data_ZrCo2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2Sb
_chemical_formula_sum   'Zr1 Co2 Sb1'
_cell_volume   65.41
_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
  Zr  Zr3  1  0.2  0.2  0.2  1.0
  Co  Co0  1  0.6  0.6  0.6  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.8  0.8  0.8  1.0

data_ZrCo2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCo2Sb
_chemical_formula_sum   'Zr3 Co6 Sb3'
_cell_volume   196.22
_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
  Zr  Zr0  3  0.0  0.0  0.8  1.0
  Co  Co1  3  0.0  0.0  0.0  1.0
  Co  Co2  3  0.0  0.0  0.4  1.0
  Sb  Sb3  3  0.0  0.0  0.2  1.0

Zr Co Co Sb
ZrCo2Sb crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 1-coordinate geometry to one Co(2), three equivalent Co(1), and three equivalent Sb(1) atoms. The Zr(1)-Co(2) bond length is 2.19 Å. All Zr(1)-Co(1) bond lengths are 2.72 Å. All Zr(1)-Sb(1) bond lengths are 2.72 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Zr(1) and one Sb(1) atom to form distorted corner-sharing CoZr3Sb tetrahedra. The Co(1)-Sb(1) bond length is 2.19 Å. In the second Co site, Co(2) is bonded in a distorted linear geometry to one Zr(1) and one Sb(1) atom. The Co(2)-Sb(1) bond length is 2.25 Å. Sb(1) is bonded in a 5-coordinate geometry to three equivalent Zr(1), one Co(1), and one Co(2) atom.