The material structure described by Zr6GeI14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Ge(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 ZrGeI5 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the second Zr site, Zr(2) is bonded to one Ge(1), one I(5), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of distorted edge and corner-sharing ZrGeI5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Ge(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 an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the second I site, I(3) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the third I site, I(4) is bonded in an 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 CIF file [CIF]
data_Zr6GeI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.965
_cell_length_b   10.965
_cell_length_c   13.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.940
_symmetry_Int_Tables_number   1
_cell_volume   1585.240
_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  0.182  0.953  0.116  1.0
  Zr  Zr1  1  0.818  0.047  0.884  1.0
  Zr  Zr2  1  0.318  0.547  0.616  1.0
  Zr  Zr3  1  0.453  0.682  0.384  1.0
  Zr  Zr4  1  0.682  0.453  0.384  1.0
  Zr  Zr5  1  0.547  0.318  0.616  1.0
  Zr  Zr6  1  0.047  0.818  0.884  1.0
  Zr  Zr7  1  0.953  0.182  0.116  1.0
  Zr  Zr8  1  0.355  0.355  0.394  1.0
  Zr  Zr9  1  0.645  0.645  0.606  1.0
  Zr  Zr10  1  0.145  0.145  0.894  1.0
  Zr  Zr11  1  0.855  0.855  0.106  1.0
  Ge  Ge12  1  0.000  0.000  0.000  1.0
  Ge  Ge13  1  0.500  0.500  0.500  1.0
  I  I14  1  0.536  0.284  0.252  1.0
  I  I15  1  0.464  0.716  0.748  1.0
  I  I16  1  0.964  0.216  0.752  1.0
  I  I17  1  0.784  0.036  0.248  1.0
  I  I18  1  0.036  0.784  0.248  1.0
  I  I19  1  0.216  0.964  0.752  1.0
  I  I20  1  0.716  0.464  0.748  1.0
  I  I21  1  0.284  0.536  0.252  1.0
  I  I22  1  0.366  0.117  0.009  1.0
  I  I23  1  0.634  0.883  0.991  1.0
  I  I24  1  0.134  0.383  0.509  1.0
  I  I25  1  0.617  0.866  0.491  1.0
  I  I26  1  0.866  0.617  0.491  1.0
  I  I27  1  0.383  0.134  0.509  1.0
  I  I28  1  0.883  0.634  0.991  1.0
  I  I29  1  0.117  0.366  0.009  1.0
  I  I30  1  0.402  0.902  0.250  1.0
  I  I31  1  0.598  0.098  0.750  1.0
  I  I32  1  0.098  0.598  0.750  1.0
  I  I33  1  0.902  0.402  0.250  1.0
  I  I34  1  0.251  0.749  0.000  1.0
  I  I35  1  0.749  0.251  0.000  1.0
  I  I36  1  0.249  0.751  0.500  1.0
  I  I37  1  0.751  0.249  0.500  1.0
  I  I38  1  0.153  0.153  0.265  1.0
  I  I39  1  0.847  0.847  0.735  1.0
  I  I40  1  0.347  0.347  0.765  1.0
  I  I41  1  0.653  0.653  0.235  1.0
[/CIF]
.
The material structure described by Zr6GeI14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Ge(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 ZrGeI5 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the second Zr site, Zr(2) is bonded to one Ge(1), one I(5), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of distorted edge and corner-sharing ZrGeI5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Ge(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 an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the second I site, I(3) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the third I site, I(4) is bonded in an 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 CIF file [CIF]
data_Zr6GeI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.965
_cell_length_b   10.965
_cell_length_c   13.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.940
_symmetry_Int_Tables_number   1
_cell_volume   1585.240
_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  0.182  0.953  0.116  1.0
  Zr  Zr1  1  0.818  0.047  0.884  1.0
  Zr  Zr2  1  0.318  0.547  0.616  1.0
  Zr  Zr3  1  0.453  0.682  0.384  1.0
  Zr  Zr4  1  0.682  0.453  0.384  1.0
  Zr  Zr5  1  0.547  0.318  0.616  1.0
  Zr  Zr6  1  0.047  0.818  0.884  1.0
  Zr  Zr7  1  0.953  0.182  0.116  1.0
  Zr  Zr8  1  0.355  0.355  0.394  1.0
  Zr  Zr9  1  0.645  0.645  0.606  1.0
  Zr  Zr10  1  0.145  0.145  0.894  1.0
  Zr  Zr11  1  0.855  0.855  0.106  1.0
  Ge  Ge12  1  0.000  0.000  0.000  1.0
  Ge  Ge13  1  0.500  0.500  0.500  1.0
  I  I14  1  0.536  0.284  0.252  1.0
  I  I15  1  0.464  0.716  0.748  1.0
  I  I16  1  0.964  0.216  0.752  1.0
  I  I17  1  0.784  0.036  0.248  1.0
  I  I18  1  0.036  0.784  0.248  1.0
  I  I19  1  0.216  0.964  0.752  1.0
  I  I20  1  0.716  0.464  0.748  1.0
  I  I21  1  0.284  0.536  0.252  1.0
  I  I22  1  0.366  0.117  0.009  1.0
  I  I23  1  0.634  0.883  0.991  1.0
  I  I24  1  0.134  0.383  0.509  1.0
  I  I25  1  0.617  0.866  0.491  1.0
  I  I26  1  0.866  0.617  0.491  1.0
  I  I27  1  0.383  0.134  0.509  1.0
  I  I28  1  0.883  0.634  0.991  1.0
  I  I29  1  0.117  0.366  0.009  1.0
  I  I30  1  0.402  0.902  0.250  1.0
  I  I31  1  0.598  0.098  0.750  1.0
  I  I32  1  0.098  0.598  0.750  1.0
  I  I33  1  0.902  0.402  0.250  1.0
  I  I34  1  0.251  0.749  0.000  1.0
  I  I35  1  0.749  0.251  0.000  1.0
  I  I36  1  0.249  0.751  0.500  1.0
  I  I37  1  0.751  0.249  0.500  1.0
  I  I38  1  0.153  0.153  0.265  1.0
  I  I39  1  0.847  0.847  0.735  1.0
  I  I40  1  0.347  0.347  0.765  1.0
  I  I41  1  0.653  0.653  0.235  1.0
[/CIF]
.