data_Y2FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2FeSb
_chemical_formula_sum   'Y2 Fe1 Sb1'
_cell_volume   85.38
_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  0.49  0.49  0.49  1.0
  Y  Y3  1  0.75  0.75  0.75  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.24  0.24  0.24  1.0

data_Y2FeSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y2FeSb
_chemical_formula_sum   'Y6 Fe3 Sb3'
_cell_volume   256.15
_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  0.25  1.0
  Y  Y1  3  0.0  0.0  0.51  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Sb  Sb3  3  0.0  0.0  0.76  1.0

Y Y Fe Sb
Y2FeSb crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to four equivalent Sb(1) atoms to form distorted YSb4 tetrahedra that share corners with twelve equivalent Y(2)Fe4Sb6 tetrahedra, corners with twelve equivalent Y(1)Sb4 tetrahedra, and faces with four equivalent Y(2)Fe4Sb6 tetrahedra. There are three shorter (3.02 Å) and one longer (3.06 Å) Y(1)-Sb(1) bond length. In the second Y site, Y(2) is bonded to four equivalent Fe(1) and six equivalent Sb(1) atoms to form distorted YFe4Sb6 tetrahedra that share corners with six equivalent Y(2)Fe4Sb6 tetrahedra, corners with twelve equivalent Y(1)Sb4 tetrahedra, faces with four equivalent Y(1)Sb4 tetrahedra, and faces with twelve equivalent Y(2)Fe4Sb6 tetrahedra. There are three shorter (3.02 Å) and one longer (3.06 Å) Y(2)-Fe(1) bond length. There are three shorter (3.46 Å) and three longer (3.53 Å) Y(2)-Sb(1) bond lengths. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Y(2) and four equivalent Sb(1) atoms. There is one shorter (2.94 Å) and three longer (3.06 Å) Fe(1)-Sb(1) bond lengths. Sb(1) is bonded in a 14-coordinate geometry to four equivalent Y(1), six equivalent Y(2), and four equivalent Fe(1) atoms.