The structure described by CsZr6BI14 crystallizes in the orthorhombic Cmce space group. Cs(1) is bonded to two equivalent I(4), two equivalent I(5), four equivalent I(1), and four equivalent I(3) atoms to form CsI12 cuboctahedra that share corners with eight equivalent Zr(2)BI5 octahedra and edges with four equivalent Zr(2)BI5 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one B(1), one I(4), two equivalent I(1), and two equivalent I(3) atoms. In the second Zr site, Zr(2) is bonded to one B(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form distorted ZrBI5 octahedra that share corners with two equivalent Cs(1)I12 cuboctahedra, corners with two equivalent Zr(2)BI5 octahedra,  an edgeedge with one Cs(1)I12 cuboctahedra, and edges with two equivalent Zr(2)BI5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. B(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 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 distorted bent 150 degrees geometry to two equivalent Zr(2) atoms. In the third I site, I(3) is bonded in a 2-coordinate geometry to one Cs(1), one Zr(1), and one Zr(2) atom. 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 3-coordinate geometry to one Cs(1) and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_CsZr6BI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.021
_cell_length_b   11.021
_cell_length_c   13.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.671
_symmetry_Int_Tables_number   1
_cell_volume   1601.133
_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  0.869  0.869  0.597  1.0
  Zr  Zr3  1  0.369  0.369  0.903  1.0
  Zr  Zr4  1  0.543  0.332  0.108  1.0
  Zr  Zr5  1  0.131  0.131  0.403  1.0
  Zr  Zr6  1  0.957  0.168  0.608  1.0
  Zr  Zr7  1  0.668  0.457  0.892  1.0
  Zr  Zr8  1  0.457  0.668  0.892  1.0
  Zr  Zr9  1  0.168  0.957  0.608  1.0
  Zr  Zr10  1  0.043  0.832  0.392  1.0
  Zr  Zr11  1  0.631  0.631  0.097  1.0
  Zr  Zr12  1  0.332  0.543  0.108  1.0
  Zr  Zr13  1  0.832  0.043  0.392  1.0
  B  B14  1  0.500  0.500  0.000  1.0
  B  B15  1  0.000  0.000  0.500  1.0
  I  I16  1  0.711  0.464  0.247  1.0
  I  I17  1  0.289  0.536  0.753  1.0
  I  I18  1  0.396  0.896  0.750  1.0
  I  I19  1  0.111  0.360  0.507  1.0
  I  I20  1  0.346  0.346  0.257  1.0
  I  I21  1  0.389  0.140  0.007  1.0
  I  I22  1  0.154  0.154  0.757  1.0
  I  I23  1  0.249  0.751  0.500  1.0
  I  I24  1  0.654  0.654  0.743  1.0
  I  I25  1  0.640  0.889  0.493  1.0
  I  I26  1  0.751  0.249  0.500  1.0
  I  I27  1  0.789  0.036  0.747  1.0
  I  I28  1  0.860  0.611  0.993  1.0
  I  I29  1  0.604  0.104  0.250  1.0
  I  I30  1  0.464  0.711  0.247  1.0
  I  I31  1  0.251  0.749  0.000  1.0
  I  I32  1  0.896  0.396  0.750  1.0
  I  I33  1  0.611  0.860  0.993  1.0
  I  I34  1  0.536  0.289  0.753  1.0
  I  I35  1  0.360  0.111  0.507  1.0
  I  I36  1  0.749  0.251  0.000  1.0
  I  I37  1  0.036  0.789  0.747  1.0
  I  I38  1  0.889  0.640  0.493  1.0
  I  I39  1  0.964  0.211  0.253  1.0
  I  I40  1  0.846  0.846  0.243  1.0
  I  I41  1  0.211  0.964  0.253  1.0
  I  I42  1  0.140  0.389  0.007  1.0
  I  I43  1  0.104  0.604  0.250  1.0
[/CIF]
.
The structure described by CsZr6BI14 crystallizes in the orthorhombic Cmce space group. Cs(1) is bonded to two equivalent I(4), two equivalent I(5), four equivalent I(1), and four equivalent I(3) atoms to form CsI12 cuboctahedra that share corners with eight equivalent Zr(2)BI5 octahedra and edges with four equivalent Zr(2)BI5 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one B(1), one I(4), two equivalent I(1), and two equivalent I(3) atoms. In the second Zr site, Zr(2) is bonded to one B(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form distorted ZrBI5 octahedra that share corners with two equivalent Cs(1)I12 cuboctahedra, corners with two equivalent Zr(2)BI5 octahedra,  an edgeedge with one Cs(1)I12 cuboctahedra, and edges with two equivalent Zr(2)BI5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. B(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 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 distorted bent 150 degrees geometry to two equivalent Zr(2) atoms. In the third I site, I(3) is bonded in a 2-coordinate geometry to one Cs(1), one Zr(1), and one Zr(2) atom. 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 3-coordinate geometry to one Cs(1) and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_CsZr6BI14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.021
_cell_length_b   11.021
_cell_length_c   13.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.671
_symmetry_Int_Tables_number   1
_cell_volume   1601.133
_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  0.869  0.869  0.597  1.0
  Zr  Zr3  1  0.369  0.369  0.903  1.0
  Zr  Zr4  1  0.543  0.332  0.108  1.0
  Zr  Zr5  1  0.131  0.131  0.403  1.0
  Zr  Zr6  1  0.957  0.168  0.608  1.0
  Zr  Zr7  1  0.668  0.457  0.892  1.0
  Zr  Zr8  1  0.457  0.668  0.892  1.0
  Zr  Zr9  1  0.168  0.957  0.608  1.0
  Zr  Zr10  1  0.043  0.832  0.392  1.0
  Zr  Zr11  1  0.631  0.631  0.097  1.0
  Zr  Zr12  1  0.332  0.543  0.108  1.0
  Zr  Zr13  1  0.832  0.043  0.392  1.0
  B  B14  1  0.500  0.500  0.000  1.0
  B  B15  1  0.000  0.000  0.500  1.0
  I  I16  1  0.711  0.464  0.247  1.0
  I  I17  1  0.289  0.536  0.753  1.0
  I  I18  1  0.396  0.896  0.750  1.0
  I  I19  1  0.111  0.360  0.507  1.0
  I  I20  1  0.346  0.346  0.257  1.0
  I  I21  1  0.389  0.140  0.007  1.0
  I  I22  1  0.154  0.154  0.757  1.0
  I  I23  1  0.249  0.751  0.500  1.0
  I  I24  1  0.654  0.654  0.743  1.0
  I  I25  1  0.640  0.889  0.493  1.0
  I  I26  1  0.751  0.249  0.500  1.0
  I  I27  1  0.789  0.036  0.747  1.0
  I  I28  1  0.860  0.611  0.993  1.0
  I  I29  1  0.604  0.104  0.250  1.0
  I  I30  1  0.464  0.711  0.247  1.0
  I  I31  1  0.251  0.749  0.000  1.0
  I  I32  1  0.896  0.396  0.750  1.0
  I  I33  1  0.611  0.860  0.993  1.0
  I  I34  1  0.536  0.289  0.753  1.0
  I  I35  1  0.360  0.111  0.507  1.0
  I  I36  1  0.749  0.251  0.000  1.0
  I  I37  1  0.036  0.789  0.747  1.0
  I  I38  1  0.889  0.640  0.493  1.0
  I  I39  1  0.964  0.211  0.253  1.0
  I  I40  1  0.846  0.846  0.243  1.0
  I  I41  1  0.211  0.964  0.253  1.0
  I  I42  1  0.140  0.389  0.007  1.0
  I  I43  1  0.104  0.604  0.250  1.0
[/CIF]
.