#------------------------------------------------------------------------------
#$Date: 2015-08-24 16:48:01 +0300 (Mon, 24 Aug 2015) $
#$Revision: 153623 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/94/1529444.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1529444
loop_
_publ_author_name
'Guo, Peng'
'Shin, Jiho'
'Greenaway, Alex G.'
'Min, Jung Gi'
'Su, Jie'
'Choi, Hyun June'
'Liu, Leifeng'
'Cox, Paul A.'
'Hong, Suk Bong'
'Wright, Paul A.'
'Zou, Xiaodong'
_publ_section_title
;
 A zeolite family with expanding structural complexity and embedded
 isoreticular structures
;
_journal_issue                   7563
_journal_name_full               Nature
_journal_page_first              74
_journal_page_last               78
_journal_paper_doi               10.1038/nature14575
_journal_volume                  524
_journal_year                    2015
_chemical_formula_moiety         ' Al638Si2002O5280, N56C448Na162Sr210O563'
_chemical_formula_sum            'C448 Al638 N56 Na162 O5843 Si2002 Sr210'
_chemical_formula_weight         195221
_chemical_name_common            ' as made PST-20'
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   55.0437(16)
_cell_length_b                   55.0437(16)
_cell_length_c                   55.0437(16)
_cell_measurement_temperature    100
_cell_volume                     166772(8)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40091
_diffrn_source                   Synchrotron
_diffrn_source_target            Synchrotron
_diffrn_source_type              Synchrotron
_exptl_crystal_density_diffrn    1.944
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        27.5
_pd_meas_2theta_range_min        1.1
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_prof_R_factor        0.05686
_pd_proc_ls_prof_wR_expected     0.01717
_pd_proc_ls_prof_wR_factor       0.07907
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.031
_refine_ls_R_Fsqd_factor         0.0485
_refine_ls_shift/su_max          0.001
_cod_data_source_file            nature14575-s2.cif
_cod_data_source_block           as_made_PST_20
_cod_database_code               1529444
loop_
_publ_contact_author_name
_publ_contact_author_address
_publ_contact_author_email
'Xiaodong Zou'
; 
Inorganic and Structural Chemistry and Berzelii Centre 
EXSELENT on Porous Materials, 
Department of Materials and Environmental Chemistry, 
Stockholm University, 
SE-106 91 Stockholm, Sweden.
;
xzou@mmk.su.se
'Paul A. Wright'
; 
EaStCHEM School of Chemistry, University of St Andrews, 
St. Andrews, 
KY16 9ST, UK.
;
paw2@st-andrews.ac.uk
'Suk Bong Hong'
;
Center for Ordered Nanoporous Materials Synthesis, 
School of Environmental Science and Engineering and 
Department of Chemical Engineering,
 POSTECH, Pohang 790-784, Korea.
;
sbhong@postech.ac.kr
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y,-x,z
38 y,x,z
39 -y,x,-z
40 y,-x,-z
41 -x,-z,y
42 x,-z,-y
43 x,z,y
44 -x,z,-y
45 -z,-y,x
46 -z,y,-x
47 z,-y,-x
48 z,y,x
49 x+1/2,y+1/2,z+1/2
50 -x+1/2,-y+1/2,z+1/2
51 -x+1/2,y+1/2,-z+1/2
52 x+1/2,-y+1/2,-z+1/2
53 z+1/2,x+1/2,y+1/2
54 z+1/2,-x+1/2,-y+1/2
55 -z+1/2,-x+1/2,y+1/2
56 -z+1/2,x+1/2,-y+1/2
57 y+1/2,z+1/2,x+1/2
58 -y+1/2,z+1/2,-x+1/2
59 y+1/2,-z+1/2,-x+1/2
60 -y+1/2,-z+1/2,x+1/2
61 y+1/2,x+1/2,-z+1/2
62 -y+1/2,-x+1/2,-z+1/2
63 y+1/2,-x+1/2,z+1/2
64 -y+1/2,x+1/2,z+1/2
65 x+1/2,z+1/2,-y+1/2
66 -x+1/2,z+1/2,y+1/2
67 -x+1/2,-z+1/2,-y+1/2
68 x+1/2,-z+1/2,y+1/2
69 z+1/2,y+1/2,-x+1/2
70 z+1/2,-y+1/2,x+1/2
71 -z+1/2,y+1/2,x+1/2
72 -z+1/2,-y+1/2,-x+1/2
73 -x+1/2,-y+1/2,-z+1/2
74 x+1/2,y+1/2,-z+1/2
75 x+1/2,-y+1/2,z+1/2
76 -x+1/2,y+1/2,z+1/2
77 -z+1/2,-x+1/2,-y+1/2
78 -z+1/2,x+1/2,y+1/2
79 z+1/2,x+1/2,-y+1/2
80 z+1/2,-x+1/2,y+1/2
81 -y+1/2,-z+1/2,-x+1/2
82 y+1/2,-z+1/2,x+1/2
83 -y+1/2,z+1/2,x+1/2
84 y+1/2,z+1/2,-x+1/2
85 -y+1/2,-x+1/2,z+1/2
86 y+1/2,x+1/2,z+1/2
87 -y+1/2,x+1/2,-z+1/2
88 y+1/2,-x+1/2,-z+1/2
89 -x+1/2,-z+1/2,y+1/2
90 x+1/2,-z+1/2,-y+1/2
91 x+1/2,z+1/2,y+1/2
92 -x+1/2,z+1/2,-y+1/2
93 -z+1/2,-y+1/2,x+1/2
94 -z+1/2,y+1/2,-x+1/2
95 z+1/2,-y+1/2,-x+1/2
96 z+1/2,y+1/2,x+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.5301(3) 0.9735(3) 0.5703(3) Uiso 0.0127 96 0.7583 d . . .
Al1 Al 0.5301(3) 0.9735(3) 0.5703(3) Uiso 0.0127 96 0.2417 d . . .
Si2 Si 0.6187(4) 0.0613(3) 0.6576(4) Uiso 0.0127 96 0.7583 d . . .
Al2 Al 0.6187(4) 0.0613(3) 0.6576(4) Uiso 0.0127 96 0.2417 d . . .
Si3 Si 0.75 0.7906(3) 0.6519(3) Uiso 0.0127 96 0.7583 d . . .
Al3 Al 0.75 0.7906(3) 0.6519(3) Uiso 0.0127 96 0.2417 d . . .
Si4 Si 0.5287(3) 0.0602(3) 0.3862(3) Uiso 0.0127 96 0.7583 d . . .
Al4 Al 0.5287(3) 0.0602(3) 0.3862(3) Uiso 0.0127 96 0.2417 d . . .
Si8 Si 0.3418(3) 0.0613(3) 0.5625(3) Uiso 0.0127 96 0.7583 d . . .
Al8 Al 0.3418(3) 0.0613(3) 0.5625(3) Uiso 0.0127 96 0.2417 d . . .
Si9 Si 0.7897(3) 0.4296(3) 0.4709(3) Uiso 0.0127 96 0.7583 d . . .
Al9 Al 0.7897(3) 0.4296(3) 0.4709(3) Uiso 0.0127 96 0.2417 d . . .
Si10 Si 0.75 0.3887(2) 0.4713(3) Uiso 0.0127 96 0.7583 d . . .
Al10 Al 0.75 0.3887(2) 0.4713(3) Uiso 0.0127 96 0.2417 d . . .
Si11 Si 0.6969(4) 0.3855(3) 0.4728(3) Uiso 0.0127 96 0.7583 d . . .
Al11 Al 0.6969(4) 0.3855(3) 0.4728(3) Uiso 0.0127 96 0.2417 d . . .
Si12 Si 0.6647(4) 0.4322(3) 0.4716(3) Uiso 0.0127 96 0.7583 d . . .
Al12 Al 0.6647(4) 0.4322(3) 0.4716(3) Uiso 0.0127 96 0.2417 d . . .
Si13 Si 0.6065(3) 0.4317(3) 0.4711(3) Uiso 0.0127 96 0.7583 d . . .
Al13 Al 0.6065(3) 0.4317(3) 0.4711(3) Uiso 0.0127 96 0.2417 d . . .
Si14 Si 0.6586(3) 0.3819(3) 0.2442(3) Uiso 0.0127 96 0.7583 d . . .
Al14 Al 0.6586(3) 0.3819(3) 0.2442(3) Uiso 0.0127 96 0.2417 d . . .
Si15 Si 0.6989(4) 0.4373(3) 0.3386(3) Uiso 0.0127 96 0.7583 d . . .
Al15 Al 0.6989(4) 0.4373(3) 0.3386(3) Uiso 0.0127 96 0.2417 d . . .
Si16 Si 0.6603(3) 0.3799(3) 0.3022(3) Uiso 0.0127 96 0.7583 d . . .
Al16 Al 0.6603(3) 0.3799(3) 0.3022(3) Uiso 0.0127 96 0.2417 d . . .
Si17 Si 0.6579(3) 0.2441(3) 0.4371(3) Uiso 0.0127 96 0.7583 d . . .
Al17 Al 0.6579(3) 0.2441(3) 0.4371(3) Uiso 0.0127 96 0.2417 d . . .
Si18 Si 0.1186(3) 0.6594(3) 0.3799(3) Uiso 0.0127 96 0.7583 d . . .
Al18 Al 0.1186(3) 0.6594(3) 0.3799(3) Uiso 0.0127 96 0.2417 d . . .
Si19 Si 0.1534(3) 0.4308(3) 0.4721(3) Uiso 0.0127 96 0.7583 d . . .
Al19 Al 0.1534(3) 0.4308(3) 0.4721(3) Uiso 0.0127 96 0.2417 d . . .
Si20 Si 0.1195(3) 0.3847(3) 0.4729(3) Uiso 0.0127 96 0.7583 d . . .
Al20 Al 0.1195(3) 0.3847(3) 0.4729(3) Uiso 0.0127 96 0.2417 d . . .
Si21 Si 0.1192(3) 0.5638(3) 0.6579(3) Uiso 0.0127 96 0.7583 d . . .
Al21 Al 0.1192(3) 0.5638(3) 0.6579(3) Uiso 0.0127 96 0.2417 d . . .
Si22 Si 0.8467(3) 0.7041(3) 0.5622(3) Uiso 0.0127 96 0.7583 d . . .
Al22 Al 0.8467(3) 0.7041(3) 0.5622(3) Uiso 0.0127 96 0.2417 d . . .
Si23 Si 0.7907(3) 0.7034(3) 0.6174(4) Uiso 0.0127 96 0.7583 d . . .
Al23 Al 0.7907(3) 0.7034(3) 0.6174(4) Uiso 0.0127 96 0.2417 d . . .
Si24 Si 0.8472(3) 0.7052(3) 0.6173(3) Uiso 0.0127 96 0.7583 d . . .
Al24 Al 0.8472(3) 0.7052(3) 0.6173(3) Uiso 0.0127 96 0.2417 d . . .
Si25 Si 0.9717(3) 0.5640(3) 0.7043(3) Uiso 0.0127 96 0.7583 d . . .
Al25 Al 0.9717(3) 0.5640(3) 0.7043(3) Uiso 0.0127 96 0.2417 d . . .
Si26 Si 0.0282(3) 0.6209(4) 0.7051(3) Uiso 0.0127 96 0.7583 d . . .
Al26 Al 0.0282(3) 0.6209(4) 0.7051(3) Uiso 0.0127 96 0.2417 d . . .
Si27 Si 0.9716(3) 0.7108(3) 0.2517(3) Uiso 0.0127 96 0.7583 d . . .
Al27 Al 0.9716(3) 0.7108(3) 0.2517(3) Uiso 0.0127 96 0.2417 d . . .
Si28 Si 0.9722(3) 0.6526(3) 0.2512(3) Uiso 0.0127 96 0.7583 d . . .
Al28 Al 0.9722(3) 0.6526(3) 0.2512(3) Uiso 0.0127 96 0.2417 d . . .
Si29 Si 0.7888(2) 0.4376(3) 0.2954(2) Uiso 0.0127 96 0.7583 d . . .
Al29 Al 0.7888(2) 0.4376(3) 0.2954(2) Uiso 0.0127 96 0.2417 d . . .
Si5 Si 0.25 0.0277(3) 0.4723(3) Uiso 0.0127 48 0.7583 d . . .
Al5 Al 0.25 0.0277(3) 0.4723(3) Uiso 0.0127 48 0.2417 d . . .
Si6 Si 0.75 0.8476(3) -0.3476(3) Uiso 0.0127 48 0.7583 d . . .
Al6 Al 0.75 0.8476(3) -0.3476(3) Uiso 0.0127 48 0.2417 d . . .
Si7 Si 0.7897(3) 0.75 0.7103(3) Uiso 0.0127 48 0.7583 d . . .
Al7 Al 0.7897(3) 0.75 0.7103(3) Uiso 0.0127 48 0.2417 d . . .
O1 O 0.3635(2) 0.0507(4) 0.4550(3) Uiso 0.019 96 1 d . . .
O2 O 0.6630(4) 0.0904(2) 0.5576(4) Uiso 0.019 96 1 d . . .
O3 O 0.6243(4) 0.0893(2) 0.3347(4) Uiso 0.019 96 1 d . . .
O4 O 0.5311(4) 0.0901(2) 0.3889(4) Uiso 0.019 96 1 d . . .
O5 O 0.7701(2) 0.4096(2) 0.4620(3) Uiso 0.019 96 1 d . . .
O6 O 0.72298(19) 0.3971(3) 0.4672(4) Uiso 0.019 96 1 d . . .
O7 O 0.6770(3) 0.4066(2) 0.4635(4) Uiso 0.019 96 1 d . . .
O8 O 0.63562(18) 0.4292(4) 0.4667(4) Uiso 0.019 96 1 d . . .
O9 O 0.1816(2) 0.4215(4) 0.4667(4) Uiso 0.019 96 1 d . . .
O10 O 0.6501(4) 0.4098(2) 0.2379(4) Uiso 0.019 96 1 d . . .
O11 O 0.6665(4) 0.27263(19) 0.3778(4) Uiso 0.019 96 1 d . . .
O12 O 0.6917(3) 0.3427(4) 0.40907(18) Uiso 0.019 96 1 d . . .
O13 O 0.7276(2) 0.4401(4) 0.3328(3) Uiso 0.019 96 1 d . . .
O14 O 0.36455(19) 0.4562(2) 0.7593(3) Uiso 0.019 96 1 d . . .
O15 O 0.3627(2) 0.4536(3) 0.6920(4) Uiso 0.019 96 1 d . . .
O16 O 0.1342(3) 0.4094(2) 0.4676(4) Uiso 0.019 96 1 d . . .
O17 O 0.5924(2) 0.1230(4) 0.3502(4) Uiso 0.019 96 1 d . . .
O18 O 0.1293(4) 0.4532(2) 0.6355(2) Uiso 0.019 96 1 d . . .
O19 O 0.8517(4) 0.7144(4) 0.5895(2) Uiso 0.019 96 1 d . . .
O20 O 0.81788(19) 0.6966(4) 0.5595(4) Uiso 0.019 96 1 d . . .
O21 O 0.81896(19) 0.6962(4) 0.6204(4) Uiso 0.019 96 1 d . . .
O22 O 0.7834(4) 0.7129(4) 0.5899(2) Uiso 0.019 96 1 d . . .
O23 O 0.9675(4) 0.59231(19) 0.7120(4) Uiso 0.019 96 1 d . . .
O24 O 0.7736(3) 0.3190(2) 0.6259(4) Uiso 0.019 96 1 d . . .
O25 O 0.7731(2) 0.3191(2) 0.5541(4) Uiso 0.019 96 1 d . . .
O26 O 0.0464(3) 0.4444(4) 0.3173(2) Uiso 0.019 96 1 d . . .
O27 O 0.0434(3) 0.3724(4) 0.3199(2) Uiso 0.019 96 1 d . . .
O28 O 0.8644(3) 0.4431(4) 0.6815(2) Uiso 0.019 96 1 d . . .
O29 O 0.8660(3) 0.3749(4) 0.6836(2) Uiso 0.019 96 1 d . . .
O30 O 0.9692(4) 0.68163(18) 0.2578(4) Uiso 0.019 96 1 d . . .
O31 O 0.9578(3) 0.2255(2) 0.6469(4) Uiso 0.019 96 1 d . . .
O32 O 0.9564(2) 0.77311(19) 0.7175(4) Uiso 0.019 96 1 d . . .
O33 O 0.0412(3) 0.7272(2) 0.6367(3) Uiso 0.019 96 1 d . . .
O34 O 0.72761(19) 0.03360(16) 0.5468(2) Uiso 0.019 96 1 d . . .
O35 O 0.2845(4) 0.1353(3) 0.7729(2) Uiso 0.019 96 1 d . . .
O36 O 0.31891(19) 0.2590(4) 0.8515(3) Uiso 0.019 96 1 d . . .
O37 O 0.3542(5) 0.22713(18) 0.8643(2) Uiso 0.019 96 1 d . . .
O38 O 0.7566(5) 0.81918(16) 0.2861(3) Uiso 0.019 96 1 d . . .
O69 O 0.4093(2) 0.0565(4) 0.3500(4) Uiso 0.019 96 1 d . . .
O39 O 0.6844(4) 0.3156(4) 0.5509(4) Uiso 0.019 48 1 d . . .
O40 O 0.8189(4) 0.1811(4) 0.1321(5) Uiso 0.019 48 1 d . . .
O41 O 0.6359(4) 0.3641(4) 0.2374(6) Uiso 0.019 48 1 d . . .
O42 O 0.5915(5) 0.4085(5) 0.4606(7) Uiso 0.019 48 1 d . . .
O43 O 0.9597(5) 0.2741(4) 0.2741(4) Uiso 0.019 48 1 d . . .
O44 O 0.8558(5) 0.2730(4) 0.2730(4) Uiso 0.019 48 1 d . . .
O45 O 0.7849(5) 0.4543(4) 0.4543(4) Uiso 0.019 48 1 d . . .
O46 O 0.6754(5) 0.4543(4) 0.4543(4) Uiso 0.019 48 1 d . . .
O47 O 0.5968(5) 0.4563(5) 0.4563(5) Uiso 0.019 48 1 d . . .
O48 O 0.6925(6) 0.3663(4) 0.3663(4) Uiso 0.019 48 1 d . . .
O49 O 0.1467(5) 0.4530(4) 0.4530(4) Uiso 0.019 48 1 d . . .
O50 O 0.1284(5) 0.6392(4) 0.6392(4) Uiso 0.019 48 1 d . . .
O67 O 0.5453(4) 0.0312(8) 0.4547(4) Uiso 0.019 48 1 d . . .
O68 O 0.3663(4) 0.0529(6) 0.6337(4) Uiso 0.019 48 1 d . . .
O63 O 0.72073 0.2260(3) 0.7740(3) Uiso 0.019 48 1 d . . .
O70 O 0.5398(5) 0.0470(3) 0.4104(2) Uiso 0.019 96 1 d . . .
O51 O 0 0.5595(6) 0.6956(4) Uiso 0.019 48 1 d . . .
O52 O 0 0.6275(5) 0.7016(6) Uiso 0.019 48 1 d . . .
O53 O 0 0.6444(5) 0.2483(6) Uiso 0.019 48 1 d . . .
O54 O 0 0.7183(5) 0.2472(7) Uiso 0.019 48 1 d . . .
O55 O 0.7406(3) 0.0319(2) 0.5 Uiso 0.019 48 1 d . . .
O56 O 0.7563(5) 0.6168(6) 0.5 Uiso 0.019 48 1 d . . .
O57 O 0.7855(5) 0.4354(5) 0.5 Uiso 0.019 48 1 d . . .
O58 O 0.6915(6) 0.3776(5) 0.5 Uiso 0.019 48 1 d . . .
O59 O 0.6711(6) 0.4385(6) 0.5 Uiso 0.019 48 1 d . . .
O60 O 0.6013(5) 0.4359(8) 0.5 Uiso 0.019 48 1 d . . .
O61 O 0.1510(6) 0.4416(5) 0.5 Uiso 0.019 48 1 d . . .
O62 O 0.1255(5) 0.3741(5) 0.5 Uiso 0.019 48 1 d . . .
O65 O 0.5 -0.0291(7) 0.4345(7) Uiso 0.019 48 1 d . . .
O66 O 0.5 0.0530(5) 0.3810(7) Uiso 0.019 48 1 d . . .
O64 O 0.5824(6) 0 0.5372(7) Uiso 0.019 48 1 d . . .
Ow1 O 0.318(3) 0.682(3) 0.318(3) Uiso 0.076 16 1 d . . .
Ow2 O 0 0.182(4) 1 Uiso 0.076 12 1 d . . .
Ow4 O 0.889(2) 0.334(3) 0.889(2) Uiso 0.076 48 1 d . . .
Ow5 O 0.221(2) 0.040(3) 0.779(2) Uiso 0.076 48 1 d . . .
Ow8 O 0.628(3) 0.372(3) 0 Uiso 0.076 24 1 d . . .
Ow9 O 0.116(3) 0.5 0.929(3) Uiso 0.076 48 1 d . . .
Ow10 O 0.923(3) 0.746(2) 0.746(2) Uiso 0.076 48 1 d . . .
Ow11 O 0.274(2) 0.631(2) 0.910(2) Uiso 0.076 96 1 d . . .
Ow12 O 0.136(5) 0.5 0 Uiso 0.076 24 1 d . . .
Na1 Na 0 0.1076 0 Uiso 0.038 12 0.5 d . . .
Ow3 O 0 0.1076 0 Uiso 0.076 12 0.5 d . . .
Na2 Na 0.144(3) 0.5 0.5 Uiso 0.038 12 0.5 d . . .
Na3 Na 0.788(3) 0.5 0.5 Uiso 0.038 12 0.5 d . . .
Ow7 O 0.788(3) 0.5 0.5 Uiso 0.076 12 0.5 d . . .
Na5 Na 0.2736(10) 0.6286(19) 0.7264(10) Uiso 0.038 48 1 d . . .
Sr1 Sr 0.7902(11) 0.3930(6) 0.6070(6) Uiso 0.0507 48 0.4622 d . . .
Ow13 O 0.7902(11) 0.3930(6) 0.6070(6) Uiso 0.076 48 0.54 d . . .
Sr2 Sr 0.0678(6) 0.5953(10) 0.9322(6) Uiso 0.038 48 0.4552 d . . .
Ow15 O 0.0678(6) 0.5953(10) 0.9322(6) Uiso 0.076 48 0.46 d . . .
Na7 Na 0.8243(11) 0.4739(7) 0.8243(11) Uiso 0.038 48 0.5 d . . .
Ow16 O 0.8243(11) 0.4739(7) 0.8243(11) Uiso 0.076 48 0.5 d . . .
Sr3 Sr 0.1862(4) 0.4025(6) 0.8138(4) Uiso 0.0507 48 0.8546 d . . .
Na4 Na 0.3161(14) 0.796(2) 0.3161(14) Uiso 0.038 48 1 d . . .
Na6 Na 0.1754(17) 0.8246(17) 1 Uiso 0.038 24 1 d . . .
Ow18 O 0 0.865(3) 0.693(3) Uiso 0.076 48 1 d . . .
Sr4 Sr 0.6731(8) 0.5 0.1672(8) Uiso 0.0507 48 0.6036 d . . .
Ow19 O 0.6731(8) 0.5 0.1672(8) Uiso 0.076 48 0.4 d . . .
Sr5 Sr 0.9064(8) 0.4514(7) 0.7274(7) Uiso 0.0507 96 0.5 d . . .
Ow20 O 0.9064(8) 0.4514(7) 0.7274(7) Uiso 0.076 96 0.5 d . . .
Sr6 Sr 0.9391(5) 0.5 0.6910(5) Uiso 0.0507 48 1 d . . .
N4 N 0 0.2239 0 Uiso 0.0633 12 1 d . . .
C13 C 0 0.207701 -0.023548 Uiso 0.0633 48 0.5 d . . .
C14 C 0 0.221303 -0.047047 Uiso 0.0633 48 0.5 d . . .
C15 C -0.023548 0.240099 0 Uiso 0.0633 48 0.5 d . . .
C16 C -0.047047 0.226497 0 Uiso 0.0633 48 0.5 d . . .
N5 N 0 0.4087 0 Uiso 0.0633 12 1 d . . .
C17 C 0 0.392501 -0.023548 Uiso 0.0633 48 0.5 d . . .
C18 C 0 0.406103 -0.047047 Uiso 0.0633 48 0.5 d . . .
C19 C -0.023548 0.424899 0 Uiso 0.0633 48 0.5 d . . .
C20 C -0.047047 0.411297 0 Uiso 0.0633 48 0.5 d . . .
N1 N 0.11602 0.11602 0.11602 Uiso 0.0633 16 0.5 d . . .
C1 C 0.099961 0.099961 0.099961 Uiso 0.0633 16 0.5 d . . .
C2 C 0.107712 0.081025 0.081025 Uiso 0.0633 48 0.1667 d . . .
C3 C 0.131522 0.100084 0.131522 Uiso 0.0633 48 0.5 d . . .
C4 C 0.1387 0.073602 0.1387 Uiso 0.0633 48 0.5 d . . .
N2 N 0.11224 0.11224 0.11224 Uiso 0.0633 16 0.5 d . . .
C5 C 0.128299 0.128299 0.128299 Uiso 0.0633 16 0.5 d . . .
C6 C 0.120548 0.147341 0.147341 Uiso 0.0633 48 0.1667 d . . .
C7 C 0.096803 0.128299 0.096803 Uiso 0.0633 48 0.5 d . . .
C8 C 0.08956 0.154658 0.08956 Uiso 0.0633 48 0.5 d . . .
N3 N 0.21139 0.21139 0.21139 Uiso 0.0633 16 0.5 d . . .
C9 C 0.176289 0.176289 0.20277 Uiso 0.0633 48 0.1667 d . . .
C10 C 0.195454 0.226827 0.226827 Uiso 0.0633 48 0.5 d . . .
C11 C 0.168972 0.23407 0.23407 Uiso 0.0633 48 0.5 d . . .
C12 C 0.195331 0.195331 0.195331 Uiso 0.0633 16 0.5 d . . .
N6 N 0.1961 0.1961 0.1961 Uiso 0.0633 16 0.5 d . . .
C21 C 0.212159 0.212159 0.212159 Uiso 0.0633 16 0.5 d . . .
C22 C 0.204408 0.231201 0.231201 Uiso 0.0633 48 0.1667 d . . .
C23 C 0.180663 0.212159 0.180663 Uiso 0.0633 48 0.5 d . . .
C24 C 0.17342 0.238518 0.17342 Uiso 0.0633 48 0.5 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
O3 Si2 O27 26_556 . 39_656 108.0(15)
O3 Si2 O69 26_556 . 3_656 114.0(16)
O3 Si2 O68 26_556 . 21_556 112.7(17)
O27 Si2 O69 39_656 . 3_656 112.0(15)
O27 Si2 O68 39_656 . 21_556 106.8(15)
O69 Si2 O68 3_656 . 21_556 103.2(16)
O3 Al2 O27 26_556 . 39_656 108.0(15)
O3 Al2 O69 26_556 . 3_656 114.0(16)
O3 Al2 O68 26_556 . 21_556 112.7(17)
O27 Al2 O69 39_656 . 3_656 112.0(15)
O27 Al2 O68 39_656 . 21_556 106.8(15)
O69 Al2 O68 3_656 . 21_556 103.2(16)
O35 Si3 O36 78_655 . 61_556 111.8(14)
O35 Si3 O38 78_655 . 92_656 110.5(11)
O35 Si3 O44 78_655 . 69_556 109.6(15)
O36 Si3 O38 61_556 . 92_656 108.4(12)
O36 Si3 O44 61_556 . 69_556 107.2(11)
O38 Si3 O44 92_656 . 69_556 109.2(15)
O35 Al3 O36 78_655 . 61_556 111.8(14)
O35 Al3 O38 78_655 . 92_656 110.5(11)
O35 Al3 O44 78_655 . 69_556 109.6(15)
O36 Al3 O38 61_556 . 92_656 108.4(12)
O36 Al3 O44 61_556 . 69_556 107.2(11)
O38 Al3 O44 92_656 . 69_556 109.2(15)
O1 Si4 O4 23_655 . . 110.3(14)
O1 Si4 O70 23_655 . . 105.9(13)
O1 Si4 O66 23_655 . . 108.5(17)
O4 Si4 O70 . . . 110.0(14)
O4 Si4 O66 . . . 109.1(16)
O70 Si4 O66 . . . 113.0(18)
O1 Al4 O4 23_655 . . 110.3(14)
O1 Al4 O70 23_655 . . 105.9(13)
O1 Al4 O66 23_655 . . 108.5(17)
O4 Al4 O70 . . . 110.0(14)
O4 Al4 O66 . . . 109.1(16)
O70 Al4 O66 . . . 113.0(18)
O1 Si8 O2 26_556 . 28_655 111.7(14)
O1 Si8 O26 26_556 . 31_556 106.8(13)
O1 Si8 O69 26_556 . 21_556 107.1(14)
O2 Si8 O26 28_655 . 31_556 108.8(14)
O2 Si8 O69 28_655 . 21_556 110.8(14)
O26 Si8 O69 31_556 . 21_556 111.6(15)
O1 Al8 O2 26_556 . 28_655 111.7(14)
O1 Al8 O26 26_556 . 31_556 106.8(13)
O1 Al8 O69 26_556 . 21_556 107.1(14)
O2 Al8 O26 28_655 . 31_556 108.8(14)
O2 Al8 O69 28_655 . 21_556 110.8(14)
O26 Al8 O69 31_556 . 21_556 111.6(15)
O5 Si9 O9 . . 28_655 114.2(13)
O5 Si9 O45 . . . 106.6(14)
O5 Si9 O57 . . . 109.5(16)
O9 Si9 O45 28_655 . . 107.1(16)
O9 Si9 O57 28_655 . . 108.7(16)
O45 Si9 O57 . . . 110.8(16)
O5 Al9 O9 . . 28_655 114.2(13)
O5 Al9 O45 . . . 106.6(14)
O5 Al9 O57 . . . 109.5(16)
O9 Al9 O45 28_655 . . 107.1(16)
O9 Al9 O57 28_655 . . 108.7(16)
O45 Al9 O57 . . . 110.8(16)
O5 Si10 O6 . . . 112.4(11)
O5 Si10 O14 . . 5_555 101.2(9)
O5 Si10 O56 . . 4_566 106.4(13)
O6 Si10 O14 . . 5_555 117.3(12)
O6 Si10 O56 . . 4_566 112.8(14)
O14 Si10 O56 5_555 . 4_566 105.5(13)
O5 Al10 O6 . . . 112.4(11)
O5 Al10 O14 . . 5_555 101.2(9)
O5 Al10 O56 . . 4_566 106.4(13)
O6 Al10 O14 . . 5_555 117.3(12)
O6 Al10 O56 . . 4_566 112.8(14)
O14 Al10 O56 5_555 . 4_566 105.5(13)
O6 Si11 O7 . . . 104.6(13)
O6 Si11 O15 . . 5_555 109.0(15)
O6 Si11 O58 . . . 117.1(18)
O7 Si11 O15 . . 5_555 103.0(13)
O7 Si11 O58 . . . 110.9(17)
O15 Si11 O58 5_555 . . 111.2(16)
O6 Al11 O7 . . . 104.6(13)
O6 Al11 O15 . . 5_555 109.0(15)
O6 Al11 O58 . . . 117.1(18)
O7 Al11 O15 . . 5_555 103.0(13)
O7 Al11 O58 . . . 110.9(17)
O15 Al11 O58 5_555 . . 111.2(16)
O7 Si12 O8 . . . 106.0(14)
O7 Si12 O46 . . . 109.3(15)
O7 Si12 O59 . . . 111.0(17)
O8 Si12 O46 . . . 109.0(16)
O8 Si12 O59 . . . 112.9(17)
O46 Si12 O59 . . . 108.5(17)
O7 Al12 O8 . . . 106.0(14)
O7 Al12 O46 . . . 109.3(15)
O7 Al12 O59 . . . 111.0(17)
O8 Al12 O46 . . . 109.0(16)
O8 Al12 O59 . . . 112.9(17)
O46 Al12 O59 . . . 108.5(17)
O8 Si13 O42 . . . 112.3(16)
O8 Si13 O47 . . . 108.1(16)
O8 Si13 O60 . . . 109.3(16)
O42 Si13 O47 . . . 107.8(17)
O42 Si13 O60 . . . 111(2)
O47 Si13 O60 . . . 108(2)
O8 Al13 O42 . . . 112.3(16)
O8 Al13 O47 . . . 108.1(16)
O8 Al13 O60 . . . 109.3(16)
O42 Al13 O47 . . . 107.8(17)
O42 Al13 O60 . . . 111(2)
O47 Al13 O60 . . . 108(2)
O10 Si14 O11 . . 43_555 114.1(15)
O10 Si14 O24 . . 33_666 109.3(15)
O10 Si14 O41 . . . 106.9(15)
O11 Si14 O24 43_555 . 33_666 109.8(14)
O11 Si14 O41 43_555 . . 109.9(16)
O24 Si14 O41 33_666 . . 106.4(15)
O10 Al14 O11 . . 43_555 114.1(15)
O10 Al14 O24 . . 33_666 109.3(15)
O10 Al14 O41 . . . 106.9(15)
O11 Al14 O24 43_555 . 33_666 109.8(14)
O11 Al14 O41 43_555 . . 109.9(16)
O24 Al14 O41 33_666 . . 106.4(15)
O12 Si15 O13 43_555 . . 111.1(15)
O12 Si15 O15 43_555 . 48_555 110.6(14)
O12 Si15 O39 43_555 . 20_565 111.6(15)
O13 Si15 O15 . . 48_555 109.5(15)
O13 Si15 O39 . . 20_565 106.9(15)
O15 Si15 O39 48_555 . 20_565 107.0(14)
O12 Al15 O13 43_555 . . 111.1(15)
O12 Al15 O15 43_555 . 48_555 110.6(14)
O12 Al15 O39 43_555 . 20_565 111.6(15)
O13 Al15 O15 . . 48_555 109.5(15)
O13 Al15 O39 . . 20_565 106.9(15)
O15 Al15 O39 48_555 . 20_565 107.0(14)
O11 Si16 O12 43_555 . 10_656 106.8(14)
O11 Si16 O40 43_555 . 67_655 112.5(15)
O11 Si16 O48 43_555 . 10_656 108.7(16)
O12 Si16 O40 10_656 . 67_655 110.5(15)
O12 Si16 O48 10_656 . 10_656 108.3(14)
O40 Si16 O48 67_655 . 10_656 109.8(16)
Al16 Al16 O11 46_656 . 43_555 123.0(12)
Al16 Al16 O12 46_656 . 10_656 85.6(10)
Al16 Al16 O40 46_656 . 67_655 24.9(10)
Al16 Al16 O48 46_656 . 10_656 119.7(13)
O11 Al16 O12 43_555 . 10_656 106.8(14)
O11 Al16 O40 43_555 . 67_655 112.5(15)
O11 Al16 O48 43_555 . 10_656 108.7(16)
O12 Al16 O40 10_656 . 67_655 110.5(15)
O12 Al16 O48 10_656 . 10_656 108.3(14)
O40 Al16 O48 67_655 . 10_656 109.8(16)
O10 Si17 O13 43_555 . 7_665 112.3(15)
O10 Si17 O14 43_555 . 41_665 112.1(14)
O10 Si17 O25 43_555 . 14_666 110.8(15)
O13 Si17 O14 7_665 . 41_665 106.3(14)
O13 Si17 O25 7_665 . 14_666 106.0(13)
O14 Si17 O25 41_665 . 14_666 109.0(13)
O10 Al17 O13 43_555 . 7_665 112.3(15)
O10 Al17 O14 43_555 . 41_665 112.1(14)
O10 Al17 O25 43_555 . 14_666 110.8(15)
O13 Al17 O14 7_665 . 41_665 106.3(14)
O13 Al17 O25 7_665 . 14_666 106.0(13)
O14 Al17 O25 41_665 . 14_666 109.0(13)
O3 Si18 O17 11_566 . 11_566 109.7(14)
O3 Si18 O29 11_566 . 18_655 109.1(14)
O3 Si18 O50 11_566 . 17_556 111.2(16)
O17 Si18 O29 11_566 . 18_655 110.7(15)
O17 Si18 O50 11_566 . 17_556 109.6(15)
O29 Si18 O50 18_655 . 17_556 106.5(15)
O3 Al18 O17 11_566 . 11_566 109.7(14)
O3 Al18 O29 11_566 . 18_655 109.1(14)
O3 Al18 O50 11_566 . 17_556 111.2(16)
O17 Al18 O29 11_566 . 18_655 110.7(15)
O17 Al18 O50 11_566 . 17_556 109.6(15)
O29 Al18 O50 18_655 . 17_556 106.5(15)
O9 Si19 O16 . . . 111.2(13)
O9 Si19 O49 . . . 109.1(16)
O9 Si19 O61 . . . 110.5(16)
O16 Si19 O49 . . . 107.5(15)
O16 Si19 O61 . . . 110.6(16)
O49 Si19 O61 . . . 108.0(16)
O9 Al19 O16 . . . 111.2(13)
O9 Al19 O49 . . . 109.1(16)
O9 Al19 O61 . . . 110.5(16)
O16 Al19 O49 . . . 107.5(15)
O16 Al19 O61 . . . 110.6(16)
O49 Al19 O61 . . . 108.0(16)
O4 Si20 O16 36_556 . . 110.7(14)
O4 Si20 O18 36_556 . 20_565 109.3(15)
O4 Si20 O62 36_556 . . 111.8(16)
O16 Si20 O18 . . 20_565 106.6(13)
O16 Si20 O62 . . . 111.2(16)
O18 Si20 O62 20_565 . . 107.0(14)
O4 Al20 O16 36_556 . . 110.7(14)
O4 Al20 O18 36_556 . 20_565 109.3(15)
O4 Al20 O62 36_556 . . 111.8(16)
O16 Al20 O18 . . 20_565 106.6(13)
O16 Al20 O62 . . . 111.2(16)
O18 Al20 O62 20_565 . . 107.0(14)
O2 Si21 O17 9_555 . 13_556 111.3(14)
O2 Si21 O18 9_555 . 27_565 109.5(14)
O2 Si21 O28 9_555 . 2_665 110.4(14)
O17 Si21 O18 13_556 . 27_565 107.4(13)
O17 Si21 O28 13_556 . 2_665 111.9(15)
O18 Si21 O28 27_565 . 2_665 106.2(13)
O2 Al21 O17 9_555 . 13_556 111.3(14)
O2 Al21 O18 9_555 . 27_565 109.5(14)
O2 Al21 O28 9_555 . 2_665 110.4(14)
O17 Al21 O18 13_556 . 27_565 107.4(13)
O17 Al21 O28 13_556 . 2_665 111.9(15)
O18 Al21 O28 27_565 . 2_665 106.2(13)
O19 Si22 O20 . . . 109.4(14)
O19 Si22 O28 . . 17_556 109.6(14)
O19 Si22 O31 . . 94_656 109.1(13)
O20 Si22 O28 . . 17_556 112.0(13)
O20 Si22 O31 . . 94_656 108.9(14)
O28 Si22 O31 17_556 . 94_656 107.8(13)
O19 Al22 O20 . . . 109.4(14)
O19 Al22 O28 . . 17_556 109.6(14)
O19 Al22 O31 . . 94_656 109.1(13)
O20 Al22 O28 . . 17_556 112.0(13)
O20 Al22 O31 . . 94_656 108.9(14)
O28 Al22 O31 17_556 . 94_656 107.8(13)
O21 Si23 O22 . . . 113.9(16)
O21 Si23 O24 . . 27_565 110.1(14)
O21 Si23 O35 . . 68_565 109.2(15)
O22 Si23 O24 . . 27_565 111.4(15)
O22 Si23 O35 . . 68_565 104.2(13)
O24 Si23 O35 27_565 . 68_565 107.8(14)
O21 Al23 O22 . . . 113.9(16)
O21 Al23 O24 . . 27_565 110.1(14)
O21 Al23 O35 . . 68_565 109.2(15)
O22 Al23 O24 . . 27_565 111.4(15)
O22 Al23 O35 . . 68_565 104.2(13)
O24 Al23 O35 27_565 . 68_565 107.8(14)
O19 Si24 O21 . . . 109.5(14)
O19 Si24 O29 . . 17_556 111.9(14)
O19 Si24 O37 . . 74_556 108.4(13)
O21 Si24 O29 . . 17_556 110.7(14)
O21 Si24 O37 . . 74_556 112.9(15)
O29 Si24 O37 17_556 . 74_556 103.2(13)
Si24 Al24 O19 . . . 0
Si24 Al24 O21 . . . 0
Si24 Al24 O29 . . 17_556 0
Si24 Al24 O37 . . 74_556 0
O19 Al24 O21 . . . 109.5(14)
O19 Al24 O29 . . 17_556 111.9(14)
O19 Al24 O37 . . 74_556 108.4(13)
O21 Al24 O29 . . 17_556 110.7(14)
O21 Al24 O37 . . 74_556 112.9(15)
O29 Al24 O37 17_556 . 74_556 103.2(13)
O23 Si25 O26 . . 25_666 112.0(15)
O23 Si25 O34 . . 35_655 109.1(13)
O23 Si25 O51 . . 1_655 110.8(16)
O26 Si25 O34 25_666 . 35_655 107.6(12)
O26 Si25 O51 25_666 . 1_655 108.9(14)
O34 Si25 O51 35_655 . 1_655 108.2(14)
O23 Al25 O26 . . 25_666 112.0(15)
O23 Al25 O34 . . 35_655 109.1(13)
O23 Al25 O51 . . 1_655 110.8(16)
O26 Al25 O34 25_666 . 35_655 107.6(12)
O26 Al25 O51 25_666 . 1_655 108.9(14)
O34 Al25 O51 35_655 . 1_655 108.2(14)
O23 Si26 O27 28_655 . 4_566 109.4(15)
O23 Si26 O33 28_655 . 43_555 105.8(14)
O23 Si26 O52 28_655 . . 112.8(17)
O27 Si26 O33 4_566 . 43_555 105.9(13)
O27 Si26 O52 4_566 . . 109.9(16)
O33 Si26 O52 43_555 . . 112.8(17)
O23 Al26 O27 28_655 . 4_566 109.4(15)
O23 Al26 O33 28_655 . 43_555 105.8(14)
O23 Al26 O52 28_655 . . 112.8(17)
O27 Al26 O33 4_566 . 43_555 105.9(13)
O27 Al26 O52 4_566 . . 109.9(16)
O33 Al26 O52 43_555 . . 112.8(17)
O30 Si27 O32 . . 17_556 110.3(14)
O30 Si27 O43 . . 20_565 108.2(14)
O30 Si27 O54 . . 1_655 110.7(16)
O32 Si27 O43 17_556 . 20_565 108.1(14)
O32 Si27 O54 17_556 . 1_655 107.7(16)
O43 Si27 O54 20_565 . 1_655 111.9(18)
O30 Al27 O32 . . 17_556 110.3(14)
O30 Al27 O43 . . 20_565 108.2(14)
O30 Al27 O54 . . 1_655 110.7(16)
O32 Al27 O43 17_556 . 20_565 108.1(14)
O32 Al27 O54 17_556 . 1_655 107.7(16)
O43 Al27 O54 20_565 . 1_655 111.9(18)
O30 Si28 O31 . . 43_555 108.9(15)
O30 Si28 O33 . . 44_656 108.0(14)
O30 Si28 O53 . . 1_655 113.1(17)
O31 Si28 O33 43_555 . 44_656 107.4(13)
O31 Si28 O53 43_555 . 1_655 108.7(16)
O33 Si28 O53 44_656 . 1_655 110.6(16)
O30 Al28 O31 . . 43_555 108.9(15)
O30 Al28 O33 . . 44_656 108.0(14)
O30 Al28 O53 . . 1_655 113.1(17)
O31 Al28 O33 43_555 . 44_656 107.4(13)
O31 Al28 O53 43_555 . 1_655 108.7(16)
O33 Al28 O53 44_656 . 1_655 110.6(16)
O20 Si29 O22 42_566 . 42_566 110.1(13)
O20 Si29 O25 42_566 . 20_565 105.8(11)
O20 Si29 O32 42_566 . 78_644 110.1(13)
O22 Si29 O25 42_566 . 20_565 112.8(13)
O22 Si29 O32 42_566 . 78_644 110.0(11)
O25 Si29 O32 20_565 . 78_644 108.0(11)
O20 Al29 O22 42_566 . 42_566 110.1(13)
O20 Al29 O25 42_566 . 20_565 105.8(11)
O20 Al29 O32 42_566 . 78_644 110.1(13)
O22 Al29 O25 42_566 . 20_565 112.8(13)
O22 Al29 O32 42_566 . 78_644 110.0(11)
O25 Al29 O32 20_565 . 78_644 108.0(11)
O34 Si5 O34 3_656 . 65_445 107.7(11)
O34 Si5 O55 3_656 . 3_656 109.4(7)
O34 Si5 O55 3_656 . 65_445 109.3(11)
O34 Si5 O55 65_445 . 3_656 109.3(11)
O34 Si5 O55 65_445 . 65_445 109.4(7)
O55 Si5 O55 3_656 . 65_445 111.6(12)
O34 Al5 O34 3_656 . 65_445 107.7(11)
O34 Al5 O55 3_656 . 3_656 109.4(7)
O34 Al5 O55 3_656 . 65_445 109.3(11)
O34 Al5 O55 65_445 . 3_656 109.3(11)
O34 Al5 O55 65_445 . 65_445 109.4(7)
O55 Al5 O55 3_656 . 65_445 111.6(12)
O36 Si6 O36 10_655 . 61_555 109.4(13)
O36 Si6 O37 10_655 . 10_655 112.0(15)
O36 Si6 O37 10_655 . 61_555 106.4(10)
O36 Si6 O37 61_555 . 10_655 106.4(10)
O36 Si6 O37 61_555 . 61_555 112.0(15)
O37 Si6 O37 10_655 . 61_555 110.9(15)
O36 Al6 O36 10_655 . 61_555 109.4(13)
O36 Al6 O37 10_655 . 10_655 112.0(15)
O36 Al6 O37 10_655 . 61_555 106.4(10)
O36 Al6 O37 61_555 . 10_655 106.4(10)
O36 Al6 O37 61_555 . 61_555 112.0(15)
O37 Al6 O37 10_655 . 61_555 110.9(15)
O38 Si7 O38 54_566 . 13_556 106.1(12)
O38 Al7 O38 54_566 . 13_556 106.1(12)
O38 Al7 O63 54_566 . 51_656 106.9(11)
O38 Al7 O63 54_566 . 22_565 116.1(11)
O38 Al7 O63 13_556 . 51_656 116.1(11)
O38 Al7 O63 13_556 . 22_565 106.9(11)
O63 Al7 O63 51_656 . 22_565 105.1(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Si1 O67 . 4_566 1.63(3)
Si1 O70 . 4_566 1.64(2)
Si1 O64 . 22_565 1.65(2)
Al1 Al1 . 27_575 2.92(3)
Al1 O67 . 4_566 1.63(3)
Al1 O70 . 4_566 1.64(2)
Al1 O65 . 3_666 1.682(18)
Al1 O64 . 22_565 1.65(2)
Si2 O3 . 26_556 1.63(2)
Si2 O27 . 39_656 1.66(2)
Si2 O69 . 3_656 1.62(3)
Si2 O68 . 21_556 1.62(3)
Al2 O3 . 26_556 1.63(2)
Al2 O27 . 39_656 1.66(2)
Al2 O69 . 3_656 1.62(3)
Al2 O68 . 21_556 1.62(3)
Si3 O35 . 78_655 1.596(17)
Si3 O36 . 61_556 1.65(2)
Si3 O38 . 92_656 1.65(2)
Si3 O44 . 69_556 1.65(2)
Al3 O35 . 78_655 1.596(17)
Al3 O36 . 61_556 1.65(2)
Al3 O38 . 92_656 1.65(2)
Al3 O44 . 69_556 1.65(2)
Si4 O1 . 23_655 1.63(2)
Si4 O4 . . 1.66(2)
Si4 O70 . . 1.64(2)
Si4 O66 . . 1.66(2)
Al4 O1 . 23_655 1.63(2)
Al4 O4 . . 1.66(2)
Al4 O70 . . 1.64(2)
Al4 O66 . . 1.66(2)
Si8 O1 . 26_556 1.64(2)
Si8 O2 . 28_655 1.65(2)
Si8 O26 . 31_556 1.62(2)
Si8 O69 . 21_556 1.64(2)
Al8 O1 . 26_556 1.64(2)
Al8 O2 . 28_655 1.65(2)
Al8 O26 . 31_556 1.62(2)
Al8 O69 . 21_556 1.64(2)
Si9 O5 . . 1.62(2)
Si9 O9 . 28_655 1.66(2)
Si9 O45 . . 1.66(3)
Si9 O57 . . 1.651(18)
Al9 O5 . . 1.62(2)
Al9 O9 . 28_655 1.66(2)
Al9 O45 . . 1.66(3)
Al9 O57 . . 1.651(18)
Si10 O5 . . 1.674(16)
Si10 O6 . . 1.573(13)
Si10 O14 . 5_555 1.649(18)
Si10 O56 . 4_566 1.648(16)
Al10 O5 . . 1.674(16)
Al10 O6 . . 1.573(13)
Al10 O14 . 5_555 1.649(18)
Al10 O56 . 4_566 1.648(16)
Si11 O6 . . 1.60(2)
Si11 O7 . . 1.68(2)
Si11 O15 . 5_555 1.67(2)
Si11 O58 . . 1.59(2)
Al11 O6 . . 1.60(2)
Al11 O7 . . 1.68(2)
Al11 O15 . 5_555 1.67(2)
Al11 O58 . . 1.59(2)
Si12 O7 . . 1.62(2)
Si12 O8 . . 1.63(2)
Si12 O46 . . 1.66(3)
Si12 O59 . . 1.64(2)
Al12 O7 . . 1.62(2)
Al12 O8 . . 1.63(2)
Al12 O46 . . 1.66(3)
Al12 O59 . . 1.64(2)
Si13 O8 . . 1.63(2)
Si13 O42 . . 1.63(3)
Si13 O47 . . 1.67(3)
Si13 O60 . . 1.63(2)
Al13 O8 . . 1.63(2)
Al13 O42 . . 1.63(3)
Al13 O47 . . 1.67(3)
Al13 O60 . . 1.63(2)
Si14 O10 . . 1.64(2)
Si14 O11 . 43_555 1.64(2)
Si14 O24 . 33_666 1.63(2)
Si14 O41 . . 1.63(3)
Al14 O10 . . 1.64(2)
Al14 O11 . 43_555 1.64(2)
Al14 O24 . 33_666 1.63(2)
Al14 O41 . . 1.63(3)
Si15 O12 . 43_555 1.62(2)
Si15 O13 . . 1.61(2)
Si15 O15 . 48_555 1.65(2)
Si15 O39 . 20_565 1.63(3)
Al15 O12 . 43_555 1.62(2)
Al15 O13 . . 1.61(2)
Al15 O15 . 48_555 1.65(2)
Al15 O39 . 20_565 1.63(3)
Si16 O11 . 43_555 1.67(2)
Si16 O12 . 10_656 1.65(2)
Si16 O40 . 67_655 1.61(3)
Si16 O48 . 10_656 1.67(3)
Al16 O11 . 43_555 1.67(2)
Al16 O12 . 10_656 1.65(2)
Al16 O40 . 67_655 1.61(3)
Al16 O48 . 10_656 1.67(3)
Si17 O10 . 43_555 1.60(2)
Si17 O13 . 7_665 1.65(2)
Si17 O14 . 41_665 1.63(2)
Si17 O25 . 14_666 1.65(2)
Al17 O10 . 43_555 1.60(2)
Al17 O13 . 7_665 1.65(2)
Al17 O14 . 41_665 1.63(2)
Al17 O25 . 14_666 1.65(2)
Si18 O3 . 11_566 1.66(2)
Si18 O17 . 11_566 1.63(2)
Si18 O29 . 18_655 1.60(2)
Si18 O50 . 17_556 1.62(3)
Al18 O3 . 11_566 1.66(2)
Al18 O17 . 11_566 1.63(2)
Al18 O29 . 18_655 1.60(2)
Al18 O50 . 17_556 1.62(3)
Si19 O9 . . 1.66(2)
Si19 O16 . . 1.60(2)
Si19 O49 . . 1.65(3)
Si19 O61 . . 1.65(2)
Al19 O9 . . 1.66(2)
Al19 O16 . . 1.60(2)
Al19 O49 . . 1.65(3)
Al19 O61 . . 1.65(2)
Si20 O4 . 36_556 1.65(2)
Si20 O16 . . 1.61(2)
Si20 O18 . 20_565 1.64(2)
Si20 O62 . . 1.64(2)
Al20 Al20 . 26_556 2.98(3)
Al20 O4 . 36_556 1.65(2)
Al20 O16 . . 1.61(2)
Al20 O18 . 20_565 1.64(2)
Al20 O62 . . 1.64(2)
Si21 O2 . 9_555 1.65(2)
Si21 O17 . 13_556 1.65(2)
Si21 O18 . 27_565 1.65(2)
Si21 O28 . 2_665 1.62(2)
Al21 O2 . 9_555 1.65(2)
Al21 O17 . 13_556 1.65(2)
Al21 O18 . 27_565 1.65(2)
Al21 O28 . 2_665 1.62(2)
Si22 O19 . . 1.63(2)
Si22 O20 . . 1.647(18)
Si22 O28 . 17_556 1.61(2)
Si22 O31 . 94_656 1.65(2)
Al22 O19 . . 1.63(2)
Al22 O20 . . 1.647(18)
Al22 O28 . 17_556 1.61(2)
Al22 O31 . 94_656 1.65(2)
Si23 O21 . . 1.62(2)
Si23 O22 . . 1.65(2)
Si23 O24 . 27_565 1.62(2)
Si23 O35 . 68_565 1.67(2)
Al23 O21 . . 1.62(2)
Al23 O22 . . 1.65(2)
Al23 O24 . 27_565 1.62(2)
Al23 O35 . 68_565 1.67(2)
Si24 O19 . . 1.63(2)
Si24 O21 . . 1.64(2)
Si24 O29 . 17_556 1.63(2)
Si24 O37 . 74_556 1.62(2)
Al24 O19 . . 1.63(2)
Al24 O21 . . 1.64(2)
Al24 O29 . 17_556 1.63(2)
Al24 O37 . 74_556 1.62(2)
Si25 O23 . . 1.63(2)
Si25 O26 . 25_666 1.62(2)
Si25 O34 . 35_655 1.62(2)
Si25 O51 . 1_655 1.65(2)
Al25 O23 . . 1.63(2)
Al25 O26 . 25_666 1.62(2)
Al25 O34 . 35_655 1.62(2)
Al25 O51 . 1_655 1.65(2)
Si26 O23 . 28_655 1.63(2)
Si26 O27 . 4_566 1.65(2)
Si26 O33 . 43_555 1.66(2)
Si26 O52 . . 1.61(2)
Al26 O23 . 28_655 1.63(2)
Al26 O27 . 4_566 1.65(2)
Al26 O33 . 43_555 1.66(2)
Al26 O52 . . 1.61(2)
Si27 O30 . . 1.65(2)
Si27 O32 . 17_556 1.65(2)
Si27 O43 . 20_565 1.62(3)
Si27 O54 . 1_655 1.63(2)
Al27 O30 . . 1.65(2)
Al27 O32 . 17_556 1.65(2)
Al27 O43 . 20_565 1.62(3)
Al27 O54 . 1_655 1.63(2)
Si28 O30 . . 1.65(2)
Si28 O31 . 43_555 1.65(2)
Si28 O33 . 44_656 1.65(2)
Si28 O53 . 1_655 1.60(2)
Al28 O30 . . 1.65(2)
Al28 O31 . 43_555 1.65(2)
Al28 O33 . 44_656 1.65(2)
Al28 O53 . 1_655 1.60(2)
Si29 O20 . 42_566 1.666(17)
Si29 O22 . 42_566 1.610(19)
Si29 O25 . 20_565 1.631(18)
Si29 O32 . 78_644 1.639(18)
Al29 O20 . 42_566 1.666(17)
Al29 O22 . 42_566 1.610(19)
Al29 O25 . 20_565 1.631(18)
Al29 O32 . 78_644 1.639(18)
Si5 O34 . 3_656 1.653(16)
Si5 O34 . 65_445 1.653(16)
Si5 O55 . 3_656 1.624(18)
Si5 O55 . 65_445 1.624(18)
Al5 O34 . 3_656 1.653(16)
Al5 O34 . 65_445 1.653(16)
Al5 O55 . 3_656 1.624(18)
Al5 O55 . 65_445 1.624(18)
Si6 O36 . 10_655 1.67(2)
Si6 O36 . 61_555 1.67(2)
Si6 O37 . 10_655 1.602(17)
Si6 O37 . 61_555 1.602(17)
Al6 O36 . 10_655 1.67(2)
Al6 O36 . 61_555 1.67(2)
Al6 O37 . 10_655 1.602(17)
Al6 O37 . 61_555 1.602(17)
Si7 O38 . 54_566 1.67(2)
Si7 O38 . 13_556 1.67(2)
Al7 O38 . 54_566 1.67(2)
Al7 O38 . 13_556 1.67(2)
Al7 O63 . 51_656 1.682(18)
Al7 O63 . 22_565 1.682(18)
loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
157.36048 157.02446
166.73881 158.67544
163.83701 160.34243
162.76080 162.02401
165.11927 163.72096
164.97402 165.43739
162.52866 167.18076
162.37598 168.96175
165.30887 170.79453
165.27148 172.69613
171.54070 174.68787
165.44192 176.79707
164.81951 179.05653
172.34214 181.50605
172.59023 184.19217
178.69803 187.16474
183.77805 190.46442
196.96701 194.08940
212.83833 197.91480
225.73353 201.52214
233.06145 203.94720
223.70300 203.71185
207.98291 199.94281
185.66964 193.80492
177.06001 187.54182
173.51095 182.45320
172.82326 178.69608
166.73967 175.98863
169.67543 174.01827
168.37572 172.54762
170.13242 171.41506
163.98918 170.51481
165.44427 169.77888
169.02107 169.16411
164.89885 168.64404
165.91876 168.20381
161.25793 167.83643
164.67875 167.53885
160.08983 167.30783
159.36554 167.13862
164.67645 167.02665
162.21957 166.96952
161.07056 166.96768
161.18789 167.02492
162.68937 167.14698
160.35909 167.33662
159.88321 167.60892
162.54538 167.97840
159.63435 168.46310
161.69885 169.08444
164.91647 169.86531
164.03644 170.82359
162.91968 171.95479
161.93481 173.19022
167.49454 174.30920
161.89888 174.81842
159.71411 174.01043
158.51688 171.58344
161.36743 168.23884
155.79911 165.01042
154.78267 162.38920
153.39898 160.38477
158.00969 158.85633
152.79184 157.66732
153.89687 156.71984
151.07466 155.95069
156.00425 155.32253
156.34238 154.81689
149.58766 154.42952
153.80186 154.16670
154.23520 154.03952
154.67235 154.05573
150.05595 154.21576
152.12486 154.51697
152.11965 154.95984
153.57978 155.55162
151.18929 156.29923
151.01968 157.22236
150.55075 158.34773
152.30937 159.70820
152.67472 161.34442
151.52063 163.30318
152.63652 165.62984
154.29817 168.34624
154.67588 171.39395
162.04074 174.50358
163.58817 176.95627
157.52673 177.41469
156.07202 174.58018
150.02218 168.85658
153.33625 162.36830
149.76771 156.79217
145.56352 152.54116
147.14254 149.40425
146.49274 147.06868
149.21844 145.28462
146.26911 143.87827
144.27598 142.73431
145.63738 141.77691
150.07863 140.95580
150.29189 140.23703
154.02660 139.59707
147.04756 139.01919
144.39357 138.49120
142.65806 138.00410
145.05675 137.55121
143.03959 137.12752
142.00732 136.72930
138.85758 136.35376
140.92770 135.99893
142.95714 135.66322
143.40478 135.34523
140.95757 135.04414
141.31419 134.75820
147.63625 134.48355
144.63800 134.21148
143.77332 133.92677
141.25056 133.61515
139.43210 133.28131
136.78943 132.94801
137.36052 132.63249
137.98832 132.33855
138.20103 132.06366
139.49334 131.80436
136.49347 131.55807
138.44755 131.32310
138.03273 131.09852
138.14314 130.88399
137.86500 130.67951
134.01514 130.48522
135.81743 130.30126
136.96313 130.12782
130.51129 129.96509
130.39205 129.81347
137.99360 129.67367
137.63703 129.54681
135.38555 129.43453
138.86918 129.33968
135.38362 129.27039
135.46812 129.21104
133.58532 129.15692
134.77771 129.11299
131.30904 129.06334
127.57186 128.97878
135.46188 128.83371
131.84185 128.64263
129.83773 128.45576
132.04722 128.31147
131.00657 128.22211
134.43201 128.18931
130.03407 128.21569
132.18118 128.30923
131.57623 128.48498
133.96385 128.76588
132.12284 129.18102
134.22562 129.75606
129.22931 130.50998
132.38059 131.45203
136.80663 132.59114
134.69767 133.94292
132.84886 135.53261
129.98284 137.39547
133.92368 139.57553
133.63307 142.12003
139.76556 145.06273
147.75892 148.37823
152.87808 151.86956
157.29274 154.96377
161.58118 156.48162
155.73443 155.02172
150.23437 150.45914
143.36797 144.57921
135.16142 139.25963
131.68541 135.17639
133.77310 132.22014
128.98267 130.09329
130.70587 128.53815
128.96010 127.37266
125.74309 126.47583
127.57619 125.76889
128.89822 125.20076
128.84825 124.72910
124.83675 124.33410
123.63816 123.99894
128.12805 123.71166
128.80497 123.46378
125.01456 123.24934
126.42449 123.06416
126.14872 122.90523
127.23511 122.76996
127.44523 122.65479
122.54024 122.55284
123.36751 122.45166
120.30922 122.33774
124.39615 122.21278
118.81675 122.09836
122.99902 122.01529
124.60745 121.97703
123.71764 121.99064
126.05180 122.06519
120.95939 122.21549
124.12801 122.46381
125.03811 122.83890
125.59307 123.36996
123.96432 124.07725
125.19791 124.97572
124.13692 126.07857
121.11060 127.41422
121.89659 129.00181
126.31786 130.87732
124.28933 133.07925
124.31829 135.62970
125.86057 138.48678
121.85948 141.43285
118.52512 143.86752
127.31498 144.66436
121.28347 142.74457
123.34595 138.47646
122.59112 133.62280
123.31796 129.52933
122.38730 126.49534
119.15379 124.31434
120.15351 122.76768
124.15618 121.66744
122.34857 120.88889
121.97220 120.35394
121.73701 120.01315
122.93185 119.83353
122.27589 119.79332
119.63095 119.88038
121.97576 120.09064
119.74476 120.42607
120.82440 120.89100
115.50092 121.48452
122.25528 122.18090
123.91697 122.88866
127.12699 123.38625
124.44704 123.31020
126.43551 122.40997
118.41679 120.92407
121.63514 119.38823
115.81546 118.12908
117.72275 117.19518
119.48344 116.52768
117.43650 116.06206
117.74804 115.75435
113.82633 115.58024
118.36595 115.52754
118.26987 115.58804
118.94349 115.75686
116.91890 116.03356
118.77131 116.42262
115.76229 116.93269
120.12360 117.57302
120.24564 118.34402
120.58140 119.21402
123.09126 120.06827
124.70236 120.63156
125.73723 120.47721
125.56710 119.36565
119.78712 117.64470
117.87484 115.92298
116.16393 114.51908
119.46313 113.45788
118.90919 112.66117
118.26683 112.04919
120.74701 111.56322
116.13526 111.16378
115.20278 110.82493
117.94436 110.52961
119.34118 110.26642
117.09815 110.02763
117.11788 109.80784
112.27390 109.60329
112.60707 109.41127
111.19470 109.22953
114.15982 109.05685
115.07233 108.89249
116.96053 108.73599
112.33992 108.58706
112.99370 108.44574
116.46341 108.31254
115.81627 108.18922
110.81437 108.08311
111.90773 107.97585
115.64974 107.86773
110.75544 107.76867
115.94597 107.67978
113.77645 107.60224
116.50761 107.53729
112.30705 107.48643
116.46535 107.45151
114.31782 107.43481
112.31858 107.43893
111.46131 107.46648
114.96050 107.51907
113.94765 107.59585
114.28918 107.68560
116.84974 107.78393
117.52479 107.90425
114.42277 108.08181
113.57076 108.35480
114.74690 108.75759
112.08463 109.33066
113.17471 110.13069
113.90501 111.23424
115.82136 112.72971
113.34179 114.69676
111.73749 117.19340
114.36620 120.26734
115.38141 123.97228
113.02888 128.36713
118.60034 133.47678
122.34830 139.18803
128.34243 145.01216
130.97153 149.68417
128.54056 151.02920
128.50996 147.32912
121.92406 139.70906
117.52053 131.39255
116.34035 124.55290
113.95097 119.61088
113.17601 116.22764
112.78030 114.00132
113.77343 112.63282
114.94435 111.92662
114.57751 111.75652
113.60584 112.04192
113.39483 112.73691
109.60654 113.81972
117.84619 115.27442
119.20516 117.05327
115.84389 118.99474
119.55500 120.67222
118.07880 121.27724
117.29796 120.00623
119.37434 117.07059
116.87897 113.70082
115.31040 110.84987
114.59999 108.74007
117.12002 107.24973
118.60136 106.20834
118.10137 105.48336
119.93702 104.98324
115.56089 104.65059
119.73148 104.44926
115.48964 104.35700
121.70254 104.36120
116.86513 104.45561
119.41772 104.63721
119.91408 104.90197
118.86384 105.23970
120.21631 105.63513
117.80279 106.09403
113.23736 106.67279
114.77293 107.46264
114.93005 108.55914
115.23593 110.06850
115.68310 112.13141
115.78875 114.92931
116.21001 118.65694
115.70076 123.47563
117.03740 129.50272
121.90072 136.84471
123.50421 145.60950
133.31198 155.84187
134.98507 167.31454
146.58940 179.03530
161.30823 188.45040
160.68704 191.16967
157.24328 183.82699
140.78438 168.85434
134.69600 152.67794
128.91324 139.43777
127.69485 129.82781
125.87425 123.13764
123.51482 118.52875
119.78200 115.36816
115.40890 113.22933
114.66498 111.83458
115.26650 111.00630
113.70817 110.63090
116.09778 110.63075
116.51802 110.93396
116.39336 111.42944
119.31312 111.90743
117.11189 112.07088
119.20205 111.79298
115.38756 111.38057
115.49933 111.29204
114.13023 111.78990
113.71132 112.99933
111.76818 115.03917
114.81856 118.07202
111.51710 122.27404
120.14475 127.78827
122.26414 134.72218
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