# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_structure
_database_code_depnum_ccdc_archive 'CCDC 1454066'
_audit_update_record             
;
2016-02-17 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_structure           
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Structure refined by Rietvel methods based on powder diffraction data.
;
_vrf_ATOM007_structure           
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure refined by the Rietveld method. Anisotropy meaningless.
;
_vrf_GEOM001_structure           
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM003_structure           
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM006_structure           
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM007_structure           
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_PLAT029_structure           
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.000 Note
RESPONSE: Structure refined by the Rietveld method.
;
_vrf_PLAT183_structure           
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do !
RESPONSE: Structure determined from powder X-ray diffraction data, cell not determined separately.
;
_vrf_PLAT184_structure           
;
PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do !
RESPONSE: Structure determined from powder X-ray diffraction data, cell not determined separately.
;
_vrf_PLAT185_structure           
;
PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do !
RESPONSE: Structure determined from powder X-ray diffraction data, cell not determined separately.
;
_vrf_PLAT197_structure           
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from powder X-ray diffraction data, cell not determined separately.
;
_vrf_PLAT306_structure           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Og2 Check
RESPONSE: Structure refined by Rietveld methods using powder X-ray diffraction data, determination of H atoms impossible.
;
_vrf_PLAT306_structure_2         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Og3 Check
RESPONSE: Structure refined by Rietveld methods using powder X-ray diffraction data, determination of H atoms impossible.
;
_vrf_PLAT306_structure_3         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Og4 Check
RESPONSE: Structure refined by Rietveld methods using powder X-ray diffraction data, determination of H atoms impossible.
;
_vrf_PLAT306_structure_4         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Og6 Check
RESPONSE: Structure refined by Rietveld methods using powder X-ray diffraction data, determination of H atoms impossible.
;
_vrf_PLAT306_structure_5         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Og7 Check
RESPONSE: Structure refined by Rietveld methods using powder X-ray diffraction data, determination of H atoms impossible.
;
_vrf_PLAT161_structure           
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C13 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_2         
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C15 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_3         
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C17 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_4         
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C19 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_5         
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C21 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_6         
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C23 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_7         
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C25 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_8         
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C27 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_9         
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C14 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_10        
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C16 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_11        
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C18 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_12        
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C20 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_13        
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C22 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_14        
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C24 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_15        
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C26 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT161_structure_16        
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C28 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure           
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C13 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_2         
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C15 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_3         
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C17 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_4         
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C19 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_5         
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C21 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_6         
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C23 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_7         
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C25 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_8         
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C27 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_9         
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C14 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_10        
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C16 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_11        
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C18 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_12        
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C20 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_13        
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C22 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_14        
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C24 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_15        
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C26 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT162_structure_16        
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C28 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure           
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C13 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_2         
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C15 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_3         
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C17 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_4         
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C19 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_5         
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C21 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_6         
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C23 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_7         
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C25 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_8         
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C27 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_9         
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C14 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_10        
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C16 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_11        
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C18 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_12        
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C20 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_13        
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C22 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_14        
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C24 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_15        
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C26 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT163_structure_16        
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C28 Check
RESPONSE: No esds given since fragment was refined as rigid body.
;
_vrf_PLAT202_structure           
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          6 Check
RESPONSE: Oxygen atoms represent water molecules.
;
_vrf_PLAT601_structure           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         50 Ang3
RESPONSE: Structure is a hydrate form of a porous compound.
;

# Added during the CSD deposition process: Wednesday 17th of February 2016 11:13:01 AM
# end Validation Reply Form

_chemical_formula_sum            ' C16 Al2 O15.86 '
_chemical_formula_weight         499.94
_cell_length_a                   21.2928(4)
_cell_length_b                   21.2928(4)
_cell_length_c                   10.7304(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4865.0(2)
_cell_formula_units_Z            8
_symmetry_cell_setting           tetragonal
_symmetry_int_tables_number      80
_symmetry_space_group_name_H-M   'I 41'
_symmetry_space_group_name_Hall  I_4bw

loop_
_symmetry_equiv_pos_as_xyz
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z-1/4'
'x, y, z'
'-x, -y, z'
'-y+1/2, x, z-1/4'
'y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Al ? 1.200
O ? 1.200
C ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Al1 Al 0.2554(3) 0.3138(3) 0.2443(8) 1.000 8 b ? d ? 1.04(11)
Al2 Al 0.7543(3) 0.1802(3) 0.7433(9) 1.000 8 b ? d ? 1.04(11)
O11 O 0.2487(5) 0.2594(4) 0.3805(14) 1.000 8 b ? d ? 1.04(11)
O12 O 0.7416(4) 0.2456(4) 0.6248(14) 1.000 8 b ? d ? 1.04(11)
C13 C 0.5578 0.2688 0.2051 1.000 8 b ? d ? 1.04(11)
C15 C 0.4452 0.2730 0.0707 1.000 8 b ? d ? 1.04(11)
C17 C 0.6164 0.2752 0.2756 1.000 8 b ? d ? 1.04(11)
C19 C 0.5582 0.2778 0.0745 1.000 8 b ? d ? 1.04(11)
C21 C 0.5007 0.2602 0.2677 1.000 8 b ? d ? 1.04(11)
C23 C 0.3840 0.2652 0.2678 1.000 8 b ? d ? 1.04(11)
C25 C 0.4442 0.2639 0.2013 1.000 8 b ? d ? 1.04(11)
C27 C 0.5021 0.2797 0.0078 1.000 8 b ? d ? 1.04(11)
O4 O 0.6575(3) 0.3109(4) 0.235(1) 1.000 8 b ? d ? 1.04(11)
O5 O 0.3430(3) 0.2991(4) 0.2213(15) 1.000 8 b ? d ? 1.04(11)
O7 O 0.3769(5) 0.2362(4) 0.3695(9) 1.000 8 b ? d ? 1.04(11)
O9 O 0.6152(4) 0.2383(4) 0.3643(8) 1.000 8 b ? d ? 1.04(11)
C14 C 0.4436 0.1676 0.7586 1.000 8 b ? d ? 1.04(11)
C16 C 0.5605 0.1251 0.8453 1.000 8 b ? d ? 1.04(11)
C18 C 0.3812 0.1859 0.7103 1.000 8 b ? d ? 1.04(11)
C20 C 0.4476 0.1244 0.8585 1.000 8 b ? d ? 1.04(11)
C22 C 0.4992 0.1900 0.7030 1.000 8 b ? d ? 1.04(11)
C24 C 0.6169 0.1874 0.6826 1.000 8 b ? d ? 1.04(11)
C26 C 0.5580 0.1683 0.7452 1.000 8 b ? d ? 1.04(11)
C28 C 0.5057 0.1036 0.9015 1.000 8 b ? d ? 1.04(11)
O3 O 0.3315(3) 0.1682(5) 0.7590(13) 1.000 8 b ? d ? 1.04(11)
O6 O 0.6647(3) 0.1704(4) 0.7499(9) 1.000 8 b ? d ? 1.04(11)
O8 O 0.6151(5) 0.2335(3) 0.6149(8) 1.000 8 b ? d ? 1.04(11)
O10 O 0.3795(5) 0.2227(4) 0.6157(9) 1.000 8 b ? d ? 1.04(11)
Og1 O 0.5000 0.0000 1.3511(57) 0.209(31) 4 a ? d ? 1.04(11)
Og2 O 0.8388(8) 0.6521(7) 0.6071(21) 1.000(23) 8 b ? d ? 1.04(11)
Og3 O 0.5002(6) 0.4320(5) 0.3165(14) 1.000(27) 8 b ? d ? 1.04(11)
Og4 O 0.3409(8) 0.6754(8) 0.8033(18) 1.000(23) 8 b ? d ? 1.04(11)
Og5 O 0.4404(7) 0.4261(9) 0.8881(22) 0.759(19) 8 b ? d ? 1.04(11)
Og6 O 0.3744(8) 0.4458(8) 0.1907(20) 1.000(25) 8 b ? d ? 1.04(11)
Og7 O 0.4300(7) 0.5731(8) 0.9043(17) 1.000(24) 8 b ? d ? 1.04(11)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_chemical_name_systematic        'CAU-10-H Hydrated'
_exptl_crystal_colour            white
_refine_special_details          'Rietveld refinement from PXRD data.'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_structure
_database_code_depnum_ccdc_archive 'CCDC 1454067'
_audit_update_record             
;
2016-02-17 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_structure           
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Structure refined by Rietveld methods based on powder diffraction data.
;
_vrf_ATOM007_structure           
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure refined by the Rietveld method, anisotropy meaningless.
;
_vrf_GEOM001_structure           
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM003_structure           
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM006_structure           
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM007_structure           
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_PLAT029_structure           
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.000 Note
RESPONSE: Structure refined by the Rietveld method.
;
_vrf_PLAT183_structure           
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do !
RESPONSE: Structure determined from powder X-ray diffraction data, cell not determined separately.
;
_vrf_PLAT184_structure           
;
PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do !
RESPONSE: Structure determined from powder X-ray diffraction data, cell not determined separately.
;
_vrf_PLAT185_structure           
;
PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do !
RESPONSE: Structure determined from powder X-ray diffraction data, cell not determined separately.
;
_vrf_PLAT197_structure           
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from powder X-ray diffraction data, cell not determined separately.
;
_vrf_PLAT601_structure           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        515 Ang3
RESPONSE: Structure is porous.
;
_vrf_PLAT340_structure           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0114 Ang.
RESPONSE: The structure was refined by the Rietveld method which explains the low precision of the C-C bond.
;

# Added during the CSD deposition process: Wednesday 17th of February 2016 11:13:01 AM
# end Validation Reply Form

_chemical_formula_sum            'C64 Al8 O40'
_chemical_formula_weight         1624.480
_cell_length_a                   21.5214(7)
_cell_length_b                   21.5214(7)
_cell_length_c                   10.3218(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4780.7(4)
_cell_formula_units_Z            2
_symmetry_cell_setting           tetragonal
_symmetry_int_tables_number      141
_symmetry_space_group_name_H-M   'I 41/a m d'
_symmetry_space_group_name_Hall  -I_4bd_2
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/4, -x+1/4, -z-1/4'
'-y+1/4, x-1/4, z+1/4'
'-y-1/4, -x+1/4, z-1/4'
'-y-1/4, x-1/4, -z+1/4'
'y+1/4, -x+1/4, z-1/4'
'y+1/4, x-1/4, -z+1/4'
'y-1/4, -x+1/4, -z-1/4'
'y-1/4, x-1/4, z+1/4'
'x, -y, -z'
'x, y, z'
'x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'-y-1/4, -x-1/4, -z+1/4'
'-y-1/4, x+1/4, z-1/4'
'-y+1/4, -x-1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y-1/4, -x-1/4, z+1/4'
'y-1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'y+1/4, x+1/4, z-1/4'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'x, -y+1/2, z'
'x, y+1/2, -z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Al ? 1.200
O ? 1.200
C ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Al1 Al 0.3184(4) 0.0000 0.0000 1.000 16 f ? d ? ?
O1 O 0.2568(4) 0.0068(4) 0.1250 1.000 16 g ? d ? ?
O2 O 0.3828(5) 0.0094(4) 0.1248(7) 1.000 32 i ? d ? ?
O3 O 0.3368(4) 0.0675(5) 0.2769(8) 1.000 32 i ? d ? ?
C1 C 0.4435(2) 0.0746(5) 0.4182(7) 1.000 32 i ? d ? ?
C5 C 0.4439(3) 0.0534(5) 0.2895(7) 1.000 32 i ? d ? ?
C6 C 0.3836(4) 0.0386(6) 0.2296(9) 1.000 32 i ? d ? ?
C3 C 0.5000 0.0373(10) 0.2334(18) 1.000 16 h ? d ? ?
C4 C 0.5000 0.0886(9) 0.4789(17) 1.000 16 h ? d ? ?

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598

_chemical_name_systematic        'CAU-10-H dry'
_exptl_crystal_colour            white
_refine_special_details          'Rietveld refinement from PXRD data.'
