data_ZrZn2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn2Sb
_chemical_formula_sum   'Zr1 Zn2 Sb1'
_cell_volume   82.0
_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  0.45  0.45  0.45  1.0
  Zn  Zn1  1  0.72  0.72  0.72  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.17  0.17  0.17  1.0

data_ZrZn2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrZn2Sb
_chemical_formula_sum   'Zr3 Zn6 Sb3'
_cell_volume   246.01
_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  0.55  1.0
  Zn  Zn1  3  0.0  0.0  0.0  1.0
  Zn  Zn2  3  0.0  0.0  0.28  1.0
  Sb  Sb3  3  0.0  0.0  0.83  1.0

Zr Zn Zn Sb
ZrZn2Sb crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 11-coordinate geometry to three equivalent Zn(2), four equivalent Zn(1), and four equivalent Sb(1) atoms. All Zr(1)-Zn(2) bond lengths are 3.13 Å. There are three shorter (2.90 Å) and one longer (3.30 Å) Zr(1)-Zn(1) bond length. There are three shorter (2.90 Å) and one longer (3.30 Å) Zr(1)-Sb(1) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), three equivalent Zn(2), and three equivalent Sb(1) atoms. All Zn(1)-Zn(2) bond lengths are 2.90 Å. All Zn(1)-Sb(1) bond lengths are 3.13 Å. In the second Zn site, Zn(2) is bonded in a single-bond geometry to three equivalent Zr(1), three equivalent Zn(1), and one Sb(1) atom. The Zn(2)-Sb(1) bond length is 2.06 Å. Sb(1) is bonded in a distorted single-bond geometry to four equivalent Zr(1), one Zn(2), and three equivalent Zn(1) atoms.