The structure described by Zr6I12C crystallizes in the trigonal R-3 space group. Zr(1) is bonded in a 6-coordinate geometry to one C(1), two equivalent I(1), and three equivalent I(2) atoms. C(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are two inequivalent I sites. In the first I site, I(2) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms. In the second I site, I(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr6CI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.221
_cell_length_b   9.223
_cell_length_c   9.221
_cell_angle_alpha   106.942
_cell_angle_beta   106.944
_cell_angle_gamma   106.941
_symmetry_Int_Tables_number   1
_cell_volume   654.087
_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  0.914  0.974  0.734  1.0
  Zr  Zr1  1  0.734  0.914  0.974  1.0
  Zr  Zr2  1  0.974  0.734  0.914  1.0
  Zr  Zr3  1  0.086  0.025  0.266  1.0
  Zr  Zr4  1  0.266  0.086  0.026  1.0
  Zr  Zr5  1  0.026  0.266  0.086  1.0
  C  C6  1  1.000  1.000  0.000  1.0
  I  I7  1  0.441  0.142  0.368  1.0
  I  I8  1  0.142  0.368  0.441  1.0
  I  I9  1  0.632  0.559  0.858  1.0
  I  I10  1  0.559  0.858  0.632  1.0
  I  I11  1  0.858  0.632  0.559  1.0
  I  I12  1  0.368  0.441  0.142  1.0
  I  I13  1  0.774  0.922  0.308  1.0
  I  I14  1  0.308  0.774  0.922  1.0
  I  I15  1  0.922  0.308  0.774  1.0
  I  I16  1  0.226  0.078  0.692  1.0
  I  I17  1  0.692  0.226  0.078  1.0
  I  I18  1  0.078  0.692  0.226  1.0
[/CIF]
.
The structure described by Zr6I12C crystallizes in the trigonal R-3 space group. Zr(1) is bonded in a 6-coordinate geometry to one C(1), two equivalent I(1), and three equivalent I(2) atoms. C(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are two inequivalent I sites. In the first I site, I(2) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms. In the second I site, I(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr6CI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.221
_cell_length_b   9.223
_cell_length_c   9.221
_cell_angle_alpha   106.942
_cell_angle_beta   106.944
_cell_angle_gamma   106.941
_symmetry_Int_Tables_number   1
_cell_volume   654.087
_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  0.914  0.974  0.734  1.0
  Zr  Zr1  1  0.734  0.914  0.974  1.0
  Zr  Zr2  1  0.974  0.734  0.914  1.0
  Zr  Zr3  1  0.086  0.025  0.266  1.0
  Zr  Zr4  1  0.266  0.086  0.026  1.0
  Zr  Zr5  1  0.026  0.266  0.086  1.0
  C  C6  1  1.000  1.000  0.000  1.0
  I  I7  1  0.441  0.142  0.368  1.0
  I  I8  1  0.142  0.368  0.441  1.0
  I  I9  1  0.632  0.559  0.858  1.0
  I  I10  1  0.559  0.858  0.632  1.0
  I  I11  1  0.858  0.632  0.559  1.0
  I  I12  1  0.368  0.441  0.142  1.0
  I  I13  1  0.774  0.922  0.308  1.0
  I  I14  1  0.308  0.774  0.922  1.0
  I  I15  1  0.922  0.308  0.774  1.0
  I  I16  1  0.226  0.078  0.692  1.0
  I  I17  1  0.692  0.226  0.078  1.0
  I  I18  1  0.078  0.692  0.226  1.0
[/CIF]
.