The material described by Cs2Zr7I18C crystallizes in the trigonal R-3 space group. Cs(1) is bonded to three equivalent I(1), three equivalent I(3), and six equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with three equivalent Zr(2)I6 octahedra and edges with three equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. 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), two equivalent I(2), and two equivalent I(3) atoms. In the second Zr site, Zr(2) is bonded to six equivalent I(1) atoms to form ZrI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra. C(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are three inequivalent I sites. In the first I site, I(2) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Zr(1) atoms. In the second I site, I(3) is bonded in a 3-coordinate geometry to one Cs(1) and two equivalent Zr(1) atoms. In the third I site, I(1) is bonded in a 3-coordinate geometry to one Cs(1), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_Cs2Zr7CI18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.773
_cell_length_b   11.773
_cell_length_c   11.773
_cell_angle_alpha   55.542
_cell_angle_beta   55.542
_cell_angle_gamma   55.542
_symmetry_Int_Tables_number   1
_cell_volume   1034.466
_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
  Cs  Cs0  1  0.775  0.775  0.775  1.0
  Cs  Cs1  1  0.225  0.225  0.225  1.0
  Zr  Zr2  1  0.144  0.912  0.812  1.0
  Zr  Zr3  1  0.856  0.088  0.188  1.0
  Zr  Zr4  1  0.088  0.188  0.856  1.0
  Zr  Zr5  1  0.188  0.856  0.088  1.0
  Zr  Zr6  1  0.912  0.812  0.144  1.0
  Zr  Zr7  1  0.812  0.144  0.912  1.0
  Zr  Zr8  1  0.500  0.500  0.500  1.0
  C  C9  1  0.000  0.000  0.000  1.0
  I  I10  1  0.215  0.476  0.643  1.0
  I  I11  1  0.785  0.524  0.357  1.0
  I  I12  1  0.345  0.056  0.931  1.0
  I  I13  1  0.655  0.944  0.069  1.0
  I  I14  1  0.931  0.345  0.056  1.0
  I  I15  1  0.713  0.872  0.415  1.0
  I  I16  1  0.357  0.785  0.524  1.0
  I  I17  1  0.585  0.287  0.128  1.0
  I  I18  1  0.287  0.128  0.585  1.0
  I  I19  1  0.128  0.585  0.287  1.0
  I  I20  1  0.944  0.069  0.655  1.0
  I  I21  1  0.415  0.713  0.872  1.0
  I  I22  1  0.872  0.415  0.713  1.0
  I  I23  1  0.069  0.655  0.944  1.0
  I  I24  1  0.476  0.643  0.215  1.0
  I  I25  1  0.643  0.215  0.476  1.0
  I  I26  1  0.524  0.357  0.785  1.0
  I  I27  1  0.056  0.931  0.345  1.0
[/CIF]
.
The material described by Cs2Zr7I18C crystallizes in the trigonal R-3 space group. Cs(1) is bonded to three equivalent I(1), three equivalent I(3), and six equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with three equivalent Zr(2)I6 octahedra and edges with three equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. 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), two equivalent I(2), and two equivalent I(3) atoms. In the second Zr site, Zr(2) is bonded to six equivalent I(1) atoms to form ZrI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra. C(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are three inequivalent I sites. In the first I site, I(2) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Zr(1) atoms. In the second I site, I(3) is bonded in a 3-coordinate geometry to one Cs(1) and two equivalent Zr(1) atoms. In the third I site, I(1) is bonded in a 3-coordinate geometry to one Cs(1), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_Cs2Zr7CI18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.773
_cell_length_b   11.773
_cell_length_c   11.773
_cell_angle_alpha   55.542
_cell_angle_beta   55.542
_cell_angle_gamma   55.542
_symmetry_Int_Tables_number   1
_cell_volume   1034.466
_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
  Cs  Cs0  1  0.775  0.775  0.775  1.0
  Cs  Cs1  1  0.225  0.225  0.225  1.0
  Zr  Zr2  1  0.144  0.912  0.812  1.0
  Zr  Zr3  1  0.856  0.088  0.188  1.0
  Zr  Zr4  1  0.088  0.188  0.856  1.0
  Zr  Zr5  1  0.188  0.856  0.088  1.0
  Zr  Zr6  1  0.912  0.812  0.144  1.0
  Zr  Zr7  1  0.812  0.144  0.912  1.0
  Zr  Zr8  1  0.500  0.500  0.500  1.0
  C  C9  1  0.000  0.000  0.000  1.0
  I  I10  1  0.215  0.476  0.643  1.0
  I  I11  1  0.785  0.524  0.357  1.0
  I  I12  1  0.345  0.056  0.931  1.0
  I  I13  1  0.655  0.944  0.069  1.0
  I  I14  1  0.931  0.345  0.056  1.0
  I  I15  1  0.713  0.872  0.415  1.0
  I  I16  1  0.357  0.785  0.524  1.0
  I  I17  1  0.585  0.287  0.128  1.0
  I  I18  1  0.287  0.128  0.585  1.0
  I  I19  1  0.128  0.585  0.287  1.0
  I  I20  1  0.944  0.069  0.655  1.0
  I  I21  1  0.415  0.713  0.872  1.0
  I  I22  1  0.872  0.415  0.713  1.0
  I  I23  1  0.069  0.655  0.944  1.0
  I  I24  1  0.476  0.643  0.215  1.0
  I  I25  1  0.643  0.215  0.476  1.0
  I  I26  1  0.524  0.357  0.785  1.0
  I  I27  1  0.056  0.931  0.345  1.0
[/CIF]
.