# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2013


data_global

_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
loop_
_publ_author_footnote
_publ_author_address
.
; Department of Chemistry
Chung-Yuan Christian University
Chung-Li 320
Taiwan
;
_publ_contact_author_address     
; Department of Chemistry
Chung-Yuan Christian University
Chung-Li 320
Taiwan R.O.C.
;
_publ_contact_author_email       chiaher@cycu.edu.tw
_publ_contact_author_fax         '886 3 265 3399'
_publ_contact_author_phone       '886 3 265 3315'
#TrackingRef '- CYCU3.cif'

_publ_contact_author_name        'Chia-Her Lin'
_publ_author_name                'Chia-Her Lin'

data_CYCU3
_database_code_depnum_ccdc_archive 'CCDC 880002'

_audit_creation_method           'Crystallographica 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   34.067
_cell_length_b                   60.07
_cell_length_c                   6.312
_cell_volume                     12916.9
_cgraph_title                    MS68Ya
_chemical_formula_sum            'Al8 O60 C192'
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z'
'-x, -y, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x, y, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, -y+1/2, -z'
'-x, y, z'
'-x+1/2, y+1/2, z'
'-x, y, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x+1/2, -y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Al1 Al 0.25 -0.25 -0.5 0.1 Uiso 0.25
Al2 Al 0 0 -1 0.1 Uiso 1
C1 C 0.2249 -0.2128 -0.75 0.1 Uiso 1
C10 C 0.0984 -0.0818 -0.9274 0.1 Uiso 1
C11 C 0.1088 -0.092 -0.75 0.1 Uiso 1
C12 C 0.1275 -0.114 -0.8224 0.1 Uiso 0.5
C13 C 0.3185 -0.2417 -0.75 0.1 Uiso 1
C14 C 0.3631 -0.2413 -0.75 0.1 Uiso 1
C15 C 0.3833 -0.2408 -0.5711 0.1 Uiso 1
C16 C 0.4244 -0.2409 -0.5696 0.1 Uiso 1
C17 C 0.4462 -0.2405 -0.75 0.1 Uiso 1
C18 C 0.4882 -0.2408 -0.6714 0.1 Uiso 1
C2 C 0.2042 -0.19 -0.75 0.1 Uiso 1
C3 C 0.1944 -0.1793 -0.5724 0.1 Uiso 1
C4 C 0.1748 -0.1586 -0.5725 0.1 Uiso 1
C5 C 0.164 -0.1479 -0.75 0.1 Uiso 1
C6 C 0.1416 -0.1271 -0.6782 0.1 Uiso 0.5
C7 C 0.0474 -0.0292 -0.75 0.1 Uiso 1
C8 C 0.0697 -0.0515 -0.75 0.1 Uiso 1
C9 C 0.079 -0.0616 -0.9276 0.1 Uiso 1
O1 O 0.2311 -0.2224 -0.5766 0.1 Uiso 1
O2 O 0.0389 -0.0192 -0.9199 0.1 Uiso 1
O3 O 0.2988 -0.2411 -0.5822 0.1 Uiso 1
O4 O 0.2398 -0.2604 -0.75 0.1 Uiso 1
O5 O 0 0.012 -0.75 0.1 Uiso 1