#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:50:42 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134163.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_7134163
loop_
_publ_author_name
'Guo, Jian'
'Nie, Chenyang'
'Li, Shitai'
'Yan, Nana'
'Guo, Peng'
'Liu, Zhongmin'
_publ_section_title
;
 Revealing the CO₂ adsorption blocking mechanism in flexible
 low-silica small-pore zeolites via three-dimensional electron
 diffraction.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2568
_journal_page_last               2571
_journal_paper_doi               10.1039/d4cc06791f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'Al5.8 Na5.873 O32 Si10.2'
_chemical_formula_weight         1090.03
_chemical_name_systematic        DH-Na-PHI
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.0620(16)
_cell_length_b                   13.126(3)
_cell_length_c                   8.1170(16)
_cell_measurement_reflns_used    2731
_cell_measurement_temperature    293
_cell_measurement_theta_max      63.2
_cell_measurement_theta_min      57.2
_cell_volume                     822.8(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.86
_diffrn_measurement_device_type  'JEOL 2100 Plus'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1902
_diffrn_reflns_av_unetI/netI     0.1753
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2730
_diffrn_reflns_theta_full        0.8
_diffrn_reflns_theta_max         0.8
_diffrn_reflns_theta_min         0.09
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.2053
_exptl_crystal_description       prism
_reflns_number_gt                555
_reflns_number_total             913
_cod_data_source_file            d4cc06791f2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7134160--7134163.cif.'
_cod_original_formula_sum        'Al5.80 O32 Si10.20, 5.873(Na)'
_cod_database_code               7134163
_jana_m40_file
;
   21    0    0    1    0
 11.54484 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
si1       2  2     0.637500 0.455230 0.361790 0.911551
 0.016430 0.038480 0.030170-0.015700 0.014290 0.000320      0000000000
si2       2  2     0.637500 0.505369 0.557298 0.733219
 0.019300 0.046100 0.024280-0.007710 0.000110 0.002910      0000000000
si3       2  2     0.637500 0.067399 0.366313 0.694396
 0.020740 0.050840 0.052490 0.008660 0.029350 0.020150      0000000000
si4       2  2     0.637500 0.792337 0.523232 0.578336
 0.031110 0.035460 0.030390 0.003060 0.019360 0.003770      0000000000
al1       4  2     0.362500 0.455230 0.361790 0.911551
 0.016430 0.038480 0.030170-0.015700 0.014290 0.000320      0000000000
al2       4  2     0.362500 0.505369 0.557298 0.733219
 0.019300 0.046100 0.024280-0.007710 0.000110 0.002910      0000000000
al3       4  2     0.362500 0.067399 0.366313 0.694396
 0.020740 0.050840 0.052490 0.008660 0.029350 0.020150      0000000000
al4       4  2     0.362500 0.792337 0.523232 0.578336
 0.031110 0.035460 0.030390 0.003060 0.019360 0.003770      0000000000
o1        1  2     0.500000-0.006483 0.250000 0.691237
 0.034630 0.040710 0.035460 0.000000 0.020400 0.000000      0000000000
o2        1  2     1.000000 0.878849 0.608062 0.488275
 0.041170 0.052250 0.048350-0.000400 0.035810 0.012270      0000000000
o3        1  2     1.000000 0.461926 0.635511 0.870308
 0.055650 0.044830 0.027710 0.004650 0.011270 0.010520      0000000000
o4        1  2     1.000000 0.245328 0.380348 0.866473
 0.064910 0.075190 0.043240 0.000470 0.010720-0.019970      0000000000
o5        1  2     1.000000-0.070078 0.448166 0.725509
 0.042050 0.042910 0.045650 0.012920 0.026660-0.006280      0000000000
o6        1  2     1.000000 0.668727 0.442342 0.441785
 0.026210 0.099660 0.017590 0.014300 0.006260-0.011910      0000000000
o7        1  2     1.000000 0.680403 0.591297 0.680928
 0.020690 0.046860 0.071260 0.016260 0.020360 0.018910      0000000000
o8        1  2     1.000000 0.545657 0.444861 0.821360
 0.067580 0.035640 0.054330-0.017020 0.019290 0.014090      0000000000
o9        1  2     0.500000 0.493837 0.250000 0.834787
 0.062950 0.041760 0.048750 0.000000 0.047490 0.000000      0000000000
na3       3  2     0.455060-0.135209 0.486297 0.988688
 0.082450 0.202490 0.038960 0.073050-0.036170-0.089920      0000000000
na4       3  2     0.304125 0.293757 0.250000 0.479253
 1.562390 0.038730 2.000000 0.000000 1.780680 0.000000      0000000000
na1       3  2     0.209090 0.657359 0.250000 0.627711
 0.020970 0.317690-0.016530 0.000000-0.000030 0.000000      0000000000
na2       3  2     0.500000 0.162094 0.750000 0.741419
 0.125110 0.756500 0.557030 0.000000 0.029100 0.000000      0000000000
--------------------------   s.u. block   --------------------------------------
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
si1                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
si2                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
si3                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
si4                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
al1                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
al2                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
al3                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
al4                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o1                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o2                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o3                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o4                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o5                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o6                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o7                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o8                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o9                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
na3                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
na4                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
na1                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
na2                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
#--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title
cell 8.062 13.126 8.117 90 106.693 90
esdcell 0.0016 0.0026 0.0016 0 0.03 0
spgroup P21/m 11 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z
symmetry -x -y -z
symmetry x -y+1/2 z
unitsnumb 4
atlist O8 Si2.5 Na1.5 Al1.5
formtab -62
atom O atradius 0.74 color 254003000
atom Si atradius 1.18 color 27059250
atom Na atradius 1.91 color 249220060
atom Al atradius 1.43 color 129178214
roundmethod 1
end
*******************************************************************************
refine
  cycles 1 siglevel 2
  fixed all *
end refine
fourier
end fourier
dist
  angles 1 include 3
end dist
contour
end contour
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-y+1/2,z
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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
si1 Si 0.45523 0.36179 0.911551 Uani 0.0268 4 0.6375 d . . .
si2 Si 0.505369 0.557298 0.733219 Uani 0.0312 4 0.6375 d . . .
si3 Si 0.067399 0.366313 0.694396 Uani 0.0374 4 0.6375 d . . .
si4 Si 0.792337 0.523232 0.578336 Uani 0.0301 4 0.6375 d . . .
al1 Al 0.45523 0.36179 0.911551 Uani 0.0268 4 0.3625 d . . .
al2 Al 0.505369 0.557298 0.733219 Uani 0.0312 4 0.3625 d . . .
al3 Al 0.067399 0.366313 0.694396 Uani 0.0374 4 0.3625 d . . .
al4 Al 0.792337 0.523232 0.578336 Uani 0.0301 4 0.3625 d . . .
o1 O -0.006483 0.25 0.691237 Uani 0.0348 2 1 d . . .
o2 O 0.878849 0.608062 0.488275 Uani 0.0425 4 1 d . . .
o3 O 0.461926 0.635511 0.870308 Uani 0.0429 4 1 d . . .
o4 O 0.245328 0.380348 0.866473 Uani 0.0621 4 1 d . . .
o5 O -0.070078 0.448166 0.725509 Uani 0.0406 4 1 d . . .
o6 O 0.668727 0.442342 0.441785 Uani 0.0478 4 1 d . . .
o7 O 0.680403 0.591297 0.680928 Uani 0.0448 4 1 d . . .
o8 O 0.545657 0.444861 0.82136 Uani 0.0521 4 1 d . . .
o9 O 0.493837 0.25 0.834787 Uani 0.0446 2 1 d . . .
na3 Na -0.135209 0.486297 0.988688 Uani 0.1192 4 0.4551 d . . .
na4 Na 0.293757 0.25 0.479253 Uani 0.9355 2 0.6082 d . . .
na1 Na 0.657359 0.25 0.627711 Uani 0.1075 2 0.4182 d . . .
na2 Na 0.162094 0.75 0.741419 Uani 0.4939 2 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_source
Al International_Tables_Vol_C
Na International_Tables_Vol_C
O International_Tables_Vol_C
Si International_Tables_Vol_C
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
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
_geom_angle_publ_flag
al1 si1 o4 . . . 0 ?
al1 si1 o8 . . . 0 ?
al1 si1 o9 . . . 0 ?
o4 si1 o8 . . . 111.854(17) ?
o4 si1 o9 . . . 109.870(13) ?
o8 si1 o9 . . . 105.759(14) ?
al2 si2 o3 . . . 0 ?
al2 si2 o7 . . . 0 ?
al2 si2 o8 . . . 0 ?
al2 si2 na3 . . 1_655 0 ?
o3 si2 o7 . . . 111.989(18) ?
o3 si2 o8 . . . 109.040(14) ?
o3 si2 na3 . . 1_655 94.24(2) ?
o7 si2 o8 . . . 106.297(13) ?
o7 si2 na3 . . 1_655 63.89(2) ?
o8 si2 na3 . . 1_655 54.524(8) ?
al3 si3 o1 . . . 0 ?
al3 si3 o5 . . . 0 ?
al3 si3 na3 . . 3_567 0 ?
o1 si3 o5 . . . 111.109(13) ?
o1 si3 na3 . . 3_567 124.394(12) ?
o5 si3 na3 . . 3_567 55.07(2) ?
al4 si4 o2 . . . 0 ?
al4 si4 o6 . . . 0 ?
al4 si4 o7 . . . 0 ?
al4 si4 na4 . . 2_656 0 ?
o2 si4 o6 . . . 113.605(19) ?
o2 si4 o7 . . . 103.109(15) ?
o2 si4 na4 . . 2_656 50.381(10) ?
o6 si4 o7 . . . 112.00(2) ?
o6 si4 na4 . . 2_656 117.196(15) ?
o7 si4 na4 . . 2_656 54.507(9) ?
si1 al1 al1 . . 4_555 0 ?
si1 al1 al2 . . 3_667 0 ?
si1 al1 o4 . . . 0 ?
si1 al1 o8 . . . 0 ?
si1 al1 o9 . . . 0 ?
si1 al1 na1 . . . 0 ?
al1 al1 al2 4_555 . 3_667 110.713(5) ?
al1 al1 o4 4_555 . . 98.523(3) ?
al1 al1 o8 4_555 . . 132.930(8) ?
al1 al1 o9 4_555 . . 27.761(6) ?
al1 al1 na1 4_555 . . 65.239(6) ?
al2 al1 o4 3_667 . . 88.83(3) ?
al2 al1 o8 3_667 . . 105.174(16) ?
al2 al1 o9 3_667 . . 133.972(8) ?
al2 al1 na1 3_667 . . 147.01(2) ?
o4 al1 o8 . . . 111.854(17) ?
o4 al1 o9 . . . 109.870(13) ?
o4 al1 na1 . . . 124.01(2) ?
o8 al1 o9 . . . 105.759(14) ?
o8 al1 na1 . . . 68.014(13) ?
o9 al1 na1 . . . 37.747(2) ?
si2 al2 al1 . . 3_667 0 ?
si2 al2 al4 . . . 0 ?
si2 al2 o3 . . . 0 ?
si2 al2 o6 . . 3_666 0 ?
si2 al2 o7 . . . 0 ?
si2 al2 o8 . . . 0 ?
si2 al2 na3 . . 1_655 0 ?
al1 al2 al4 3_667 . . 125.44(3) ?
al1 al2 o3 3_667 . . 26.213(14) ?
al1 al2 o6 3_667 . 3_666 129.86(2) ?
al1 al2 o7 3_667 . . 106.82(3) ?
al1 al2 o8 3_667 . . 86.907(13) ?
al1 al2 na3 3_667 . 1_655 69.65(3) ?
al4 al2 o3 . . . 137.161(16) ?
al4 al2 o6 . . 3_666 101.84(3) ?
al4 al2 o7 . . . 26.095(10) ?
al4 al2 o8 . . . 88.180(12) ?
al4 al2 na3 . . 1_655 63.69(3) ?
o3 al2 o6 . . 3_666 106.52(2) ?
o3 al2 o7 . . . 111.989(18) ?
o3 al2 o8 . . . 109.040(14) ?
o3 al2 na3 . . 1_655 94.24(2) ?
o6 al2 o7 3_666 . . 110.46(3) ?
o6 al2 o8 3_666 . . 112.624(9) ?
o6 al2 na3 3_666 . 1_655 158.801(15) ?
o7 al2 o8 . . . 106.297(13) ?
o7 al2 na3 . . 1_655 63.89(2) ?
o8 al2 na3 . . 1_655 54.524(8) ?
si3 al3 al4 . . 1_455 0 ?
si3 al3 o1 . . . 0 ?
si3 al3 o2 . . 3_666 0 ?
si3 al3 o5 . . . 0 ?
si3 al3 na3 . . 3_567 0 ?
si3 al3 na4 . . . 0 ?
al4 al3 o1 1_455 . . 113.967(15) ?
al4 al3 o2 1_455 . 3_666 86.57(2) ?
al4 al3 o5 1_455 . . 26.620(17) ?
al4 al3 na3 1_455 . 3_567 76.78(2) ?
al4 al3 na4 1_455 . . 129.669(19) ?
o1 al3 o2 . . 3_666 110.799(10) ?
o1 al3 o5 . . . 111.109(13) ?
o1 al3 na3 . . 3_567 124.394(12) ?
o1 al3 na4 . . . 79.114(12) ?
o2 al3 o5 3_666 . . 111.377(18) ?
o2 al3 na3 3_666 . 3_567 124.539(14) ?
o2 al3 na4 3_666 . . 45.399(14) ?
o5 al3 na3 . . 3_567 55.07(2) ?
o5 al3 na4 . . . 156.078(15) ?
na3 al3 na4 3_567 . . 137.58(2) ?
si4 al4 al2 . . . 0 ?
si4 al4 al3 . . 1_655 0 ?
si4 al4 o2 . . . 0 ?
si4 al4 o5 . . 1_655 0 ?
si4 al4 o6 . . . 0 ?
si4 al4 o7 . . . 0 ?
si4 al4 na3 . . 1_655 0 ?
si4 al4 na4 . . 2_656 0 ?
al2 al4 al3 . . 1_655 124.839(17) ?
al2 al4 o2 . . . 125.783(11) ?
al2 al4 o5 . . 1_655 102.78(2) ?
al2 al4 o6 . . . 89.29(2) ?
al2 al4 o7 . . . 25.977(9) ?
al2 al4 na3 . . 1_655 61.35(3) ?
al2 al4 na4 . . 2_656 75.405(6) ?
al3 al4 o2 1_655 . . 104.108(17) ?
al3 al4 o5 1_655 . 1_655 25.296(17) ?
al3 al4 o6 1_655 . . 91.07(2) ?
al3 al4 o7 1_655 . . 132.787(19) ?
al3 al4 na3 1_655 . 1_655 70.96(2) ?
al3 al4 na4 1_655 . 2_656 146.853(5) ?
o2 al4 o5 . . 1_655 116.403(19) ?
o2 al4 o6 . . . 113.605(19) ?
o2 al4 o7 . . . 103.109(15) ?
o2 al4 na3 . . 1_655 126.833(17) ?
o2 al4 na4 . . 2_656 50.381(10) ?
o5 al4 o6 1_655 . . 104.28(2) ?
o5 al4 o7 1_655 . . 107.49(2) ?
o5 al4 na3 1_655 . 1_655 45.68(2) ?
o5 al4 na4 1_655 . 2_656 138.357(6) ?
o6 al4 o7 . . . 112.00(2) ?
o6 al4 na3 . . 1_655 119.307(19) ?
o6 al4 na4 . . 2_656 117.196(15) ?
o7 al4 na3 . . 1_655 61.83(2) ?
o7 al4 na4 . . 2_656 54.507(9) ?
na3 al4 na4 1_655 . 2_656 105.530(6) ?
si3 o1 si3 . . 4_555 137.822(11) ?
si3 o1 al3 . . . 0 ?
si3 o1 al3 . . 4_555 137.822(11) ?
si3 o1 al3 4_555 . . 137.822(11) ?
si3 o1 al3 4_555 . 4_555 0 ?
al3 o1 al3 . . 4_555 137.822(11) ?
si4 o2 al3 . . 3_666 142.553(11) ?
si4 o2 al4 . . . 0 ?
si4 o2 na4 . . 2_656 98.545(15) ?
al3 o2 al4 3_666 . . 142.553(11) ?
al3 o2 na4 3_666 . 2_656 104.227(15) ?
al4 o2 na4 . . 2_656 98.545(15) ?
si2 o3 al2 . . . 0 ?
si1 o4 al1 . . . 0 ?
si1 o4 na3 . . 3_567 119.865(18) ?
al1 o4 na3 . . 3_567 119.865(18) ?
si3 o5 al3 . . . 0 ?
si3 o5 al4 . . 1_455 128.085(19) ?
si3 o5 na3 . . . 127.94(2) ?
al3 o5 al4 . . 1_455 128.085(19) ?
al3 o5 na3 . . . 127.94(2) ?
al4 o5 na3 1_455 . . 103.93(2) ?
si4 o6 al2 . . 3_666 139.580(11) ?
si4 o6 al4 . . . 0 ?
al2 o6 al4 3_666 . . 139.580(11) ?
si2 o7 si4 . . . 127.929(13) ?
si2 o7 al2 . . . 0 ?
si2 o7 al4 . . . 127.929(13) ?
si4 o7 al2 . . . 127.929(13) ?
si4 o7 al4 . . . 0 ?
al2 o7 al4 . . . 127.929(13) ?
si1 o8 si2 . . . 139.216(12) ?
si1 o8 al1 . . . 0 ?
si1 o8 al2 . . . 139.216(12) ?
si2 o8 al1 . . . 139.216(12) ?
si2 o8 al2 . . . 0 ?
al1 o8 al2 . . . 139.216(12) ?
si1 o9 si1 . . 4_555 124.479(13) ?
si1 o9 al1 . . . 0 ?
si1 o9 al1 . . 4_555 124.479(13) ?
si1 o9 na1 . . . 117.405(7) ?
si1 o9 al1 4_555 . . 124.479(13) ?
si1 o9 al1 4_555 . 4_555 0 ?
si1 o9 na1 4_555 . . 117.405(7) ?
al1 o9 al1 . . 4_555 124.479(13) ?
al1 o9 na1 . . . 117.405(7) ?
al1 o9 na1 4_555 . . 117.405(7) ?
si2 na3 si3 1_455 . 3_567 105.39(2) ?
si2 na3 al2 1_455 . 1_455 0 ?
si2 na3 al3 1_455 . 3_567 105.39(2) ?
si2 na3 al4 1_455 . 1_455 54.96(3) ?
si2 na3 o4 1_455 . 3_567 73.23(2) ?
si2 na3 o5 1_455 . . 82.63(3) ?
si2 na3 na3 1_455 . 3_567 135.52(2) ?
si2 na3 na2 1_455 . 2_547 114.748(16) ?
si3 na3 al2 3_567 . 1_455 105.39(2) ?
si3 na3 al3 3_567 . 3_567 0 ?
si3 na3 al4 3_567 . 1_455 133.319(11) ?
si3 na3 o4 3_567 . 3_567 32.457(18) ?
si3 na3 o5 3_567 . . 145.975(14) ?
si3 na3 na3 3_567 . 3_567 83.91(2) ?
si3 na3 na2 3_567 . 2_547 93.175(16) ?
al2 na3 al3 1_455 . 3_567 105.39(2) ?
al2 na3 al4 1_455 . 1_455 54.96(3) ?
al2 na3 o4 1_455 . 3_567 73.23(2) ?
al2 na3 o5 1_455 . . 82.63(3) ?
al2 na3 na3 1_455 . 3_567 135.52(2) ?
al2 na3 na2 1_455 . 2_547 114.748(16) ?
al3 na3 al4 3_567 . 1_455 133.319(11) ?
al3 na3 o4 3_567 . 3_567 32.457(18) ?
al3 na3 o5 3_567 . . 145.975(14) ?
al3 na3 na3 3_567 . 3_567 83.91(2) ?
al3 na3 na2 3_567 . 2_547 93.175(16) ?
al4 na3 o4 1_455 . 3_567 114.076(15) ?
al4 na3 o5 1_455 . . 30.392(17) ?
al4 na3 na3 1_455 . 3_567 86.69(3) ?
al4 na3 na2 1_455 . 2_547 133.051(7) ?
o4 na3 o5 3_567 . . 142.293(9) ?
o4 na3 na3 3_567 . 3_567 109.895(16) ?
o4 na3 na2 3_567 . 2_547 102.641(15) ?
o5 na3 na3 . . 3_567 68.71(3) ?
o5 na3 na2 . . 2_547 113.765(11) ?
na3 na3 na2 3_567 . 2_547 107.843(18) ?
si4 na4 si4 2_646 . 3_666 152.918(9) ?
si4 na4 al3 2_646 . . 113.671(9) ?
si4 na4 al3 2_646 . 4_555 59.147(8) ?
si4 na4 al4 2_646 . 2_646 0 ?
si4 na4 al4 2_646 . 3_666 152.918(9) ?
si4 na4 o2 2_646 . 2_646 31.074(7) ?
si4 na4 o2 2_646 . 3_666 131.489(11) ?
si4 na4 na1 2_646 . . 103.096(5) ?
si4 na4 na2 2_646 . 2_546 76.675(5) ?
si4 na4 al3 3_666 . . 59.147(8) ?
si4 na4 al3 3_666 . 4_555 113.671(9) ?
si4 na4 al4 3_666 . 2_646 152.918(9) ?
si4 na4 al4 3_666 . 3_666 0 ?
si4 na4 o2 3_666 . 2_646 131.489(11) ?
si4 na4 o2 3_666 . 3_666 31.074(7) ?
si4 na4 na1 3_666 . . 103.096(5) ?
si4 na4 na2 3_666 . 2_546 76.675(5) ?
al3 na4 al3 . . 4_555 56.098(13) ?
al3 na4 al4 . . 2_646 113.671(9) ?
al3 na4 al4 . . 3_666 59.147(8) ?
al3 na4 o2 . . 2_646 82.643(15) ?
al3 na4 o2 . . 3_666 30.375(11) ?
al3 na4 na1 . . . 116.38(2) ?
al3 na4 na2 . . 2_546 67.42(2) ?
al3 na4 al4 4_555 . 2_646 59.147(8) ?
al3 na4 al4 4_555 . 3_666 113.671(9) ?
al3 na4 o2 4_555 . 2_646 30.375(11) ?
al3 na4 o2 4_555 . 3_666 82.643(15) ?
al3 na4 na1 4_555 . . 116.38(2) ?
al3 na4 na2 4_555 . 2_546 67.42(2) ?
al4 na4 al4 2_646 . 3_666 152.918(9) ?
al4 na4 o2 2_646 . 2_646 31.074(7) ?
al4 na4 o2 2_646 . 3_666 131.489(11) ?
al4 na4 na1 2_646 . . 103.096(5) ?
al4 na4 na2 2_646 . 2_546 76.675(5) ?
al4 na4 o2 3_666 . 2_646 131.489(11) ?
al4 na4 o2 3_666 . 3_666 31.074(7) ?
al4 na4 na1 3_666 . . 103.096(5) ?
al4 na4 na2 3_666 . 2_546 76.675(5) ?
o2 na4 o2 2_646 . 3_666 102.742(15) ?
o2 na4 na1 2_646 . . 121.240(12) ?
o2 na4 na2 2_646 . 2_546 60.646(13) ?
o2 na4 na1 3_666 . . 121.240(12) ?
o2 na4 na2 3_666 . 2_546 60.646(13) ?
na1 na4 na2 . . 2_546 175.56(2) ?
al1 na1 al1 . . 4_555 49.523(12) ?
al1 na1 o9 . . . 24.847(6) ?
al1 na1 na4 . . . 70.10(3) ?
al1 na1 na2 . . 2_646 154.284(8) ?
al1 na1 o9 4_555 . . 24.847(6) ?
al1 na1 na4 4_555 . . 70.10(3) ?
al1 na1 na2 4_555 . 2_646 154.284(8) ?
o9 na1 na4 . . . 65.85(3) ?
o9 na1 na2 . . 2_646 170.70(2) ?
na4 na1 na2 . . 2_646 104.85(3) ?
na3 na2 na3 2_557 . 3_567 107.781(15) ?
na3 na2 na4 2_557 . 2_556 93.847(18) ?
na3 na2 na1 2_557 . 2_656 124.314(9) ?
na3 na2 na4 3_567 . 2_556 93.847(18) ?
na3 na2 na1 3_567 . 2_656 124.314(9) ?
na4 na2 na1 2_556 . 2_656 100.41(3) ?
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
_geom_bond_publ_flag
si1 al1 . . 0 ?
si1 o4 . . 1.6435(7) ?
si1 o8 . . 1.6009(4) ?
si1 o9 . . 1.6582(5) ?
si2 al2 . . 0 ?
si2 o3 . . 1.6244(4) ?
si2 o7 . . 1.6476(5) ?
si2 o8 . . 1.6316(6) ?
si2 na3 . 1_655 3.1801(18) ?
si3 al3 . . 0 ?
si3 o1 . . 1.6363(6) ?
si3 o5 . . 1.6147(4) ?
si3 na3 . 3_567 3.1386(10) ?
si4 al4 . . 0 ?
si4 o2 . . 1.5980(4) ?
si4 o6 . . 1.6475(7) ?
si4 o7 . . 1.6546(5) ?
si4 na4 . 2_656 3.0617(12) ?
al1 al1 . 4_555 2.9347(12) ?
al1 al2 . 3_667 3.0028(11) ?
al1 o4 . . 1.6435(7) ?
al1 o8 . . 1.6009(4) ?
al1 o9 . . 1.6582(5) ?
al1 na1 . . 3.5034(10) ?
al2 al4 . . 2.9671(10) ?
al2 o3 . . 1.6244(4) ?
al2 o6 . 3_666 1.6860(11) ?
al2 o7 . . 1.6476(5) ?
al2 o8 . . 1.6316(6) ?
al2 na3 . 1_655 3.1801(18) ?
al3 al4 . 1_455 2.9744(10) ?
al3 o1 . . 1.6363(6) ?
al3 o2 . 3_666 1.6937(6) ?
al3 o5 . . 1.6147(4) ?
al3 na3 . 3_567 3.1386(10) ?
al3 na4 . . 3.2468(9) ?
al4 o2 . . 1.5980(4) ?
al4 o5 . 1_655 1.6932(7) ?
al4 o6 . . 1.6475(7) ?
al4 o7 . . 1.6546(5) ?
al4 na3 . 1_655 3.2485(14) ?
al4 na4 . 2_656 3.0617(12) ?
o2 na4 . 2_656 2.3849(7) ?
o4 na3 . 3_567 2.4153(6) ?
o5 na3 . . 2.3946(8) ?
o9 na1 . . 2.4158(9) ?
na3 na3 . 3_567 2.1647(9) ?
na3 na2 . 2_547 3.8392(11) ?
na4 na1 . . 2.8312(15) ?
na4 na2 . 2_546 3.596(2) ?
na1 na2 . 2_646 3.6880(13) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
