data_ZrCu4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu4Sb
_chemical_formula_sum   'Zr1 Cu4 Sb1'
_cell_volume   92.86
_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  Zr5  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.5  0.5  0.69  1.0
  Cu  Cu1  1  0.5  0.69  0.5  1.0
  Cu  Cu2  1  0.69  0.5  0.5  1.0
  Cu  Cu3  1  0.69  0.69  0.69  1.0
  Sb  Sb4  1  0.39  0.39  0.39  1.0

data_ZrCu4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCu4Sb
_chemical_formula_sum   'Zr3 Cu12 Sb3'
_cell_volume   278.57
_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  0.0  1.0
  Cu  Cu1  9  0.06  0.13  0.44  1.0
  Cu  Cu2  3  0.0  0.0  0.31  1.0
  Sb  Sb3  3  0.0  0.0  0.61  1.0

Zr Cu Cu Cu Cu Sb
Zr Cu Cu Cu Cu Sb 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - - o 0 3 - o - 0 2 - - o 0 2 o - - 0 1 - o - 0 1 o - - 0 5 - o o 0 5 o - o 0 5 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
ZrCu4Sb crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 12-coordinate geometry to three equivalent Cu(2), six equivalent Cu(1), and three equivalent Sb(1) atoms. All Zr(1)-Cu(2) bond lengths are 2.95 Å. All Zr(1)-Cu(1) bond lengths are 3.00 Å. All Zr(1)-Sb(1) bond lengths are 3.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1), one Cu(2), two equivalent Cu(1), and two equivalent Sb(1) atoms. The Cu(1)-Cu(2) bond length is 1.72 Å. Both Cu(1)-Cu(1) bond lengths are 0.99 Å. There is one shorter (2.20 Å) and one longer (3.11 Å) Cu(1)-Sb(1) bond length. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Cu(1), and three equivalent Sb(1) atoms. All Cu(2)-Sb(1) bond lengths are 2.96 Å. Sb(1) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Cu(2), and six equivalent Cu(1) atoms.