The crystal structure described by Zr2(CuSb)3 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4mm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Cu(1), four equivalent Sb(1), and four equivalent Sb(2) atoms to form a mixture of corner and face-sharing ZrCu4Sb8 cuboctahedra. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to four equivalent Cu(1), four equivalent Cu(2), and four equivalent Sb(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Cu(2), and two equivalent Sb(2) atoms. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Cu(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Zr(1) and four equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Zr2(CuSb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.270
_cell_length_b   4.270
_cell_length_c   8.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.391
_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  Zr0  1  0.500  0.500  0.741  1.0
  Zr  Zr1  1  0.000  0.000  0.270  1.0
  Cu  Cu2  1  0.500  0.000  0.480  1.0
  Cu  Cu3  1  0.000  0.500  0.480  1.0
  Cu  Cu4  1  0.500  0.500  0.332  1.0
  Sb  Sb5  1  0.500  0.000  0.018  1.0
  Sb  Sb6  1  0.000  0.500  0.018  1.0
  Sb  Sb7  1  0.000  0.000  0.662  1.0
[/CIF]
.
The crystal structure described by Zr2(CuSb)3 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4mm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Cu(1), four equivalent Sb(1), and four equivalent Sb(2) atoms to form a mixture of corner and face-sharing ZrCu4Sb8 cuboctahedra. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to four equivalent Cu(1), four equivalent Cu(2), and four equivalent Sb(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Cu(2), and two equivalent Sb(2) atoms. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Cu(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Zr(1) and four equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Zr2(CuSb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.270
_cell_length_b   4.270
_cell_length_c   8.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.391
_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  Zr0  1  0.500  0.500  0.741  1.0
  Zr  Zr1  1  0.000  0.000  0.270  1.0
  Cu  Cu2  1  0.500  0.000  0.480  1.0
  Cu  Cu3  1  0.000  0.500  0.480  1.0
  Cu  Cu4  1  0.500  0.500  0.332  1.0
  Sb  Sb5  1  0.500  0.000  0.018  1.0
  Sb  Sb6  1  0.000  0.500  0.018  1.0
  Sb  Sb7  1  0.000  0.000  0.662  1.0
[/CIF]
.