y4Cr3 hexagonal pyramids. There are three shorter (2.84 Å) and one longer (3.44 Å) Y(1)-Cr(1) bond length. There are three shorter (2.84 Å) and one longer (3.44 Å) Y(1)-Sb(1) bond length. Cr(1) is bonded to four equivalent Y(1) and three equivalent Sb(1) atoms to form distorted CrY4Sb3 hexagonal pyramids that share corners with six equivalent Y(1)Cr4Sb4 hexagonal bipyramids, corners with four equivalent Sb(1)Y4Cr3 hexagonal pyramids, corners with six equivalent Cr(1)Y4Sb3 hexagonal pyramids, edges with three equivalent Y(1)Cr4Sb4 hexagonal bipyramids, edges with six equivalent Cr(1)Y4Sb3 hexagonal pyramids, and edges with six equivalent Sb(1)Y4Cr3 hexagonal pyramids. All Cr(1)-Sb(1) bond lengths are 2.97 Å. Sb(1) is bonded to four equivalent Y(1) and three equivalent Cr(1) atoms to form distorted SbY4Cr3 hexagonal pyramids that share corners with six equivalent Y(1)Cr4Sb4 hexagonal bipyramids, corners with four equivalent Cr(1)Y4Sb3 hexagonal pyramids, corners with six equivalent Sb(1)Y4Cr3 hexagonal pyramids, edges with three equivalent Y(1)Cr4Sb4 hexagonal bipyramids, edges with six equivalent Cr(1)Y4Sb3 hexagonal pyramids, and edges with six equivalent Sb(1)Y4Cr3 hexagonal pyramids.