# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_AsSynthesizedITQ-53
_database_code_depnum_ccdc_archive 'CCDC 1038353'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
#=============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            'Zeolite ITQ-53'
_chemical_formula_moiety         ?
_chemical_formula_structural     
|(C13PH30)16(OH)8(H2O)8|[Si79.01Ge72.99O300(OH)8F8]
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         16366.35

#=============================================================================
# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;


_diffrn_ambient_temperature      303
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.5418


_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  'X-Pert diffractometer'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            X-Celerator
_pd_meas_scan_method             cont
_pd_meas_special_details         
;  ?
;

#=============================================================================

# 8. REFINEMENT DATA


#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        5.16
_pd_proc_ls_prof_wR_factor       6.86
_pd_proc_ls_prof_wR_expected     ?

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       8.29
_pd_proc_ls_prof_cwR_factor      10.40
_pd_proc_ls_prof_cwR_expected    ?


#  Items related to LS refinement

_refine_ls_R_I_factor            1.89
_refine_ls_number_reflns         3439
_refine_ls_number_parameters     331
_refine_ls_number_restraints     
'76 T-O distances, 117 O-O distances, Si/Ge = 1.1, rigid body for OSDAs'


# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       Topas
_computing_structure_refinement  Topas

#=============================================================================


_chemical_name_mineral           ?
_cell_length_a                   18.92475(88)
_cell_length_b                   22.81668(97)
_cell_length_c                   30.30994(90)
_cell_angle_alpha                90
_cell_angle_beta                 90.8819(40)
_cell_angle_gamma                90
_cell_volume                     13086.28(91)
_symmetry_space_group_name_H-M   C2/C
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Si1 Si 8 0.13055(40) 0.28267(33) 0.45170(24) 0.4133(31) 1.99109
Ge1 Ge 8 0.13055(40) 0.28267(33) 0.45170(24) 0.5867(31) 1.99109
Si2 Si 8 0.36435(41) 0.24563(33) 0.44617(24) 0.4133(31) 1.99109
Ge2 Ge 8 0.36435(41) 0.24563(33) 0.44617(24) 0.5867(31) 1.99109
Si3 Si 8 0.22099(40) 0.16742(33) 0.43310(25) 0.4133(31) 1.99109
Ge3 Ge 8 0.22099(40) 0.16742(33) 0.43310(25) 0.5867(31) 1.99109
Si4 Si 8 0.22583(40) 0.13939(33) 0.53572(25) 0.4133(31) 1.99109
Ge4 Ge 8 0.22583(40) 0.13939(33) 0.53572(25) 0.5867(31) 1.99109
Si5 Si 8 0.13767(40) 0.08174(33) 0.39038(25) 0.932(11) 1.99109
Ge5 Ge 8 0.13767(40) 0.08174(33) 0.39038(25) 0.068(11) 1.99109
Si6 Si 8 0.14820(40) 0.03402(33) 0.54866(25) 0.893(12) 1.99109
Ge6 Ge 8 0.14820(40) 0.03402(33) 0.54866(25) 0.107(12) 1.99109
Si7 Si 8 0.86085(40) 0.71215(32) 0.94662(24) 0.4133(31) 1.99109
Ge7 Ge 8 0.86085(40) 0.71215(32) 0.94662(24) 0.5867(31) 1.99109
Si8 Si 8 0.63264(40) 0.76475(33) 0.94822(24) 0.4133(31) 1.99109
Ge8 Ge 8 0.63264(40) 0.76475(33) 0.94822(24) 0.5867(31) 1.99109
Si9 Si 8 0.78778(40) 0.85677(32) 0.03992(25) 0.4133(31) 1.99109
Ge9 Ge 8 0.78778(40) 0.85677(32) 0.03992(25) 0.5867(31) 1.99109
Si10 Si 8 0.77860(40) 0.83360(33) 0.93386(25) 0.4133(31) 1.99109
Ge10 Ge 8 0.77860(40) 0.83360(33) 0.93386(25) 0.5867(31) 1.99109
Si11 Si 8 0.86512(40) 0.96978(33) 0.04467(25) 0.893(12) 1.99109
Ge11 Ge 8 0.86512(40) 0.96978(33) 0.04467(25) 0.107(12) 1.99109
Si12 Si 8 0.86475(40) 0.92648(33) 0.88724(25) 0.932(11) 1.99109
Ge12 Ge 8 0.86475(40) 0.92648(33) 0.88724(25) 0.068(11) 1.99109
Si13 Si 8 0.00525(40) 0.10759(33) 0.53404(25) 1.0000(17) 1.99109
Ge13 Ge 8 0.00525(40) 0.10759(33) 0.53404(25) 0.0000(17) 1.99109
Si14 Si 8 -0.00553(40) 0.27654(33) 0.39942(24) 0.504(21) 1.99109
Ge14 Ge 8 -0.00553(40) 0.27654(33) 0.39942(24) 0.496(21) 1.99109
Si15 Si 8 -0.00104(41) 0.22309(32) 0.59634(25) 0.622(21) 1.99109
Ge15 Ge 8 -0.00104(41) 0.22309(32) 0.59634(25) 0.378(21) 1.99109
Si16 Si 8 0.00000(17) 0.14055(33) 0.42959(25) 0.793(21) 1.99109
Ge16 Ge 8 0.00000(17) 0.14055(33) 0.42959(25) 0.207(21) 1.99109
Si17 Si 8 0.08029(28) 0.09906(23) 0.30033(18) 0.0001(79) 1.99109
Si17 Ge 8 0.08029(28) 0.09906(23) 0.30033(18) 0.9999(79) 1.99109
Si18 Si 8 0.91543(28) 0.89969(23) 0.79585(18) 0.0001(79) 1.99109
Si18 Ge 8 0.91543(28) 0.89969(23) 0.79585(18) 0.9999(79) 1.99109
Si19 Si 8 -0.00153(28) 0.21510(24) 0.30407(17) 0.0001(79) 1.99109
Si19 Ge 8 -0.00153(28) 0.21510(24) 0.30407(17) 0.9999(79) 1.99109
O1 O 8 0.21093(33) 0.11735(32) 0.39250(18) 1 3.55243
O2 O 8 0.07988(34) 0.07670(30) 0.54499(27) 1 3.55243
O3 O 8 0.20896(42) 0.13219(29) 0.48118(17) 1 3.55243
O4 O 8 0.06605(34) 0.31041(28) 0.41929(20) 1 3.55243
O5 O 8 0.30083(37) 0.19733(31) 0.43337(27) 1 3.55243
O6 O 8 0.15911(36) 0.22046(34) 0.42792(22) 1 3.55243
O7 O 8 0.21867(33) 0.07227(31) 0.55797(22) 1 3.55243
O8 O 8 0.19487(34) 0.33243(32) 0.45540(28) 1 3.55243
O9 O 8 0.33435(36) 0.31526(31) 0.44316(25) 1 3.55243
O10 O 8 0.07328(35) 0.12360(29) 0.40568(22) 1 3.55243
O11 O 8 0.15513(41) -0.00562(42) 0.50430(20) 1 3.55243
O12 O 8 0.42540(34) 0.24105(31) 0.40651(19) 1 3.55243
O13 O 8 0.13925(46) 0.98957(36) 0.58969(17) 1 3.55243
O14 O 8 0.10165(34) 0.26770(35) 0.50337(19) 1 3.55243
O15 O 8 0.79498(31) 0.88730(32) 0.89699(19) 1 3.55243
O16 O 8 0.94199(31) 0.93823(29) 0.04495(27) 1 3.55243
O17 O 8 0.79049(45) 0.86212(30) 0.98441(17) 1 3.55243
O18 O 8 0.92401(32) 0.68380(29) 0.91414(21) 1 3.55243
O19 O 8 0.69613(36) 0.80795(32) 0.92906(24) 1 3.55243
O20 O 8 0.83608(34) 0.77782(32) 0.92643(18) 1 3.55243
O21 O 8 0.80577(33) 0.92314(31) 0.06097(21) 1 3.55243
O22 O 8 0.79274(33) 0.66472(33) 0.94485(25) 1 3.55243
O23 O 8 0.65308(37) 0.69307(31) 0.94364(19) 1 3.55243
O24 O 8 0.93404(33) 0.89286(27) 0.90462(22) 1 3.55243
O25 O 8 0.56058(33) 0.77408(30) 0.91543(21) 1 3.55243
O26 O 8 0.86242(46) 0.02485(33) 0.07803(17) 1 3.55243
O27 O 8 0.88794(37) 0.71908(35) -0.00066(19) 1 3.55243
O28 O 8 -0.00362(44) 0.16695(27) 0.56212(17) 1 3.55243
O29 O 8 -0.01283(47) 0.21128(24) 0.42355(23) 1 3.55243
O30 O 8 0.00159(45) 0.12312(33) 0.48167(17) 1 3.55243
O31 O 8 0.07190(34) 0.17200(27) 0.31485(23) 1 3.55243
O32 O 8 0.92212(34) 0.82676(27) 0.81045(23) 1 3.55243
O33 O 8 -0.00207(46) 0.06955(24) 0.28866(24) 1 3.55243
O34 O 8 -0.01128(58) 0.19942(47) 0.64764(17) 1 3.55243
O35 O 8 0.12159(34) 0.05879(28) 0.34106(16) 1 3.55243
O36 O 8 0.86874(34) 0.93812(28) 0.83489(15) 1 3.55243
O37 O 8 -0.00337(44) 0.27025(24) 0.34407(14) 1 3.55243
O38 O 8 0.13294(30) 0.09529(37) 0.25357(21) 1 3.55243
O39 O 4 0 0.24167(36) 0.25 1 3.55243
F1 F 4 0.75 0.75 0.5 1 3.25
F2 F 4 0.75 0.25 0.5 1 3.25
P1 P 8 0.278 0.32 0.242 1 2.1
C1 C 8 0.2907812 0.2516437 0.2065988 1 7
C2 C 8 0.216955 0.2307956 0.1970254 1 7
C3 C 8 0.3382686 0.2050938 0.2303392 1 7
C4 C 8 0.3221037 0.259339 0.1618089 1 7
C5 C 8 0.2543209 0.3040703 0.3001116 1 7
C6 C 8 0.2050935 0.2527109 0.2964976 1 7
C7 C 8 0.3139365 0.2837489 0.3294931 1 7
C8 C 8 0.2100052 0.3514537 0.319969 1 7
C9 C 8 0.3501307 0.3749028 0.237231 1 7
C10 C 8 0.4228953 0.3488211 0.2377376 1 7
C11 C 8 0.3377505 0.4207551 0.2744998 1 7
C12 C 8 0.3315008 0.409807 0.1943515 1 7
C13 C 8 0.1864124 0.350861 0.2241599 1 7
H1 H 8 0.1858682 0.2634191 0.1775961 1 20
H2 H 8 0.1866212 0.2204441 0.2269836 1 20
H3 H 8 0.2167788 0.1895885 0.1773111 1 20
H4 H 8 0.3919943 0.221963 0.2382969 1 20
H5 H 8 0.3147015 0.1893221 0.2615039 1 20
H6 H 8 0.345303 0.1654397 0.2094482 1 20
H7 H 8 0.3789908 0.2711015 0.1637483 1 20
H8 H 8 0.2932315 0.2928609 0.1418662 1 20
H9 H 8 0.3202481 0.2180024 0.1423103 1 20
H10 H 8 0.1790117 0.243195 0.32839 1 20
H11 H 8 0.1618399 0.260465 0.271877 1 20
H12 H 8 0.2331827 0.2116003 0.2880831 1 20
H13 H 8 0.2940356 0.2649646 0.3608196 1 20
H14 H 8 0.3497252 0.320223 0.3393105 1 20
H15 H 8 0.3464811 0.2492494 0.31388 1 20
H16 H 8 0.1634979 0.362514 0.2986569 1 20
H17 H 8 0.1887271 0.3379069 0.3524588 1 20
H18 H 8 0.2392075 0.3926736 0.3264906 1 20
H19 H 8 0.4344682 0.3235995 0.2683433 1 20
H20 H 8 0.4313497 0.3192162 0.2092253 1 20
H21 H 8 0.4642568 0.3833198 0.2354988 1 20
H22 H 8 0.3664303 0.4624889 0.2682721 1 20
H23 H 8 0.3581832 0.4054137 0.3070272 1 20
H24 H 8 0.280921 0.4324722 0.2773636 1 20
H25 H 8 0.3648515 0.4497343 0.1912087 1 20
H26 H 8 0.3398453 0.3846684 0.1636197 1 20
H27 H 8 0.2756447 0.4250931 0.1938749 1 20
H28 H 8 0.1850625 0.3593751 0.18804 1 20
H29 H 8 0.1756801 0.3925839 0.2417601 1 20
H30 H 8 0.1441006 0.3188868 0.2320816 1 20
P1b P 8 0.00045 0.45815 0.61289 1 2.1
C1b C 8 0.07383499 0.5041359 0.5919506 1 7
C2b C 8 0.1279632 0.4604461 0.5774526 1 7
C3b C 8 0.10155 0.5481241 0.6276162 1 7
C4b C 8 0.05734415 0.5391534 0.5511933 1 7
C5b C 8 0.0390257 0.4218181 0.6658791 1 7
C6b C 8 0.1187555 0.4051855 0.66282 1 7
C7b C 8 0.02205235 0.4644064 0.7045603 1 7
C8b C 8 -0.007961744 0.3716486 0.6781682 1 7
C9b C 8 -0.08266476 0.4993561 0.6226355 1 7
C10b C 8 -0.06529915 0.553838 0.6519468 1 7
C11b C 8 -0.1384916 0.4644183 0.649349 1 7
C12b C 8 -0.1157711 0.5148309 0.5766443 1 7
C13b C 8 -0.01451643 0.40007 0.5669441 1 7
H1b H 8 0.1070879 0.4311915 0.5509667 1 20
H2b H 8 0.1483534 0.4321837 0.6044759 1 20
H3b H 8 0.1754341 0.4824889 0.5638663 1 20
H4b H 8 0.05957899 0.5780484 0.6393626 1 20
H5b H 8 0.1246619 0.5254086 0.6568598 1 20
H6b H 8 0.1444475 0.5763112 0.6145315 1 20
H7b H 8 0.02001229 0.5755597 0.5577166 1 20
H8b H 8 0.03564377 0.5113078 0.5240501 1 20
H9b H 8 0.1053066 0.5608593 0.5380321 1 20
H10b H 8 0.1381856 0.3823815 0.6931363 1 20
H11b H 8 0.1288898 0.3749561 0.634788 1 20
H12b H 8 0.1531548 0.4443456 0.6599161 1 20
H13b H 8 0.03667719 0.4448456 0.7370658 1 20
H14b H 8 -0.03523086 0.4746042 0.7062436 1 20
H15b H 8 0.05105789 0.506541 0.7021995 1 20
H16b H 8 -0.0006704129 0.3332173 0.6561024 1 20
H17b H 8 0.003537456 0.3560453 0.7123356 1 20
H18b H 8 -0.06493515 0.3826852 0.6775726 1 20
H19b H 8 -0.04097233 0.5416557 0.6842405 1 20
H20b H 8 -0.02899715 0.5848124 0.6354194 1 20
H21b H 8 -0.1137594 0.5794698 0.6592639 1 20
H22b H 8 -0.1901928 0.4876598 0.6502487 1 20
H23b H 8 -0.1224723 0.4590455 0.6845031 1 20
H24b H 8 -0.1492953 0.4205583 0.634666 1 20
H25b H 8 -0.1652234 0.540789 0.5798971 1 20
H26b H 8 -0.08097719 0.5417679 0.5557276 1 20
H27b H 8 -0.1302128 0.4748729 0.5574702 1 20
H28b H 8 -0.03074171 0.4218079 0.5355613 1 20
H29b H 8 -0.05663343 0.3688518 0.5765965 1 20
H30b H 8 0.03501256 0.375077 0.5613879 1 20
OH O 8 0.5652(73) 0.5907(28) 0.6397(38) 1.000(90) 4.262916
Ow O 8 0.2947(62) 1.02932(98) 0.7788(23) 1.00(10) 4.262916
_exptl_crystal_colour            white
_exptl_crystal_description       powder
####################################################################### 
# 
# 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_ITQ-53
_database_code_depnum_ccdc_archive 'CCDC 1038354'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            'Zeolite ITQ-53'
_chemical_formula_moiety         ?
_chemical_formula_structural     'O1.97 (OH)0.05 Si0.50 Ge0.50'
_chemical_formula_analytical     'O1.97 (OH)0.05 Si0.50 Ge0.50'
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         83.64
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070
0.24400 0.33000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Ge 16.08160 2.85090 6.37470 0.25160 3.70680 11.44680 3.68300 54.76250 2.13130
-1.16300 0.88600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_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,-y,-z
-x,y,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x,y,z
x,-y,z+1/2
x,y,-z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2

_cell_length_a                   19.0327(16)
_cell_length_b                   22.6345(18)
_cell_length_c                   29.252(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     12601.4(18)
_cell_formula_units_Z            152
_cell_measurement_temperature    303

_exptl_crystal_description       powder
_exptl_crystal_colour            white


#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;


_diffrn_ambient_temperature      303
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.5418


_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  'X-Pert diffractometer'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            X-Celerator
_pd_meas_scan_method             cont
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        4235
_pd_meas_2theta_range_min        3.00800
_pd_meas_2theta_range_max        74.98600
_pd_meas_2theta_range_inc        0.017000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement with restrained Rietveld method using 1/yo(i) as weighting
 scheme (yoi = measured intensity of the powder pattern at 2-theta point i)
;


_pd_proc_ls_special_details      
; ?
;

_pd_proc_ls_profile_function     Pseudo-Voigh
_pd_proc_ls_background_function  'Visually estimated'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.2752
_pd_proc_ls_prof_wR_factor       4.9726
_pd_proc_ls_prof_wR_expected     0.9358

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       12.1848
_pd_proc_ls_prof_cwR_factor      12.2479
_pd_proc_ls_prof_cwR_expected    2.3048

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            28.2384
_pd_proc_ls_prof_echi2           29.0060

#  Items related to LS refinement

_refine_ls_R_I_factor            6.5495
_refine_ls_number_reflns         3969
_refine_ls_number_parameters     115
_refine_ls_number_restraints     68

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3.0809
_pd_proc_2theta_range_max        75.0589
_pd_proc_2theta_range_inc        0.017000
_pd_proc_wavelength              1.540590


# The following items are used to identify the programs used.

_computing_data_collection       'X-Pert software'
_computing_cell_refinement       FullProf
_computing_structure_refinement  'FullProf '

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_occupancy
_atom_site_adp_type
Si1 Si 0.1364(3) 0.2955(3) 0.45342(18) 0.03700(5) 0.00001 Uiso
Ge1 Ge 0.1364(3) 0.2955(3) 0.45342(18) 0.03700(5) 1.00000 Uiso
Si2 Si 0.3669(3) 0.2412(3) 0.4439(2) 0.03700(5) 0.36(3) Uiso
Ge2 Ge 0.3669(3) 0.2412(3) 0.4439(2) 0.03700(5) 0.64(3) Uiso
Si3 Si 0.2228(3) 0.1828(2) 0.4362(2) 0.03700(5) 0.39(3) Uiso
Ge3 Ge 0.2228(3) 0.1828(2) 0.4362(2) 0.03700(5) 0.61(3) Uiso
Si4 Si 0.2195(3) 0.1473(3) 0.5388(2) 0.03700(5) 0.64(3) Uiso
Ge4 Ge 0.2195(3) 0.1473(3) 0.5388(2) 0.03700(5) 0.36(3) Uiso
Si5 Si 0.1278(3) 0.0846(3) 0.4001(2) 0.03700(5) 0.69(3) Uiso
Ge5 Ge 0.1278(3) 0.0846(3) 0.4001(2) 0.03700(5) 0.31(3) Uiso
Si6 Si 0.1369(4) 0.0316(2) 0.5463(2) 0.03700(5) 0.59(2) Uiso
Ge6 Ge 0.1369(4) 0.0316(2) 0.5463(2) 0.03700(5) 0.41(2) Uiso
Si7 Si 0.0801(3) 0.1113(3) 0.30221(17) 0.03700(5) 0.614(18) Uiso
Ge7 Ge 0.0801(3) 0.1113(3) 0.30221(17) 0.03700(5) 0.386(18) Uiso
Si8 Si 0.00000 0.2699(3) 0.4023(2) 0.03700(5) 0.38(4) Uiso
Ge8 Ge 0.00000 0.2699(3) 0.4023(2) 0.03700(5) 0.62(4) Uiso
Si9 Si 0.00000 0.2141(3) 0.6040(2) 0.03700(5) 0.68(4) Uiso
Ge9 Ge 0.00000 0.2141(3) 0.6040(2) 0.03700(5) 0.32(4) Uiso
Si10 Si 0.00000 0.1454(3) 0.44421(20) 0.03700(5) 0.74(3) Uiso
Ge10 Ge 0.00000 0.1454(3) 0.44421(20) 0.03700(5) 0.26(3) Uiso
Si11 Si 0.00000 0.1038(3) 0.5438(2) 0.03700(5) 0.86(4) Uiso
Ge11 Ge 0.00000 0.1038(3) 0.5438(2) 0.03700(5) 0.14(4) Uiso
Si12 Si 0.00000 0.2294(3) 0.30214(17) 0.03700(5) 0.26(3) Uiso
Ge12 Ge 0.00000 0.2294(3) 0.30214(17) 0.03700(5) 0.74(3) Uiso
O1 O 0.200(2) 0.126(3) 0.402(2) 0.04127(9) 1.00000 Uiso
O2 O 0.0816(12) 0.0874(14) 0.555(2) 0.04127(9) 1.00000 Uiso
O3 O 0.230(4) 0.1388(12) 0.4827(4) 0.04127(9) 1.00000 Uiso
O4 O 0.0830(18) 0.298(4) 0.4051(10) 0.04127(9) 1.00000 Uiso
O5 O 0.299(2) 0.210(4) 0.4142(7) 0.04127(9) 1.00000 Uiso
O6 O 0.175(5) 0.242(3) 0.4179(5) 0.04127(9) 1.00000 Uiso
O7 O 0.201(3) 0.0800(17) 0.558(2) 0.04127(9) 1.00000 Uiso
O8 O 0.205(2) 0.340(4) 0.4337(17) 0.04127(9) 1.00000 Uiso
O9 O 0.325(5) 0.305(2) 0.4285(8) 0.04127(9) 1.00000 Uiso
O10 O 0.0466(13) 0.109(3) 0.4069(13) 0.04127(9) 1.00000 Uiso
O11 O 0.120(4) 0.074(2) 0.3441(5) 0.04127(9) 1.00000 Uiso
O12 O 0.4473(19) 0.2372(10) 0.420(3) 0.04127(9) 1.00000 Uiso
O13 O 0.1648(10) 0.972(2) 0.574(3) 0.04127(9) 1.00000 Uiso
O14 O 0.109(3) 0.301(2) 0.5105(5) 0.04127(9) 1.00000 Uiso
O15 O 0.0746(5) 0.1857(4) 0.300(3) 0.04127(9) 1.00000 Uiso
O16 O 0.111(3) 0.097(5) 0.25000 0.04127(9) 1.00000 Uiso
O17 O 0.00000 0.1486(8) 0.5002(3) 0.04127(9) 1.00000 Uiso
O18 O 0.00000 0.1735(6) 0.5575(6) 0.04127(9) 1.00000 Uiso
O19 O 0.00000 0.0795(4) 0.304(5) 0.04127(9) 1.00000 Uiso
O20 O 0.00000 0.2810(7) 0.3450(3) 0.04127(9) 1.00000 Uiso
O21 O 0.00000 0.1953(5) 0.4041(6) 0.04127(9) 1.00000 Uiso
O22 O 0.1700(13) 0.00000 0.50000 0.04127(9) 1.00000 Uiso
O23 O 0.00000 0.2638(10) 0.25000 0.04127(9) 1.00000 Uiso
OH1 O 0.00000 0.180(4) 0.6540(19) 0.05035(12) 1.00000 Uiso

#=============================================================================

