data_YCoSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCoSb4
_chemical_formula_sum   'Y1 Co1 Sb4'
_cell_volume   161.22
_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  Y5  1  0.48  0.48  0.48  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.41  0.41  0.23  1.0
  Sb  Sb2  1  0.41  0.23  0.41  1.0
  Sb  Sb3  1  0.23  0.41  0.41  1.0
  Sb  Sb4  1  0.23  0.23  0.23  1.0

data_YCoSb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   14.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YCoSb4
_chemical_formula_sum   'Y3 Co3 Sb12'
_cell_volume   483.66
_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  0.52  1.0
  Co  Co1  3  0.0  0.0  0.0  1.0
  Sb  Sb2  9  0.12  0.06  0.65  1.0
  Sb  Sb3  3  0.0  0.0  0.77  1.0

Y Co Sb Sb Sb Sb
YCoSb4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 6-coordinate geometry to three equivalent Sb(1) and three equivalent Sb(2) atoms. All Y(1)-Sb(1) bond lengths are 2.05 Å. All Y(1)-Sb(2) bond lengths are 3.75 Å. Co(1) is bonded to one Sb(2) and six equivalent Sb(1) atoms to form distorted corner-sharing CoSb7 hexagonal pyramids. The Co(1)-Sb(2) bond length is 3.46 Å. All Co(1)-Sb(1) bond lengths are 3.27 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 7-coordinate geometry to three equivalent Y(1), one Co(1), and three equivalent Sb(1) atoms. All Sb(2)-Sb(1) bond lengths are 1.87 Å. In the second Sb site, Sb(1) is bonded in a 2-coordinate geometry to one Y(1), two equivalent Co(1), one Sb(2), and two equivalent Sb(1) atoms. Both Sb(1)-Sb(1) bond lengths are 1.08 Å.