The material described by Zr6CoI14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Co(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form a mixture of edge and corner-sharing ZrCoI5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Co(1), one I(5), two equivalent I(1), and two equivalent I(2) atoms. Co(1) is bonded in an octahedral geometry to two equivalent Zr(2) and four equivalent Zr(1) atoms. There are five inequivalent I sites. In the first I site, I(2) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom. In the second I site, I(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(1) atoms. In the third I site, I(4) is bonded in a distorted L-shaped geometry to two equivalent Zr(1) atoms. In the fourth I site, I(5) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Zr(1) atoms. In the fifth I site, I(1) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6CoI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.052
_cell_length_b   11.052
_cell_length_c   13.353
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.804
_symmetry_Int_Tables_number   1
_cell_volume   1625.312
_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  0.955  0.177  0.113  1.0
  Zr  Zr1  1  0.045  0.823  0.887  1.0
  Zr  Zr2  1  0.545  0.323  0.613  1.0
  Zr  Zr3  1  0.677  0.455  0.387  1.0
  Zr  Zr4  1  0.455  0.677  0.387  1.0
  Zr  Zr5  1  0.323  0.545  0.613  1.0
  Zr  Zr6  1  0.823  0.045  0.887  1.0
  Zr  Zr7  1  0.177  0.955  0.113  1.0
  Zr  Zr8  1  0.362  0.362  0.399  1.0
  Zr  Zr9  1  0.638  0.638  0.601  1.0
  Zr  Zr10  1  0.138  0.138  0.899  1.0
  Zr  Zr11  1  0.862  0.862  0.101  1.0
  Co  Co12  1  0.000  0.000  0.000  1.0
  Co  Co13  1  0.500  0.500  0.500  1.0
  I  I14  1  0.286  0.535  0.255  1.0
  I  I15  1  0.714  0.465  0.745  1.0
  I  I16  1  0.214  0.965  0.755  1.0
  I  I17  1  0.035  0.786  0.245  1.0
  I  I18  1  0.786  0.035  0.245  1.0
  I  I19  1  0.965  0.214  0.755  1.0
  I  I20  1  0.465  0.714  0.745  1.0
  I  I21  1  0.535  0.286  0.255  1.0
  I  I22  1  0.114  0.360  0.009  1.0
  I  I23  1  0.886  0.640  0.991  1.0
  I  I24  1  0.386  0.140  0.509  1.0
  I  I25  1  0.860  0.614  0.491  1.0
  I  I26  1  0.614  0.860  0.491  1.0
  I  I27  1  0.140  0.386  0.509  1.0
  I  I28  1  0.640  0.886  0.991  1.0
  I  I29  1  0.360  0.114  0.009  1.0
  I  I30  1  0.897  0.397  0.250  1.0
  I  I31  1  0.103  0.603  0.750  1.0
  I  I32  1  0.603  0.103  0.750  1.0
  I  I33  1  0.397  0.897  0.250  1.0
  I  I34  1  0.750  0.250  0.000  1.0
  I  I35  1  0.250  0.750  0.000  1.0
  I  I36  1  0.750  0.250  0.500  1.0
  I  I37  1  0.250  0.750  0.500  1.0
  I  I38  1  0.151  0.151  0.262  1.0
  I  I39  1  0.849  0.849  0.738  1.0
  I  I40  1  0.349  0.349  0.762  1.0
  I  I41  1  0.651  0.651  0.238  1.0
[/CIF]
.
The material described by Zr6CoI14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Co(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form a mixture of edge and corner-sharing ZrCoI5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Co(1), one I(5), two equivalent I(1), and two equivalent I(2) atoms. Co(1) is bonded in an octahedral geometry to two equivalent Zr(2) and four equivalent Zr(1) atoms. There are five inequivalent I sites. In the first I site, I(2) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom. In the second I site, I(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(1) atoms. In the third I site, I(4) is bonded in a distorted L-shaped geometry to two equivalent Zr(1) atoms. In the fourth I site, I(5) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Zr(1) atoms. In the fifth I site, I(1) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6CoI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.052
_cell_length_b   11.052
_cell_length_c   13.353
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.804
_symmetry_Int_Tables_number   1
_cell_volume   1625.312
_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  0.955  0.177  0.113  1.0
  Zr  Zr1  1  0.045  0.823  0.887  1.0
  Zr  Zr2  1  0.545  0.323  0.613  1.0
  Zr  Zr3  1  0.677  0.455  0.387  1.0
  Zr  Zr4  1  0.455  0.677  0.387  1.0
  Zr  Zr5  1  0.323  0.545  0.613  1.0
  Zr  Zr6  1  0.823  0.045  0.887  1.0
  Zr  Zr7  1  0.177  0.955  0.113  1.0
  Zr  Zr8  1  0.362  0.362  0.399  1.0
  Zr  Zr9  1  0.638  0.638  0.601  1.0
  Zr  Zr10  1  0.138  0.138  0.899  1.0
  Zr  Zr11  1  0.862  0.862  0.101  1.0
  Co  Co12  1  0.000  0.000  0.000  1.0
  Co  Co13  1  0.500  0.500  0.500  1.0
  I  I14  1  0.286  0.535  0.255  1.0
  I  I15  1  0.714  0.465  0.745  1.0
  I  I16  1  0.214  0.965  0.755  1.0
  I  I17  1  0.035  0.786  0.245  1.0
  I  I18  1  0.786  0.035  0.245  1.0
  I  I19  1  0.965  0.214  0.755  1.0
  I  I20  1  0.465  0.714  0.745  1.0
  I  I21  1  0.535  0.286  0.255  1.0
  I  I22  1  0.114  0.360  0.009  1.0
  I  I23  1  0.886  0.640  0.991  1.0
  I  I24  1  0.386  0.140  0.509  1.0
  I  I25  1  0.860  0.614  0.491  1.0
  I  I26  1  0.614  0.860  0.491  1.0
  I  I27  1  0.140  0.386  0.509  1.0
  I  I28  1  0.640  0.886  0.991  1.0
  I  I29  1  0.360  0.114  0.009  1.0
  I  I30  1  0.897  0.397  0.250  1.0
  I  I31  1  0.103  0.603  0.750  1.0
  I  I32  1  0.603  0.103  0.750  1.0
  I  I33  1  0.397  0.897  0.250  1.0
  I  I34  1  0.750  0.250  0.000  1.0
  I  I35  1  0.250  0.750  0.000  1.0
  I  I36  1  0.750  0.250  0.500  1.0
  I  I37  1  0.250  0.750  0.500  1.0
  I  I38  1  0.151  0.151  0.262  1.0
  I  I39  1  0.849  0.849  0.738  1.0
  I  I40  1  0.349  0.349  0.762  1.0
  I  I41  1  0.651  0.651  0.238  1.0
[/CIF]
.