data_YSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23
_cell_length_b   9.23
_cell_length_c   9.23
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSb4
_chemical_formula_sum   'Y4 Sb16'
_cell_volume   604.36
_cell_formula_units_Z   4
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  Y16  1  0.91  0.91  0.91  1.0
  Y  Y17  1  0.59  0.41  0.41  1.0
  Y  Y18  1  0.41  0.59  0.41  1.0
  Y  Y19  1  0.41  0.41  0.59  1.0
  Sb  Sb0  1  0.74  0.74  0.74  1.0
  Sb  Sb1  1  0.42  0.58  0.58  1.0
  Sb  Sb2  1  0.58  0.42  0.58  1.0
  Sb  Sb3  1  0.58  0.58  0.42  1.0
  Sb  Sb4  1  0.0  0.0  0.07  1.0
  Sb  Sb5  1  0.0  0.0  0.58  1.0
  Sb  Sb6  1  0.0  0.07  0.0  1.0
  Sb  Sb7  1  0.0  0.58  0.0  1.0
  Sb  Sb8  1  0.07  0.0  0.0  1.0
  Sb  Sb9  1  0.58  0.0  0.0  1.0
  Sb  Sb10  1  0.33  0.0  0.66  1.0
  Sb  Sb11  1  0.0  0.33  0.66  1.0
  Sb  Sb12  1  0.0  0.66  0.33  1.0
  Sb  Sb13  1  0.33  0.66  0.0  1.0
  Sb  Sb14  1  0.66  0.33  0.0  1.0
  Sb  Sb15  1  0.66  0.0  0.33  1.0

data_YSb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.06
_cell_length_b   15.06
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YSb4
_chemical_formula_sum   'Y12 Sb48'
_cell_volume   1813.09
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.12  0.06  0.47  1.0
  Y  Y1  3  0.0  0.0  0.91  1.0
  Sb  Sb2  18  0.0  0.34  0.66  1.0
  Sb  Sb3  9  0.05  0.02  0.02  1.0
  Sb  Sb4  9  0.05  0.53  0.53  1.0
  Sb  Sb5  9  0.05  0.95  0.53  1.0
  Sb  Sb6  3  0.0  0.0  0.74  1.0

Y Y Y Y Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb
YSb4 crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 4-coordinate geometry to one Sb(1), three equivalent Sb(3), and three equivalent Sb(4) atoms. The Y(1)-Sb(1) bond length is 1.57 Å. All Y(1)-Sb(3) bond lengths are 1.21 Å. All Y(1)-Sb(4) bond lengths are 3.70 Å. In the second Y site, Y(2) is bonded in a water-like geometry to two equivalent Sb(2) and two equivalent Sb(5) atoms. Both Y(2)-Sb(2) bond lengths are 1.57 Å. Both Y(2)-Sb(5) bond lengths are 3.96 Å. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a single-bond geometry to one Y(1) atom. In the second Sb site, Sb(2) is bonded in a bent 120 degrees geometry to two equivalent Y(2) atoms. In the third Sb site, Sb(3) is bonded in a distorted single-bond geometry to one Y(1) atom. In the fourth Sb site, Sb(4) is bonded in a 5-coordinate geometry to one Y(1) and four equivalent Sb(5) atoms. There are two shorter (2.85 Å) and two longer (3.20 Å) Sb(4)-Sb(5) bond lengths. In the fifth Sb site, Sb(5) is bonded in a 5-coordinate geometry to one Y(2), two equivalent Sb(4), and two equivalent Sb(5) atoms. Both Sb(5)-Sb(5) bond lengths are 3.08 Å.