The material described by CsZr6I14C crystallizes in the orthorhombic Cmce space group. Cs(1) is bonded in a distorted cuboctahedral geometry to two equivalent I(3), two equivalent I(5), four equivalent I(1), and four equivalent I(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one C(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one C(1), two equivalent I(1), and two equivalent I(2) atoms. C(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(1) is bonded in a 3-coordinate geometry to one Cs(1), one Zr(1), and one Zr(2) atom. In the second I site, I(2) is bonded in a 2-coordinate geometry to one Cs(1), one Zr(1), and one Zr(2) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Cs(1) and two equivalent Zr(1) atoms. In the fourth I site, I(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one Cs(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsZr6CI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.040
_cell_length_b   11.040
_cell_length_c   13.221
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.908
_symmetry_Int_Tables_number   1
_cell_volume   1607.666
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.457  0.664  0.894  1.0
  Zr  Zr3  1  0.043  0.836  0.394  1.0
  Zr  Zr4  1  0.664  0.457  0.894  1.0
  Zr  Zr5  1  0.626  0.626  0.093  1.0
  Zr  Zr6  1  0.836  0.043  0.394  1.0
  Zr  Zr7  1  0.874  0.874  0.593  1.0
  Zr  Zr8  1  0.543  0.336  0.106  1.0
  Zr  Zr9  1  0.126  0.126  0.407  1.0
  Zr  Zr10  1  0.336  0.543  0.106  1.0
  Zr  Zr11  1  0.164  0.957  0.606  1.0
  Zr  Zr12  1  0.957  0.164  0.606  1.0
  Zr  Zr13  1  0.374  0.374  0.907  1.0
  C  C14  1  0.500  0.500  0.000  1.0
  C  C15  1  0.000  0.000  0.500  1.0
  I  I16  1  0.711  0.465  0.246  1.0
  I  I17  1  0.109  0.357  0.507  1.0
  I  I18  1  0.965  0.211  0.254  1.0
  I  I19  1  0.391  0.143  0.007  1.0
  I  I20  1  0.643  0.891  0.493  1.0
  I  I21  1  0.289  0.535  0.754  1.0
  I  I22  1  0.465  0.711  0.246  1.0
  I  I23  1  0.789  0.035  0.746  1.0
  I  I24  1  0.349  0.349  0.257  1.0
  I  I25  1  0.151  0.151  0.757  1.0
  I  I26  1  0.535  0.289  0.754  1.0
  I  I27  1  0.035  0.789  0.746  1.0
  I  I28  1  0.606  0.106  0.250  1.0
  I  I29  1  0.106  0.606  0.250  1.0
  I  I30  1  0.749  0.251  0.000  1.0
  I  I31  1  0.751  0.249  0.500  1.0
  I  I32  1  0.651  0.651  0.743  1.0
  I  I33  1  0.849  0.849  0.243  1.0
  I  I34  1  0.394  0.894  0.750  1.0
  I  I35  1  0.891  0.643  0.493  1.0
  I  I36  1  0.609  0.857  0.993  1.0
  I  I37  1  0.143  0.391  0.007  1.0
  I  I38  1  0.211  0.965  0.254  1.0
  I  I39  1  0.894  0.394  0.750  1.0
  I  I40  1  0.251  0.749  0.000  1.0
  I  I41  1  0.857  0.609  0.993  1.0
  I  I42  1  0.249  0.751  0.500  1.0
  I  I43  1  0.357  0.109  0.507  1.0
[/CIF]
.
The material described by CsZr6I14C crystallizes in the orthorhombic Cmce space group. Cs(1) is bonded in a distorted cuboctahedral geometry to two equivalent I(3), two equivalent I(5), four equivalent I(1), and four equivalent I(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one C(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one C(1), two equivalent I(1), and two equivalent I(2) atoms. C(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(1) is bonded in a 3-coordinate geometry to one Cs(1), one Zr(1), and one Zr(2) atom. In the second I site, I(2) is bonded in a 2-coordinate geometry to one Cs(1), one Zr(1), and one Zr(2) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Cs(1) and two equivalent Zr(1) atoms. In the fourth I site, I(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one Cs(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsZr6CI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.040
_cell_length_b   11.040
_cell_length_c   13.221
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.908
_symmetry_Int_Tables_number   1
_cell_volume   1607.666
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.457  0.664  0.894  1.0
  Zr  Zr3  1  0.043  0.836  0.394  1.0
  Zr  Zr4  1  0.664  0.457  0.894  1.0
  Zr  Zr5  1  0.626  0.626  0.093  1.0
  Zr  Zr6  1  0.836  0.043  0.394  1.0
  Zr  Zr7  1  0.874  0.874  0.593  1.0
  Zr  Zr8  1  0.543  0.336  0.106  1.0
  Zr  Zr9  1  0.126  0.126  0.407  1.0
  Zr  Zr10  1  0.336  0.543  0.106  1.0
  Zr  Zr11  1  0.164  0.957  0.606  1.0
  Zr  Zr12  1  0.957  0.164  0.606  1.0
  Zr  Zr13  1  0.374  0.374  0.907  1.0
  C  C14  1  0.500  0.500  0.000  1.0
  C  C15  1  0.000  0.000  0.500  1.0
  I  I16  1  0.711  0.465  0.246  1.0
  I  I17  1  0.109  0.357  0.507  1.0
  I  I18  1  0.965  0.211  0.254  1.0
  I  I19  1  0.391  0.143  0.007  1.0
  I  I20  1  0.643  0.891  0.493  1.0
  I  I21  1  0.289  0.535  0.754  1.0
  I  I22  1  0.465  0.711  0.246  1.0
  I  I23  1  0.789  0.035  0.746  1.0
  I  I24  1  0.349  0.349  0.257  1.0
  I  I25  1  0.151  0.151  0.757  1.0
  I  I26  1  0.535  0.289  0.754  1.0
  I  I27  1  0.035  0.789  0.746  1.0
  I  I28  1  0.606  0.106  0.250  1.0
  I  I29  1  0.106  0.606  0.250  1.0
  I  I30  1  0.749  0.251  0.000  1.0
  I  I31  1  0.751  0.249  0.500  1.0
  I  I32  1  0.651  0.651  0.743  1.0
  I  I33  1  0.849  0.849  0.243  1.0
  I  I34  1  0.394  0.894  0.750  1.0
  I  I35  1  0.891  0.643  0.493  1.0
  I  I36  1  0.609  0.857  0.993  1.0
  I  I37  1  0.143  0.391  0.007  1.0
  I  I38  1  0.211  0.965  0.254  1.0
  I  I39  1  0.894  0.394  0.750  1.0
  I  I40  1  0.251  0.749  0.000  1.0
  I  I41  1  0.857  0.609  0.993  1.0
  I  I42  1  0.249  0.751  0.500  1.0
  I  I43  1  0.357  0.109  0.507  1.0
[/CIF]
.