data_YNbSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNbSb2
_chemical_formula_sum   'Y1 Nb1 Sb2'
_cell_volume   96.36
_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  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.46  0.46  0.46  1.0
  Sb  Sb1  1  0.82  0.82  0.82  1.0
  Sb  Sb2  1  0.64  0.64  0.64  1.0

data_YNbSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YNbSb2
_chemical_formula_sum   'Y3 Nb3 Sb6'
_cell_volume   289.09
_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
  Nb  Nb1  3  0.0  0.0  0.54  1.0
  Sb  Sb2  3  0.0  0.0  0.18  1.0
  Sb  Sb3  3  0.0  0.0  0.36  1.0

Y Nb Sb Sb
Y Nb Sb Sb 0 2 - - - 1 3 o o o 2 3 o o o 
YNbSb2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 1-coordinate geometry to one Sb(1) and three equivalent Sb(2) atoms. The Y(1)-Sb(1) bond length is 2.28 Å. All Y(1)-Sb(2) bond lengths are 2.99 Å. Nb(1) is bonded in a 1-coordinate geometry to one Sb(2) atom. The Nb(1)-Sb(2) bond length is 2.28 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to one Y(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 2.28 Å. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to three equivalent Y(1), one Nb(1), and one Sb(1) atom.