The compound described by CsZr6MnI14 crystallizes in the orthorhombic Cmce space group. Cs(1) is bonded to two equivalent I(3), two equivalent I(4), four equivalent I(1), and four equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with eight equivalent Zr(2)MnI5 octahedra and edges with four equivalent Zr(2)MnI5 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Mn(1), one I(4), two equivalent I(1), and two equivalent I(2) atoms. In the second Zr site, Zr(2) is bonded to one Mn(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form ZrMnI5 octahedra that share corners with two equivalent Cs(1)I12 cuboctahedra, corners with two equivalent Zr(2)MnI5 octahedra,  an edgeedge with one Cs(1)I12 cuboctahedra, and edges with two equivalent Zr(2)MnI5 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. Mn(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 2-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 3-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(2) atoms. In the fourth I site, I(4) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Zr(1), and two equivalent Zr(2) atoms. In the fifth I site, I(5) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsZr6MnI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.141
_cell_length_b   11.141
_cell_length_c   13.416
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.211
_symmetry_Int_Tables_number   1
_cell_volume   1658.375
_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  0.864  0.864  0.601  1.0
  Zr  Zr3  1  0.457  0.675  0.889  1.0
  Zr  Zr4  1  0.825  0.043  0.389  1.0
  Zr  Zr5  1  0.675  0.457  0.889  1.0
  Zr  Zr6  1  0.364  0.364  0.899  1.0
  Zr  Zr7  1  0.175  0.957  0.611  1.0
  Zr  Zr8  1  0.636  0.636  0.101  1.0
  Zr  Zr9  1  0.136  0.136  0.399  1.0
  Zr  Zr10  1  0.543  0.325  0.111  1.0
  Zr  Zr11  1  0.325  0.543  0.111  1.0
  Zr  Zr12  1  0.957  0.175  0.611  1.0
  Zr  Zr13  1  0.043  0.825  0.389  1.0
  Mn  Mn14  1  0.500  0.500  0.000  1.0
  Mn  Mn15  1  0.000  0.000  0.500  1.0
  I  I16  1  0.386  0.138  0.006  1.0
  I  I17  1  0.362  0.114  0.506  1.0
  I  I18  1  0.964  0.210  0.252  1.0
  I  I19  1  0.251  0.749  0.000  1.0
  I  I20  1  0.157  0.157  0.757  1.0
  I  I21  1  0.862  0.614  0.994  1.0
  I  I22  1  0.464  0.710  0.248  1.0
  I  I23  1  0.790  0.036  0.748  1.0
  I  I24  1  0.103  0.603  0.250  1.0
  I  I25  1  0.886  0.638  0.494  1.0
  I  I26  1  0.751  0.249  0.500  1.0
  I  I27  1  0.638  0.886  0.494  1.0
  I  I28  1  0.657  0.657  0.743  1.0
  I  I29  1  0.210  0.964  0.252  1.0
  I  I30  1  0.843  0.843  0.243  1.0
  I  I31  1  0.343  0.343  0.257  1.0
  I  I32  1  0.397  0.897  0.750  1.0
  I  I33  1  0.138  0.386  0.006  1.0
  I  I34  1  0.710  0.464  0.248  1.0
  I  I35  1  0.603  0.103  0.250  1.0
  I  I36  1  0.749  0.251  0.000  1.0
  I  I37  1  0.249  0.751  0.500  1.0
  I  I38  1  0.614  0.862  0.994  1.0
  I  I39  1  0.290  0.536  0.752  1.0
  I  I40  1  0.897  0.397  0.750  1.0
  I  I41  1  0.036  0.790  0.748  1.0
  I  I42  1  0.536  0.290  0.752  1.0
  I  I43  1  0.114  0.362  0.506  1.0
[/CIF]
.
The compound described by CsZr6MnI14 crystallizes in the orthorhombic Cmce space group. Cs(1) is bonded to two equivalent I(3), two equivalent I(4), four equivalent I(1), and four equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with eight equivalent Zr(2)MnI5 octahedra and edges with four equivalent Zr(2)MnI5 octahedra. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Mn(1), one I(4), two equivalent I(1), and two equivalent I(2) atoms. In the second Zr site, Zr(2) is bonded to one Mn(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form ZrMnI5 octahedra that share corners with two equivalent Cs(1)I12 cuboctahedra, corners with two equivalent Zr(2)MnI5 octahedra,  an edgeedge with one Cs(1)I12 cuboctahedra, and edges with two equivalent Zr(2)MnI5 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. Mn(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 2-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 3-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(2) atoms. In the fourth I site, I(4) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Zr(1), and two equivalent Zr(2) atoms. In the fifth I site, I(5) is bonded in a bent 150 degrees geometry to two equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsZr6MnI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.141
_cell_length_b   11.141
_cell_length_c   13.416
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.211
_symmetry_Int_Tables_number   1
_cell_volume   1658.375
_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  0.864  0.864  0.601  1.0
  Zr  Zr3  1  0.457  0.675  0.889  1.0
  Zr  Zr4  1  0.825  0.043  0.389  1.0
  Zr  Zr5  1  0.675  0.457  0.889  1.0
  Zr  Zr6  1  0.364  0.364  0.899  1.0
  Zr  Zr7  1  0.175  0.957  0.611  1.0
  Zr  Zr8  1  0.636  0.636  0.101  1.0
  Zr  Zr9  1  0.136  0.136  0.399  1.0
  Zr  Zr10  1  0.543  0.325  0.111  1.0
  Zr  Zr11  1  0.325  0.543  0.111  1.0
  Zr  Zr12  1  0.957  0.175  0.611  1.0
  Zr  Zr13  1  0.043  0.825  0.389  1.0
  Mn  Mn14  1  0.500  0.500  0.000  1.0
  Mn  Mn15  1  0.000  0.000  0.500  1.0
  I  I16  1  0.386  0.138  0.006  1.0
  I  I17  1  0.362  0.114  0.506  1.0
  I  I18  1  0.964  0.210  0.252  1.0
  I  I19  1  0.251  0.749  0.000  1.0
  I  I20  1  0.157  0.157  0.757  1.0
  I  I21  1  0.862  0.614  0.994  1.0
  I  I22  1  0.464  0.710  0.248  1.0
  I  I23  1  0.790  0.036  0.748  1.0
  I  I24  1  0.103  0.603  0.250  1.0
  I  I25  1  0.886  0.638  0.494  1.0
  I  I26  1  0.751  0.249  0.500  1.0
  I  I27  1  0.638  0.886  0.494  1.0
  I  I28  1  0.657  0.657  0.743  1.0
  I  I29  1  0.210  0.964  0.252  1.0
  I  I30  1  0.843  0.843  0.243  1.0
  I  I31  1  0.343  0.343  0.257  1.0
  I  I32  1  0.397  0.897  0.750  1.0
  I  I33  1  0.138  0.386  0.006  1.0
  I  I34  1  0.710  0.464  0.248  1.0
  I  I35  1  0.603  0.103  0.250  1.0
  I  I36  1  0.749  0.251  0.000  1.0
  I  I37  1  0.249  0.751  0.500  1.0
  I  I38  1  0.614  0.862  0.994  1.0
  I  I39  1  0.290  0.536  0.752  1.0
  I  I40  1  0.897  0.397  0.750  1.0
  I  I41  1  0.036  0.790  0.748  1.0
  I  I42  1  0.536  0.290  0.752  1.0
  I  I43  1  0.114  0.362  0.506  1.0
[/CIF]
.