The material described by Zr5CoSb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Co(1) and five equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing ZrCo2Sb5 pentagonal bipyramids. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. Co(1) is bonded to six equivalent Zr(1) atoms to form face-sharing CoZr6 octahedra. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr5CoSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.788
_cell_length_b   8.624
_cell_length_c   8.624
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   372.795
_cell_formula_units_Z   2
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  0.750  0.747  0.747  1.0
  Zr  Zr1  1  0.250  0.253  0.253  1.0
  Zr  Zr2  1  0.750  1.000  0.253  1.0
  Zr  Zr3  1  0.250  1.000  0.747  1.0
  Zr  Zr4  1  0.750  0.253  0.000  1.0
  Zr  Zr5  1  0.250  0.747  0.000  1.0
  Zr  Zr6  1  0.000  0.667  0.333  1.0
  Zr  Zr7  1  0.000  0.333  0.667  1.0
  Zr  Zr8  1  0.500  0.333  0.667  1.0
  Zr  Zr9  1  0.500  0.667  0.333  1.0
  Co  Co10  1  1.000  0.000  0.000  1.0
  Co  Co11  1  0.500  0.000  0.000  1.0
  Sb  Sb12  1  0.750  0.391  0.391  1.0
  Sb  Sb13  1  0.250  0.609  0.609  1.0
  Sb  Sb14  1  0.750  0.000  0.609  1.0
  Sb  Sb15  1  0.250  0.000  0.391  1.0
  Sb  Sb16  1  0.750  0.609  1.000  1.0
  Sb  Sb17  1  0.250  0.391  1.000  1.0
[/CIF]
.
The material described by Zr5CoSb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Co(1) and five equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing ZrCo2Sb5 pentagonal bipyramids. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. Co(1) is bonded to six equivalent Zr(1) atoms to form face-sharing CoZr6 octahedra. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr5CoSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.788
_cell_length_b   8.624
_cell_length_c   8.624
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   372.795
_cell_formula_units_Z   2
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  0.750  0.747  0.747  1.0
  Zr  Zr1  1  0.250  0.253  0.253  1.0
  Zr  Zr2  1  0.750  1.000  0.253  1.0
  Zr  Zr3  1  0.250  1.000  0.747  1.0
  Zr  Zr4  1  0.750  0.253  0.000  1.0
  Zr  Zr5  1  0.250  0.747  0.000  1.0
  Zr  Zr6  1  0.000  0.667  0.333  1.0
  Zr  Zr7  1  0.000  0.333  0.667  1.0
  Zr  Zr8  1  0.500  0.333  0.667  1.0
  Zr  Zr9  1  0.500  0.667  0.333  1.0
  Co  Co10  1  1.000  0.000  0.000  1.0
  Co  Co11  1  0.500  0.000  0.000  1.0
  Sb  Sb12  1  0.750  0.391  0.391  1.0
  Sb  Sb13  1  0.250  0.609  0.609  1.0
  Sb  Sb14  1  0.750  0.000  0.609  1.0
  Sb  Sb15  1  0.250  0.000  0.391  1.0
  Sb  Sb16  1  0.750  0.609  1.000  1.0
  Sb  Sb17  1  0.250  0.391  1.000  1.0
[/CIF]
.