The compound described by Zr3CoSe6 crystallizes in the trigonal R-3 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with six equivalent Co(1)Se6 octahedra and edges with six equivalent Zr(2)Se6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Zr site, Zr(2) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with three equivalent Co(1)Se6 octahedra, edges with three equivalent Zr(1)Se6 octahedra, edges with three equivalent Zr(2)Se6 octahedra, and  a faceface with one Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 49°. Co(1) is bonded to six equivalent Se(1) atoms to form CoSe6 octahedra that share corners with six equivalent Zr(1)Se6 octahedra, corners with six equivalent Zr(2)Se6 octahedra, and faces with two equivalent Zr(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. Se(1) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Zr(2), and one Co(1) atom. is represented by the CIF card [CIF]
data_Zr3CoSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.155
_cell_length_b   7.155
_cell_length_c   7.155
_cell_angle_alpha   53.850
_cell_angle_beta   53.850
_cell_angle_gamma   53.850
_symmetry_Int_Tables_number   1
_cell_volume   221.754
_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  0.500  1.0
  Zr  Zr1  1  0.168  0.168  0.168  1.0
  Zr  Zr2  1  0.832  0.832  0.832  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.923  0.593  0.256  1.0
  Se  Se5  1  0.256  0.923  0.593  1.0
  Se  Se6  1  0.593  0.256  0.923  1.0
  Se  Se7  1  0.407  0.744  0.077  1.0
  Se  Se8  1  0.744  0.077  0.407  1.0
  Se  Se9  1  0.077  0.407  0.744  1.0
[/CIF]
.
The compound described by Zr3CoSe6 crystallizes in the trigonal R-3 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with six equivalent Co(1)Se6 octahedra and edges with six equivalent Zr(2)Se6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Zr site, Zr(2) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with three equivalent Co(1)Se6 octahedra, edges with three equivalent Zr(1)Se6 octahedra, edges with three equivalent Zr(2)Se6 octahedra, and  a faceface with one Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 49°. Co(1) is bonded to six equivalent Se(1) atoms to form CoSe6 octahedra that share corners with six equivalent Zr(1)Se6 octahedra, corners with six equivalent Zr(2)Se6 octahedra, and faces with two equivalent Zr(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. Se(1) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Zr(2), and one Co(1) atom. is represented by the CIF card [CIF]
data_Zr3CoSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.155
_cell_length_b   7.155
_cell_length_c   7.155
_cell_angle_alpha   53.850
_cell_angle_beta   53.850
_cell_angle_gamma   53.850
_symmetry_Int_Tables_number   1
_cell_volume   221.754
_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  0.500  1.0
  Zr  Zr1  1  0.168  0.168  0.168  1.0
  Zr  Zr2  1  0.832  0.832  0.832  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.923  0.593  0.256  1.0
  Se  Se5  1  0.256  0.923  0.593  1.0
  Se  Se6  1  0.593  0.256  0.923  1.0
  Se  Se7  1  0.407  0.744  0.077  1.0
  Se  Se8  1  0.744  0.077  0.407  1.0
  Se  Se9  1  0.077  0.407  0.744  1.0
[/CIF]
.