The structure described by U3ZrSb5 crystallizes in the trigonal P-31m space group. U(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), two equivalent Sb(2), and five equivalent Sb(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Sb(3) atoms to form face-sharing ZrSb6 octahedra. In the second Zr site, Zr(2) is bonded to six equivalent Sb(3) atoms to form face-sharing ZrSb6 octahedra. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded to five equivalent U(1), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner, edge, and face-sharing SbZr2U5 pentagonal bipyramids. is represented by the CIF card [CIF]
data_ZrU3Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.343
_cell_length_b   9.343
_cell_length_c   6.275
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   474.336
_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  1.000  0.000  0.000  1.0
  Zr  Zr1  1  1.000  0.000  0.500  1.0
  U  U2  1  0.386  1.000  0.746  1.0
  U  U3  1  0.386  0.386  0.254  1.0
  U  U4  1  0.000  0.614  0.254  1.0
  U  U5  1  1.000  0.386  0.746  1.0
  U  U6  1  0.614  0.614  0.746  1.0
  U  U7  1  0.614  0.000  0.254  1.0
  Sb  Sb8  1  0.667  0.333  0.500  1.0
  Sb  Sb9  1  0.333  0.667  0.000  1.0
  Sb  Sb10  1  0.732  0.000  0.750  1.0
  Sb  Sb11  1  0.732  0.732  0.250  1.0
  Sb  Sb12  1  0.333  0.667  0.500  1.0
  Sb  Sb13  1  0.667  0.333  0.000  1.0
  Sb  Sb14  1  0.268  0.000  0.250  1.0
  Sb  Sb15  1  0.268  0.268  0.750  1.0
  Sb  Sb16  1  0.000  0.732  0.750  1.0
  Sb  Sb17  1  0.000  0.268  0.250  1.0
[/CIF]
.
The structure described by U3ZrSb5 crystallizes in the trigonal P-31m space group. U(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), two equivalent Sb(2), and five equivalent Sb(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Sb(3) atoms to form face-sharing ZrSb6 octahedra. In the second Zr site, Zr(2) is bonded to six equivalent Sb(3) atoms to form face-sharing ZrSb6 octahedra. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded to five equivalent U(1), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner, edge, and face-sharing SbZr2U5 pentagonal bipyramids. is represented by the CIF card [CIF]
data_ZrU3Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.343
_cell_length_b   9.343
_cell_length_c   6.275
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   474.336
_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  1.000  0.000  0.000  1.0
  Zr  Zr1  1  1.000  0.000  0.500  1.0
  U  U2  1  0.386  1.000  0.746  1.0
  U  U3  1  0.386  0.386  0.254  1.0
  U  U4  1  0.000  0.614  0.254  1.0
  U  U5  1  1.000  0.386  0.746  1.0
  U  U6  1  0.614  0.614  0.746  1.0
  U  U7  1  0.614  0.000  0.254  1.0
  Sb  Sb8  1  0.667  0.333  0.500  1.0
  Sb  Sb9  1  0.333  0.667  0.000  1.0
  Sb  Sb10  1  0.732  0.000  0.750  1.0
  Sb  Sb11  1  0.732  0.732  0.250  1.0
  Sb  Sb12  1  0.333  0.667  0.500  1.0
  Sb  Sb13  1  0.667  0.333  0.000  1.0
  Sb  Sb14  1  0.268  0.000  0.250  1.0
  Sb  Sb15  1  0.268  0.268  0.750  1.0
  Sb  Sb16  1  0.000  0.732  0.750  1.0
  Sb  Sb17  1  0.000  0.268  0.250  1.0
[/CIF]
.