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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2006 Version : 28/06/2010' _journal_date_recd_electronic 2010-07-01 _journal_date_accepted 2010-12-03 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2011 _journal_volume 67 _journal_issue 1 _journal_page_first 18 _journal_page_last 29 _journal_paper_doi https://doi.org/10.1107/S0108768110050822 _journal_paper_category FA _journal_coeditor_code CK5042 _publ_contact_author_name 'Friese, Karen' _publ_contact_author_address ;Departamento Fisica Materia Condensada Universidad del Pais Vasco Apartado 644 48080 Bilbao Spain ; _publ_contact_author_email 'karen.friese@ehu.es' _publ_contact_author_fax '+34 94 601 3500' _publ_contact_author_phone '+34 94 601 5481' _publ_section_title ;Modulated structure of nepheline ; loop_ _publ_author_name _publ_author_address 'Friese, Karen' ;Departamento Fisica Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apartado 644 E-48080 Bilbao Spain ; 'Grzechnik, Andrzej' ;Departamento Fisica Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apartado 644 E-48080 Bilbao Spain ; 'Petricek, Vaclav' ;Institute of Physics ASCR v.v.i. Na Slovance 2 18221 Praha 8 Czech Republic ; 'Schonleber, Andreas' ;Laboratory of Crystallography University of Bayreuth Germany ; 'van Smaalen, Sander' ;Laboratory of Crystallography University of Bayreuth Germany ; 'Morgenroth, Wolfgang' ;Institute for Geosciences Section Crystallography University of Frankfurt Germany ; _publ_section_synopsis ;The modulated structure of natural nepheline has been determined using the superspace approach. ; data_Incommensurate _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Al4 Ca0.03 K0.54 Na3.24 O16 Si4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 573 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'X3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 x1+1/3,x2+2/3,x3,x4+2/3 5 -x2+1/3,x1-x2+2/3,x3,x4+2/3 6 -x1+x2+1/3,-x1+2/3,x3,x4+2/3 7 x1+2/3,x2+1/3,x3,x4+1/3 8 -x2+2/3,x1-x2+1/3,x3,x4+1/3 9 -x1+x2+2/3,-x1+1/3,x3,x4+1/3 _cell_length_a 17.2889(8) _cell_length_b 17.2889(8) _cell_length_c 8.3622(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2164.6(3) _cell_formula_units_Z 6 _cell_measurement_reflns_used 12279 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 27.6 _cell_measurement_temperature 293 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.2048(10) _exptl_crystal_type_of_structure mod _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.6366 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1695 _exptl_absorpt_coefficient_mu 0.208 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'Jana2006 (Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.8719 _exptl_absorpt_correction_T_max 0.9602 _exptl_special_details ;Beamline D3, Synchrotron HASYLAB/DESY, MarCCD165 ; _diffrn_ambient_temperature 293 _diffrn_radiation_type 'synchrotron' _diffrn_radiation_wavelength 0.4 _diffrn_source 'HASYLAB/DESY' _diffrn_radiation_monochromator 'unknown' _diffrn_measurement_device_type ? _diffrn_measurement_device 'Huber-4-circle' _diffrn_measurement_method 'rotation method?' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 569470 _diffrn_reflns_av_R_equivalents 0.0834 _diffrn_reflns_av_unetI/netI 0.0323 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 27.62 _diffrn_reflns_theta_full 27.41 _diffrn_measured_fraction_theta_max 0.96 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_reduction_process ;EVALCCD (Schreurs et. al., 2010) Jana2006 (Petricek et.al. 2006) ; _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ;Variuos restrictions used. Data only used up to (sin\t)/\l=0.85. Twin refinment; twin operation (1 0 0; 0 1 0; 0 0 -1) ; _reflns_number_total 24784 _reflns_number_gt 11997 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0762 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.0510 _refine_ls_goodness_of_fit_ref 1.73 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 24784 _refine_ls_number_parameters 282 _refine_ls_number_restraints 0 _refine_ls_number_constraints 9 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0381 _refine_ls_shift/su_mean 0.0041 _refine_diff_density_max 1.50 _refine_diff_density_min -0.74 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 30E2(3) _refine_ls_abs_structure_details ; 7433 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack 0.4984(8) _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K 0.076 0.080 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.009 0.007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Al 0.018 0.016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.025 0.021 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'MAR' _computing_cell_refinement 'EVALCCD' _computing_data_reduction 'EVALCCD, Jana2006' _computing_structure_solution 'coordinates from model' _computing_structure_refinement Jana2006 _computing_molecular_graphics 'unknown' _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group K K1a -0.00185(8) -0.00146(7) 0.25 0.0390(7) Uani d . 0.19 . . Na Na1a -0.00185(8) -0.00146(7) 0.25 0.0390(7) Uani d . 0.08 . . K K1b 0.00185(8) 0.00146(7) -0.2516(4) 0.0390(7) Uani d . 0.19 . . Na Na1b 0.00185(8) 0.00146(7) -0.2516(4) 0.0390(7) Uani d . 0.08 . . Na Na2a 0.36891(9) 0.18630(9) 0.2465(3) 0.02327(8) Uani d . 1 . . Na Na2b -0.37180(9) -0.18686(9) -0.2570(2) 0.02327(8) Uani d . 1 . . Si Si1 0.333334 0.333333 -0.0609(3) 0.0123(3) Uani d . 1 . . Al Al1 -0.333334 -0.333333 0.0515(3) 0.0111(3) Uani d . 1 . . Si Si2 -0.333334 -0.333333 -0.5608(3) 0.0115(3) Uani d . 1 . . Al Al2 0.333334 0.333333 0.5505(3) 0.0115(3) Uani d . 1 . . Si Si3 -0.19104(4) -0.14272(4) -0.0698(2) 0.0105(2) Uani d . 1 . . Al Al3 0.19043(5) 0.14217(5) 0.0566(2) 0.0105(2) Uani d . 1 . . Si Si4 0.19119(4) 0.14286(5) 0.4296(2) 0.0109(2) Uani d . 1 . . Al Al4 -0.19011(5) -0.14187(5) -0.4436(2) 0.0104(2) Uani d . 1 . . O O1a 0.3639(4) 0.3563(4) 0.7501(4) 0.0288(10) Uani d . 0.3333 . . O O1b -0.3179(4) -0.3097(5) -0.7504(4) 0.0288(10) Uani d . 0.3333 . . O O2a1 0.2045(3) 0.1142(4) 0.2505(5) 0.0226(4) Uani d . 0.6692 . . O O2a2 0.1906(6) 0.1084(7) 0.2494(11) 0.0226(4) Uani d . 0.3308 . . O O2b1 -0.2091(3) -0.1220(3) -0.2471(4) 0.0226(4) Uani d . 0.6692 . . O O2b2 -0.1910(6) -0.1027(5) -0.2507(8) 0.0226(4) Uani d . 0.3308 . . O O3a1 0.2690(2) 0.37747(18) 0.4732(5) 0.0190(4) Uani d . 0.6692 . . O O3a2 0.2782(4) 0.3869(4) 0.5198(8) 0.0190(4) Uani d . 0.3308 . . O O3b1 -0.29084(17) -0.2301(2) -0.5084(5) 0.0190(4) Uani d . 0.6692 . . O O3b2 -0.2896(4) -0.2355(3) -0.4659(8) 0.0190(4) Uani d . 0.3308 . . O O4a1 0.29077(18) 0.23168(18) -0.0186(4) 0.0177(3) Uani d . 0.6692 . . O O4a2 0.2921(5) 0.2373(4) 0.0358(6) 0.0177(3) Uani d . 0.3308 . . O O4b1 -0.28482(19) -0.2223(2) 0.0031(4) 0.0177(3) Uani d . 0.6692 . . O O4b2 -0.2842(3) -0.2264(3) -0.0447(8) 0.0177(3) Uani d . 0.3308 . . O O5a 0.10309(14) 0.16343(17) 0.0510(3) 0.0189(5) Uani d . 1 . . O O5b -0.11498(14) -0.17059(16) -0.0709(3) 0.0189(5) Uani d . 1 . . O O6a 0.11491(14) 0.17146(15) 0.4284(3) 0.0183(4) Uani d . 1 . . O O6b -0.10366(13) -0.16413(15) -0.4475(3) 0.0183(4) Uani d . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol K1a 0.0673(9) 0.0362(8) 0.0434(3) 0.0484(8) -0.0235(9) -0.0193(8) K Na1a 0.0673(9) 0.0362(8) 0.0434(3) 0.0484(8) -0.0235(9) -0.0193(8) Na K1b 0.0673(9) 0.0362(8) 0.0434(3) 0.0484(8) -0.0235(9) -0.0193(8) K Na1b 0.0673(9) 0.0362(8) 0.0434(3) 0.0484(8) -0.0235(9) -0.0193(8) Na Na2a 0.01941(11) 0.02504(11) 0.02000(10) 0.00708(9) -0.0003(3) 0.0010(4) Na Na2b 0.01941(11) 0.02504(11) 0.02000(10) 0.00708(9) -0.0003(3) 0.0010(4) Na Si1 0.0116(3) 0.0116(3) 0.0136(5) 0.00582(16) 0 0 Si Al1 0.0106(3) 0.0106(3) 0.0120(6) 0.00532(17) 0 0 Al Si2 0.0118(3) 0.0118(3) 0.0108(5) 0.00589(15) 0 0 Si Al2 0.0114(4) 0.0114(4) 0.0116(5) 0.00570(18) 0 0 Al Si3 0.0116(3) 0.0088(3) 0.0131(3) 0.0066(2) -0.00047(19) -0.00040(18) Si Al3 0.0097(3) 0.0096(3) 0.0128(3) 0.0054(3) -0.0004(2) -0.0009(2) Al Si4 0.0104(3) 0.0103(3) 0.0126(3) 0.0056(2) 0.00047(19) -0.00005(18) Si Al4 0.0117(3) 0.0088(3) 0.0124(3) 0.0065(3) 0.0014(2) 0.0001(2) Al O1a 0.0300(13) 0.0350(16) 0.0126(4) 0.0096(11) -0.0068(9) -0.0026(8) O O1b 0.0300(13) 0.0350(16) 0.0126(4) 0.0096(11) -0.0068(9) -0.0026(8) O O2a1 0.0346(6) 0.0394(5) 0.0115(2) 0.0318(5) 0.0018(4) 0.0015(5) O O2a2 0.0346(6) 0.0394(5) 0.0115(2) 0.0318(5) 0.0018(4) 0.0015(5) O O2b1 0.0346(6) 0.0394(5) 0.0115(2) 0.0318(5) 0.0018(4) 0.0015(5) O O2b2 0.0346(6) 0.0394(5) 0.0115(2) 0.0318(5) 0.0018(4) 0.0015(5) O O3a1 0.0100(5) 0.0085(5) 0.0383(7) 0.0044(3) -0.0057(6) -0.0005(5) O O3a2 0.0100(5) 0.0085(5) 0.0383(7) 0.0044(3) -0.0057(6) -0.0005(5) O O3b1 0.0100(5) 0.0085(5) 0.0383(7) 0.0044(3) -0.0057(6) -0.0005(5) O O3b2 0.0100(5) 0.0085(5) 0.0383(7) 0.0044(3) -0.0057(6) -0.0005(5) O O4a1 0.0131(5) 0.0094(4) 0.0293(5) 0.0047(3) 0.0032(4) -0.0003(4) O O4a2 0.0131(5) 0.0094(4) 0.0293(5) 0.0047(3) 0.0032(4) -0.0003(4) O O4b1 0.0131(5) 0.0094(4) 0.0293(5) 0.0047(3) 0.0032(4) -0.0003(4) O O4b2 0.0131(5) 0.0094(4) 0.0293(5) 0.0047(3) 0.0032(4) -0.0003(4) O O5a 0.0184(6) 0.0263(6) 0.0201(4) 0.0172(5) 0.0010(3) 0.0038(3) O O5b 0.0184(6) 0.0263(6) 0.0201(4) 0.0172(5) 0.0010(3) 0.0038(3) O O6a 0.0175(6) 0.0223(6) 0.0197(4) 0.0134(5) 0.0000(3) -0.0029(3) O O6b 0.0175(6) 0.0223(6) 0.0197(4) 0.0134(5) 0.0000(3) -0.0029(3) O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.20480 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id K1ax1 K1a x 1 K1ay1 K1a y 1 K1az1 K1a z 1 Na1ax1 Na1a x 1 Na1ay1 Na1a y 1 Na1az1 Na1a z 1 K1bx1 K1b x 1 K1by1 K1b y 1 K1bz1 K1b z 1 Na1bx1 Na1b x 1 Na1by1 Na1b y 1 Na1bz1 Na1b z 1 Na2ax1 Na2a x 1 Na2ay1 Na2a y 1 Na2az1 Na2a z 1 Na2bx1 Na2b x 1 Na2by1 Na2b y 1 Na2bz1 Na2b z 1 Si1x1 Si1 x 1 Si1y1 Si1 y 1 Si1z1 Si1 z 1 Al1x1 Al1 x 1 Al1y1 Al1 y 1 Al1z1 Al1 z 1 Si2x1 Si2 x 1 Si2y1 Si2 y 1 Si2z1 Si2 z 1 Al2x1 Al2 x 1 Al2y1 Al2 y 1 Al2z1 Al2 z 1 Si3x1 Si3 x 1 Si3y1 Si3 y 1 Si3z1 Si3 z 1 Al3x1 Al3 x 1 Al3y1 Al3 y 1 Al3z1 Al3 z 1 Si4x1 Si4 x 1 Si4y1 Si4 y 1 Si4z1 Si4 z 1 Al4x1 Al4 x 1 Al4y1 Al4 y 1 Al4z1 Al4 z 1 O1ax1 O1a x 1 O1ay1 O1a y 1 O1az1 O1a z 1 O1bx1 O1b x 1 O1by1 O1b y 1 O1bz1 O1b z 1 O2a1x1 O2a1 x 1 O2a1y1 O2a1 y 1 O2a1z1 O2a1 z 1 O2a2x1 O2a2 x 1 O2a2y1 O2a2 y 1 O2a2z1 O2a2 z 1 O2b1x1 O2b1 x 1 O2b1y1 O2b1 y 1 O2b1z1 O2b1 z 1 O2b2x1 O2b2 x 1 O2b2y1 O2b2 y 1 O2b2z1 O2b2 z 1 O3a1x1 O3a1 x 1 O3a1y1 O3a1 y 1 O3a1z1 O3a1 z 1 O3a2x1 O3a2 x 1 O3a2y1 O3a2 y 1 O3a2z1 O3a2 z 1 O3b1x1 O3b1 x 1 O3b1y1 O3b1 y 1 O3b1z1 O3b1 z 1 O3b2x1 O3b2 x 1 O3b2y1 O3b2 y 1 O3b2z1 O3b2 z 1 O4a1x1 O4a1 x 1 O4a1y1 O4a1 y 1 O4a1z1 O4a1 z 1 O4a2x1 O4a2 x 1 O4a2y1 O4a2 y 1 O4a2z1 O4a2 z 1 O4b1x1 O4b1 x 1 O4b1y1 O4b1 y 1 O4b1z1 O4b1 z 1 O4b2x1 O4b2 x 1 O4b2y1 O4b2 y 1 O4b2z1 O4b2 z 1 O5ax1 O5a x 1 O5ay1 O5a y 1 O5az1 O5a z 1 O5bx1 O5b x 1 O5by1 O5b y 1 O5bz1 O5b z 1 O6ax1 O6a x 1 O6ay1 O6a y 1 O6az1 O6a z 1 O6bx1 O6b x 1 O6by1 O6b y 1 O6bz1 O6b z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin K1ax1 0 0.0036(4) K1ay1 0 0.0026(4) K1az1 -0.0092(3) 0 Na1ax1 0 0.0036(4) Na1ay1 0 0.0026(4) Na1az1 -0.0092(3) 0 K1bx1 0 0.0070(4) K1by1 0 0.0045(4) K1bz1 -0.0078(3) -0.00167(13) Na1bx1 0 0.0070(4) Na1by1 0 0.0045(4) Na1bz1 -0.0078(3) -0.00167(13) Na2ax1 0 -0.00244(7) Na2ay1 0.00109(4) 0 Na2az1 0 -0.00305(13) Na2bx1 -0.00149(4) 0.00299(8) Na2by1 0 -0.00126(4) Na2bz1 0.00187(6) 0.00324(13) Si1x1 -0.00199(8) -0.00195(6) Si1y1 0.00069(8) -0.00270(6) Si1z1 0 0 Al1x1 -0.00199(9) 0.00229(7) Al1y1 0.00099(9) 0.00287(7) Al1z1 0 0 Si2x1 -0.00249(8) 0.00115(6) Si2y1 -0.00025(8) 0.00273(6) Si2z1 0 0 Al2x1 -0.00241(9) -0.00093(7) Al2y1 -0.00040(9) -0.00255(7) Al2z1 0 0 Si3x1 -0.00023(5) 0.00241(5) Si3y1 -0.00043(5) 0.00146(5) Si3z1 -0.00718(9) -0.00245(10) Al3x1 -0.00036(6) -0.00204(5) Al3y1 -0.00062(5) -0.00124(6) Al3z1 -0.00687(10) 0.00345(10) Si4x1 0 -0.00229(5) Si4y1 0.00017(4) -0.00145(5) Si4z1 -0.00734(8) -0.00237(10) Al4x1 0.00032(3) 0.00229(5) Al4y1 0.00042(5) 0.00150(5) Al4z1 -0.00735(9) 0.00298(11) O1ax1 0 0 O1ay1 0.0029(3) -0.0013(3) O1az1 0 0 O1bx1 -0.0060(4) 0 O1by1 0.0020(3) 0.0030(6) O1bz1 0 0 O2a1x1 0 -0.0051(3) O2a1y1 0 -0.0061(4) O2a1z1 -0.0080(4) 0.0029(4) O2a2x1 0 0 O2a2y1 0 0 O2a2z1 -0.0084(8) -0.0049(12) O2b1x1 -0.00396(13) 0.0044(2) O2b1y1 -0.00439(15) 0.0071(2) O2b1z1 -0.0104(3) 0.0026(4) O2b2x1 0 0.0027(4) O2b2y1 0 -0.0035(5) O2b2z1 0 -0.0028(9) O3a1x1 0.00110(15) -0.00259(19) O3a1y1 0.00130(16) -0.00147(17) O3a1z1 -0.0034(4) 0.0066(4) O3a2x1 0 -0.0020(3) O3a2y1 0.0020(3) -0.0036(3) O3a2z1 0.0031(7) -0.0037(7) O3b1x1 0 0 O3b1y1 0 0.00134(17) O3b1z1 -0.0113(4) 0.0117(5) O3b2x1 0 0.0029(3) O3b2y1 0.0038(3) 0 O3b2z1 -0.0065(7) 0 O4a1x1 0 0 O4a1y1 0 0 O4a1z1 0 0.0042(4) O4a2x1 -0.00061(19) -0.0024(4) O4a2y1 0.0005(2) -0.0032(3) O4a2z1 -0.0042(6) 0 O4b1x1 0 0.00085(15) O4b1y1 0.00119(9) 0.00201(14) O4b1z1 -0.00244(18) -0.0051(4) O4b2x1 0 0 O4b2y1 0 0 O4b2z1 -0.0062(6) 0.0049(7) O5ax1 -0.00132(9) -0.00149(8) O5ay1 -0.00191(11) 0 O5az1 -0.00945(18) 0.00252(11) O5bx1 -0.00071(9) 0.00190(8) O5by1 -0.00125(11) 0.00131(7) O5bz1 -0.00755(18) 0 O6ax1 -0.00034(6) -0.00148(8) O6ay1 0 0 O6az1 -0.00741(18) 0 O6bx1 0 0.00179(8) O6by1 0 0.00082(7) O6bz1 -0.00794(18) 0.00284(10) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id K1ao1 K1a 1 Na1ao1 Na1a 1 K1bo1 K1b 1 Na1bo1 Na1b 1 O1ao1 O1a 1 O1bo1 O1b 1 O2a1o1 O2a1 1 O2a2o1 O2a2 1 O2b1o1 O2b1 1 O2b2o1 O2b2 1 O3a1o1 O3a1 1 O3a2o1 O3a2 1 O3b1o1 O3b1 1 O3b2o1 O3b2 1 O4a1o1 O4a1 1 O4a2o1 O4a2 1 O4b1o1 O4b1 1 O4b2o1 O4b2 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin K1ao1 0 -0.033(3) Na1ao1 0 -0.033(3) K1bo1 0 -0.019(3) Na1bo1 0 -0.019(3) O1ao1 -0.150(4) -0.101(6) O1bo1 -0.042(5) 0.176(4) O2a1o1 0.056(3) -0.1980(16) O2a2o1 -0.056(3) 0.1981(16) O2b1o1 -0.073(3) -0.1925(17) O2b2o1 0.074(3) 0.1922(17) O3a1o1 0.110(3) -0.174(2) O3a2o1 -0.120(3) 0.167(2) O3b1o1 -0.132(3) -0.158(2) O3b2o1 0.124(3) 0.165(2) O4a1o1 -0.014(3) -0.2054(14) O4a2o1 0.000(3) 0.2059(14) O4b1o1 -0.008(3) -0.2057(14) O4b2o1 0.021(3) 0.2048(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 K1a K1a no 0.146(10) 0.004(4) 0.070(6) . 2_5555 K1a K1a no 0.146(8) 0.004(5) 0.070(4) . 3_5555 K1a Na1a no 0 0 0 . . K1a Na1a no 0.146(10) 0.004(4) 0.070(6) . 2_5555 K1a Na1a no 0.146(8) 0.004(5) 0.070(4) . 3_5555 K1a O2a1 yes 3.233(9) 2.964(9) 3.098(7) . . K1a O2a1 yes 3.123(16) 3.001(16) 3.062(12) . 2_5555 K1a O2a1 yes 3.096(10) 3.005(9) 3.050(7) . 3_5555 K1a O2a2 yes 2.947(10) 2.838(11) 2.892(9) . . K1a O2a2 yes 2.876(19) 2.837(19) 2.856(18) . 2_5555 K1a O2a2 yes 2.879(11) 2.809(11) 2.844(10) . 3_5555 K1a O5a yes 3.054(4) 2.953(4) 3.003(4) . . K1a O5a yes 2.999(5) 2.923(5) 2.961(5) . 2_5555 K1a O5a yes 3.009(5) 2.958(5) 2.983(6) . 3_5555 K1a O6a yes 3.071(5) 2.997(5) 3.034(4) . . K1a O6a yes 3.037(7) 2.943(7) 2.990(5) . 2_5555 K1a O6a yes 3.019(4) 3.005(4) 3.012(6) . 3_5555 K1a O6b yes 3.585(4) 3.474(4) 3.530(4) . 1_5565 K1b K1b no 0.234(11) 0.0087(19) 0.121(6) . 2_5555 K1b K1b no 0.234(8) 0.009(3) 0.121(4) . 3_5555 K1b Na1b no 0 0 0 . . K1b Na1b no 0.234(11) 0.0087(19) 0.121(6) . 2_5555 K1b Na1b no 0.234(8) 0.009(3) 0.121(4) . 3_5555 K1b O2b1 yes 3.244(5) 3.103(5) 3.175(6) . . K1b O2b1 yes 3.276(11) 3.007(11) 3.140(10) . 2_5555 K1b O2b1 yes 3.271(8) 2.980(8) 3.127(6) . 3_5555 K1b O2b2 yes 2.961(12) 2.823(12) 2.892(10) . . K1b O2b2 yes 2.93(2) 2.78(2) 2.856(16) . 2_5555 K1b O2b2 yes 2.945(12) 2.748(13) 2.845(10) . 3_5555 K1b O5a yes 3.682(6) 3.435(6) 3.557(5) . 2_5555 K1b O5a yes 3.580(6) 3.499(6) 3.539(6) . 3_5555 K1b O5b yes 3.097(5) 2.971(5) 3.034(4) . . K1b O5b yes 3.087(7) 2.895(7) 2.991(5) . 2_5555 K1b O5b yes 3.028(5) 2.998(5) 3.013(6) . 3_5555 K1b O6b yes 3.041(5) 2.956(5) 2.998(4) . . K1b O6b yes 3.064(7) 2.847(7) 2.956(5) . 2_5555 K1b O6b yes 2.987(6) 2.972(4) 2.980(6) . 3_5555 Na2a O1b yes 2.760(13) 2.552(13) 2.657(13) . 7_5565 Na2a O1b yes 3.136(14) 2.835(14) 2.987(15) . 2_5565 Na2a O1b yes 3.357(10) 3.200(11) 3.279(10) . 6_5465 Na2a O2a1 yes 2.504(7) 2.435(8) 2.469(6) . . Na2a O2a2 yes 2.715(10) 2.638(10) 2.677(10) . . Na2a O3a1 yes 2.648(6) 2.590(6) 2.618(6) . 8_5555 Na2a O3a2 yes 3.055(10) 2.966(11) 3.011(10) . 8_5555 Na2a O3b1 yes 2.607(5) 2.477(5) 2.540(5) . 7_5565 Na2a O3b2 yes 2.941(9) 2.843(9) 2.892(8) . 7_5565 Na2a O4a1 yes 2.971(5) 2.831(5) 2.901(4) . . Na2a O4a2 yes 2.659(10) 2.563(10) 2.611(9) . . Na2a O4b1 yes 2.506(5) 2.468(5) 2.486(5) . 7_5555 Na2a O4b2 yes 2.909(8) 2.815(8) 2.862(8) . 7_5555 Na2a O5a yes 2.695(3) 2.532(3) 2.613(3) . 8_5555 Na2a O6a yes 2.485(3) 2.460(3) 2.473(3) . 8_5555 Na2b O1a yes 3.251(9) 3.156(8) 3.203(8) . 4_4445 Na2b O1a yes 3.306(12) 3.168(12) 3.236(12) . 2_5545 Na2b O1a yes 2.500(8) 2.458(8) 2.479(8) . 9_4545 Na2b O2b1 yes 2.492(5) 2.424(5) 2.458(5) . . Na2b O2b2 yes 2.733(9) 2.686(9) 2.710(9) . . Na2b O3a1 yes 2.714(6) 2.605(6) 2.660(6) . 2_5545 Na2b O3a2 yes 2.464(11) 2.325(11) 2.394(10) . 2_5545 Na2b O3b1 yes 2.972(5) 2.680(5) 2.828(5) . . Na2b O3b2 yes 2.659(9) 2.627(9) 2.642(9) . . Na2b O3b2 yes 3.629(10) 3.462(10) 3.545(10) . 5_4455 Na2b O4a1 yes 2.514(4) 2.489(4) 2.501(4) . 4_4455 Na2b O4a2 yes 2.957(8) 2.888(7) 2.922(8) . 4_4455 Na2b O4b1 yes 2.977(5) 2.781(5) 2.879(5) . . Na2b O4b2 yes 2.672(8) 2.600(8) 2.637(8) . . Na2b O5b yes 2.520(3) 2.433(3) 2.476(3) . 5_4455 Na2b O6b yes 2.575(3) 2.523(3) 2.549(3) . 5_4455 Si1 O1a yes 1.666(4) 1.638(4) 1.652(4) . 1_5545 Si1 O1a yes 1.666(5) 1.638(5) 1.651(5) . 8_5545 Si1 O1a yes 1.666(5) 1.638(5) 1.651(5) . 6_5545 Si1 O4a1 yes 1.603(3) 1.536(3) 1.570(3) . . Si1 O4a1 yes 1.603(3) 1.536(3) 1.570(3) . 8_5555 Si1 O4a1 yes 1.603(5) 1.536(5) 1.569(5) . 6_5555 Si1 O4a2 yes 1.666(7) 1.642(7) 1.653(7) . . Si1 O4a2 yes 1.666(7) 1.642(7) 1.654(7) . 8_5555 Si1 O4a2 yes 1.666(12) 1.642(12) 1.654(13) . 6_5555 Al1 O1b yes 1.700(5) 1.693(5) 1.696(5) . 1_5565 Al1 O1b yes 1.700(5) 1.693(5) 1.696(5) . 5_4465 Al1 O1b yes 1.700(5) 1.693(5) 1.696(5) . 9_4465 Al1 O4b1 yes 1.718(4) 1.712(4) 1.715(4) . . Al1 O4b1 yes 1.718(3) 1.712(3) 1.715(4) . 5_4455 Al1 O4b1 yes 1.718(5) 1.712(5) 1.715(6) . 9_4455 Al1 O4b2 yes 1.847(6) 1.740(6) 1.794(6) . . Al1 O4b2 yes 1.848(6) 1.740(6) 1.794(6) . 5_4455 Al1 O4b2 yes 1.848(9) 1.740(9) 1.794(8) . 9_4455 Si2 O1b yes 1.630(5) 1.625(5) 1.627(5) . . Si2 O1b yes 1.630(5) 1.625(5) 1.627(5) . 5_4455 Si2 O1b yes 1.630(5) 1.625(5) 1.627(5) . 9_4455 Si2 O3b1 yes 1.644(4) 1.594(4) 1.617(4) . . Si2 O3b1 yes 1.644(3) 1.594(3) 1.617(4) . 5_4455 Si2 O3b1 yes 1.644(5) 1.594(5) 1.618(5) . 9_4455 Si2 O3b2 yes 1.720(6) 1.620(6) 1.670(6) . . Si2 O3b2 yes 1.720(6) 1.620(6) 1.669(6) . 5_4455 Si2 O3b2 yes 1.720(11) 1.620(11) 1.669(11) . 9_4455 Al2 O1a yes 1.749(4) 1.724(4) 1.736(4) . . Al2 O1a yes 1.749(5) 1.724(5) 1.736(5) . 8_5555 Al2 O1a yes 1.749(5) 1.724(5) 1.736(5) . 6_5555 Al2 O3a1 yes 1.785(6) 1.731(6) 1.758(6) . . Al2 O3a1 yes 1.785(6) 1.731(6) 1.757(6) . 8_5555 Al2 O3a1 yes 1.785(5) 1.731(5) 1.758(5) . 6_5555 Al2 O3a2 yes 1.656(10) 1.641(10) 1.648(10) . . Al2 O3a2 yes 1.656(10) 1.641(10) 1.648(10) . 8_5555 Al2 O3a2 yes 1.656(10) 1.641(10) 1.648(10) . 6_5555 Si3 O2b1 yes 1.617(5) 1.572(5) 1.594(5) . . Si3 O2b2 yes 1.723(8) 1.604(8) 1.664(9) . . Si3 O4b1 yes 1.638(3) 1.627(3) 1.633(3) . . Si3 O4b2 yes 1.593(4) 1.507(4) 1.550(4) . . Si3 O5a yes 1.618(4) 1.607(4) 1.613(4) . 2_5555 Si3 O5b yes 1.618(4) 1.604(4) 1.611(4) . . Al3 O2a1 yes 1.769(7) 1.720(7) 1.744(6) . . Al3 O2a2 yes 1.769(13) 1.660(13) 1.715(12) . . Al3 O4a1 yes 1.793(3) 1.737(3) 1.765(3) . . Al3 O4a2 yes 1.730(7) 1.698(7) 1.714(7) . . Al3 O5a yes 1.730(4) 1.719(4) 1.724(4) . . Al3 O5b yes 1.731(4) 1.722(4) 1.727(4) . 2_5555 Si4 Al4 yes 3.168(2) 3.142(2) 3.155(2) . 2_5565 Si4 Al4 yes 3.166(2) 3.134(2) 3.150(2) . 3_5565 Si4 O2a1 yes 1.644(7) 1.620(7) 1.631(6) . . Si4 O2a2 yes 1.651(13) 1.587(13) 1.619(12) . . Si4 O3a1 yes 1.626(4) 1.607(4) 1.617(4) . 8_5555 Si4 O3a2 yes 1.674(8) 1.647(7) 1.659(7) . 8_5555 Si4 O6a yes 1.629(3) 1.618(3) 1.624(3) . . Si4 O6b yes 1.633(4) 1.618(4) 1.625(4) . 2_5565 Al4 O2b1 yes 1.784(5) 1.707(5) 1.744(5) . . Al4 O2b2 yes 1.841(9) 1.665(9) 1.754(9) . . Al4 O3b1 yes 1.751(3) 1.712(3) 1.732(3) . . Al4 O3b2 yes 1.709(5) 1.658(5) 1.683(5) . . Al4 O6a yes 1.729(4) 1.708(4) 1.718(4) . 2_5545 Al4 O6b yes 1.721(3) 1.719(3) 1.720(3) . . O1a O1a no 0.873(11) 0.779(11) 0.827(11) . 8_5555 O1a O1a no 0.873(8) 0.779(8) 0.827(9) . 6_5555 O1a O2b1 yes 3.443(11) 3.283(11) 3.363(11) . 5_5565 O1a O2b2 yes 3.633(16) 3.481(16) 3.557(16) . 7_5565 O1a O2b2 yes 3.430(18) 3.354(18) 3.392(16) . 5_5565 O1a O3a1 yes 2.977(8) 2.955(8) 2.965(8) . . O1a O3a1 yes 3.084(7) 3.002(8) 3.044(7) . 8_5555 O1a O3a1 yes 2.643(7) 2.544(7) 2.593(7) . 6_5555 O1a O3a2 yes 2.680(11) 2.600(11) 2.640(11) . . O1a O3a2 yes 2.801(10) 2.749(10) 2.775(10) . 8_5555 O1a O3a2 yes 2.272(10) 2.242(10) 2.257(10) . 6_5555 O1a O4a1 yes 2.732(6) 2.657(6) 2.695(6) . 1_5565 O1a O4a1 yes 2.239(6) 2.177(6) 2.208(6) . 8_5565 O1a O4a1 yes 2.614(8) 2.595(8) 2.605(8) . 6_5565 O1a O4a2 yes 3.016(8) 2.960(8) 2.988(8) . 1_5565 O1a O4a2 yes 2.622(8) 2.542(8) 2.582(7) . 8_5565 O1a O4a2 yes 2.935(11) 2.879(11) 2.907(11) . 6_5565 O1b O1b no 0.705(11) 0.541(11) 0.626(12) . 5_4455 O1b O1b no 0.705(14) 0.542(14) 0.626(15) . 9_4455 O1b O2a1 yes 3.679(15) 3.415(15) 3.546(15) . 4_4445 O1b O2a1 yes 3.506(12) 3.316(11) 3.411(11) . 3_5545 O1b O2a2 yes 3.620(16) 3.441(16) 3.530(15) . 3_5545 O1b O3b1 yes 2.477(8) 2.244(8) 2.360(8) . . O1b O3b1 yes 2.799(7) 2.667(7) 2.731(7) . 5_4455 O1b O3b1 yes 2.690(10) 2.572(11) 2.632(10) . 9_4455 O1b O3b2 yes 2.677(9) 2.588(9) 2.632(9) . . O1b O3b2 yes 2.989(8) 2.903(8) 2.946(8) . 5_4455 O1b O3b2 yes 2.936(12) 2.811(11) 2.873(12) . 9_4455 O1b O4b1 yes 2.484(8) 2.413(8) 2.449(8) . 1_5545 O1b O4b1 yes 2.858(6) 2.796(6) 2.828(6) . 5_4445 O1b O4b1 yes 2.761(10) 2.713(10) 2.736(10) . 9_4445 O1b O4b2 yes 2.817(10) 2.710(10) 2.765(10) . 1_5545 O1b O4b2 yes 3.178(9) 3.003(9) 3.089(9) . 5_4445 O1b O4b2 yes 3.113(12) 2.920(12) 3.017(12) . 9_4445 O2a1 O2a2 no 0.293(11) 0.172(15) 0.221(12) . . O2a1 O3a1 yes 2.570(7) 2.521(7) 2.546(7) . 8_5555 O2a1 O3a2 yes 2.887(10) 2.745(10) 2.817(10) . 8_5555 O2a1 O4a1 yes 2.965(7) 2.826(7) 2.896(7) . . O2a1 O4a2 yes 2.674(9) 2.551(9) 2.613(8) . . O2a1 O5a yes 2.873(10) 2.814(9) 2.843(8) . . O2a1 O5b yes 2.847(6) 2.811(6) 2.829(6) . 2_5555 O2a1 O6a yes 2.691(9) 2.652(8) 2.671(8) . . O2a1 O6b yes 2.679(6) 2.645(6) 2.662(6) . 2_5565 O2a2 O3a1 yes 2.671(11) 2.631(11) 2.651(11) . 8_5555 O2a2 O3a2 yes 2.969(14) 2.842(13) 2.905(14) . 8_5555 O2a2 O4a1 yes 3.050(11) 2.908(11) 2.978(11) . . O2a2 O4a2 yes 2.763(12) 2.649(12) 2.706(12) . . O2a2 O5a yes 2.726(14) 2.710(14) 2.718(13) . . O2a2 O5b yes 2.817(13) 2.772(13) 2.794(12) . 2_5555 O2a2 O6a yes 2.614(14) 2.512(14) 2.563(14) . . O2a2 O6b yes 2.719(13) 2.552(13) 2.636(12) . 2_5565 O2b1 O2b2 no 0.475(10) 0.246(10) 0.349(9) . . O2b1 O3b1 yes 2.792(7) 2.735(7) 2.762(6) . . O2b1 O3b2 yes 2.666(7) 2.399(7) 2.530(8) . . O2b1 O4b1 yes 2.631(5) 2.603(5) 2.615(6) . . O2b1 O4b2 yes 2.435(8) 2.241(9) 2.338(8) . . O2b1 O5a yes 2.727(5) 2.620(5) 2.674(5) . 2_5555 O2b1 O5b yes 2.660(7) 2.589(7) 2.626(7) . . O2b1 O6a yes 2.894(5) 2.883(5) 2.889(5) . 2_5545 O2b1 O6b yes 2.865(7) 2.790(7) 2.827(7) . . O2b2 O3b1 yes 3.075(9) 2.818(9) 2.947(9) . . O2b2 O3b2 yes 2.787(11) 2.692(11) 2.740(10) . . O2b2 O4b1 yes 2.896(8) 2.784(8) 2.840(9) . . O2b2 O4b2 yes 2.628(10) 2.549(10) 2.588(10) . . O2b2 O5a yes 2.702(9) 2.509(8) 2.604(8) . 2_5555 O2b2 O5b yes 2.685(13) 2.574(12) 2.630(12) . . O2b2 O6a yes 2.829(7) 2.715(7) 2.773(9) . 2_5545 O2b2 O6b yes 2.866(13) 2.691(13) 2.779(12) . . O2b2 O6b yes 3.572(7) 3.494(7) 3.534(8) . 3_5555 O3a1 O3a1 yes 2.858(8) 2.802(8) 2.829(8) . 8_5555 O3a1 O3a1 yes 2.858(8) 2.802(8) 2.830(8) . 6_5555 O3a1 O3a2 yes 0.524(10) 0.328(9) 0.424(9) . . O3a1 O3a2 yes 2.777(13) 2.759(13) 2.768(13) . 8_5555 O3a1 O3a2 yes 2.995(13) 2.858(13) 2.927(12) . 6_5555 O3a1 O3b1 yes 3.196(7) 3.079(7) 3.137(6) . 3_5565 O3a1 O3b2 yes 3.322(10) 3.230(10) 3.276(11) . 3_5565 O3a1 O6a yes 3.261(4) 3.200(4) 3.231(4) . . O3a1 O6a yes 2.716(4) 2.685(4) 2.700(4) . 6_5555 O3a1 O6b yes 2.665(6) 2.647(6) 2.656(6) . 4_5565 O3a2 O3a2 yes 2.859(15) 2.780(15) 2.819(15) . 8_5555 O3a2 O3a2 yes 2.859(14) 2.780(14) 2.819(14) . 6_5555 O3a2 O3b1 yes 3.333(9) 3.217(9) 3.274(8) . 3_5565 O3a2 O3b2 yes 3.436(11) 3.303(11) 3.368(12) . 3_5565 O3a2 O6a yes 3.519(7) 3.386(7) 3.452(7) . . O3a2 O6a yes 2.648(7) 2.621(7) 2.634(7) . 6_5555 O3a2 O6b yes 2.601(10) 2.480(10) 2.541(10) . 4_5565 O3b1 O3b1 yes 2.721(4) 2.678(4) 2.697(4) . 5_4455 O3b1 O3b1 yes 2.721(6) 2.678(6) 2.696(6) . 9_4455 O3b1 O3b2 no 0.460(8) 0.310(9) 0.381(9) . . O3b1 O3b2 yes 2.665(7) 2.557(7) 2.612(7) . 5_4455 O3b1 O3b2 yes 2.711(10) 2.645(10) 2.674(11) . 9_4455 O3b1 O6a yes 2.731(4) 2.694(4) 2.712(4) . 2_5545 O3b1 O6b yes 2.908(4) 2.869(4) 2.889(4) . . O3b1 O6b yes 3.441(5) 3.347(4) 3.393(4) . 5_4455 O3b2 O3b2 yes 2.572(8) 2.513(8) 2.542(8) . 5_4455 O3b2 O3b2 yes 2.572(13) 2.513(13) 2.542(13) . 9_4455 O3b2 O4b2 yes 3.593(11) 3.457(11) 3.525(11) . . O3b2 O6a yes 2.919(6) 2.812(6) 2.865(6) . 2_5545 O3b2 O6b yes 2.833(8) 2.794(8) 2.814(8) . . O3b2 O6b yes 3.449(10) 3.368(10) 3.409(9) . 5_4455 O4a1 O4a1 yes 2.649(4) 2.648(4) 2.648(4) . 8_5555 O4a1 O4a1 yes 2.649(5) 2.648(5) 2.648(5) . 6_5555 O4a1 O4a2 no 0.516(7) 0.413(7) 0.464(7) . . O4a1 O4a2 yes 2.647(9) 2.563(9) 2.605(9) . 8_5555 O4a1 O4a2 yes 2.673(13) 2.571(13) 2.623(12) . 6_5555 O4a1 O4b1 yes 3.216(6) 3.157(6) 3.187(6) . 7_5555 O4a1 O4b2 yes 3.269(8) 3.256(8) 3.262(8) . 7_5555 O4a1 O5a yes 2.925(4) 2.883(4) 2.904(4) . . O4a1 O5a yes 3.441(5) 3.406(5) 3.424(5) . 8_5555 O4a1 O5b yes 2.732(4) 2.727(4) 2.730(4) . 2_5555 O4a2 O4a2 yes 2.527(10) 2.471(10) 2.498(10) . 8_5555 O4a2 O4a2 yes 2.527(15) 2.471(15) 2.499(16) . 6_5555 O4a2 O4b1 yes 3.306(11) 3.220(11) 3.263(12) . 7_5555 O4a2 O4b2 yes 3.402(12) 3.381(12) 3.392(13) . 7_5555 O4a2 O5a yes 2.864(9) 2.849(10) 2.856(9) . . O4a2 O5a yes 3.427(11) 3.349(12) 3.387(10) . 8_5555 O4a2 O5b yes 2.961(8) 2.863(8) 2.912(7) . 2_5555 O4b1 O4b1 yes 2.911(5) 2.861(5) 2.887(4) . 5_4455 O4b1 O4b1 yes 2.911(6) 2.861(6) 2.887(7) . 9_4455 O4b1 O4b2 no 0.491(10) 0.326(10) 0.409(9) . . O4b1 O4b2 yes 2.855(6) 2.823(6) 2.839(6) . 5_4455 O4b1 O4b2 yes 2.915(8) 2.845(8) 2.880(8) . 9_4455 O4b1 O5a yes 2.593(4) 2.520(4) 2.557(4) . 2_5555 O4b1 O5b yes 2.691(5) 2.668(5) 2.680(5) . . O4b1 O5b yes 3.355(5) 3.321(5) 3.339(5) . 5_4455 O4b2 O4b2 yes 2.778(6) 2.776(6) 2.777(6) . 5_4455 O4b2 O4b2 yes 2.778(9) 2.776(9) 2.777(9) . 9_4455 O4b2 O5a yes 2.715(5) 2.669(5) 2.692(5) . 2_5555 O4b2 O5b yes 2.622(6) 2.560(6) 2.591(6) . . O4b2 O5b yes 3.344(6) 3.293(6) 3.319(7) . 5_4455 O5a O5b yes 2.846(6) 2.829(6) 2.838(6) . 2_5555 O5a O5b yes 2.652(5) 2.628(5) 2.640(5) . 3_5555 O5a O6a yes 3.187(4) 3.135(4) 3.161(4) . . O5b O6b yes 3.166(4) 3.142(4) 3.154(4) . . O6a O6b yes 2.674(5) 2.661(5) 2.668(5) . 2_5565 O6a O6b yes 2.848(4) 2.841(4) 2.845(4) . 3_5565 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 O2a1 K1a O2a1 yes 120.5(3) 118.3(3) 119.4(2) . . 2_5555 O2a1 K1a O2a1 yes 120.3(4) 119.1(4) 119.7(3) . . 3_5555 O2a1 K1a O2a2 yes 122.3(4) 117.8(3) 120.0(3) . . 2_5555 O2a1 K1a O2a2 yes 119.3(5) 118.6(5) 119.0(4) . . 3_5555 O2a1 K1a O5a yes 58.05(19) 53.11(18) 55.56(15) . . . O2a1 K1a O5a yes 145.36(15) 142.23(15) 143.80(14) . . 2_5555 O2a1 K1a O5a yes 75.37(14) 74.79(16) 75.08(18) . . 3_5555 O2a1 K1a O6a yes 53.58(19) 49.76(18) 51.65(16) . . . O2a1 K1a O6a yes 147.34(15) 145.78(16) 146.57(15) . . 2_5555 O2a1 K1a O6a yes 77.1(2) 75.8(2) 76.47(19) . . 3_5555 O2a1 K1a O6b yes 118.96(19) 116.8(2) 117.87(17) . . 1_5565 O2a1 K1a O2a1 yes 122.6(3) 119.1(3) 120.9(3) 2_5555 . 3_5555 O2a1 K1a O2a2 yes 118.7(4) 118.6(4) 118.6(3) 2_5555 . . O2a1 K1a O2a2 yes 122.4(4) 120.9(4) 121.7(4) 2_5555 . 3_5555 O2a1 K1a O5a yes 76.2(2) 74.5(2) 75.35(17) 2_5555 . . O2a1 K1a O5a yes 57.3(2) 55.3(2) 56.29(16) 2_5555 . 2_5555 O2a1 K1a O5a yes 144.78(14) 144.36(14) 144.57(15) 2_5555 . 3_5555 O2a1 K1a O6a yes 78.0(2) 75.4(2) 76.71(17) 2_5555 . . O2a1 K1a O6a yes 52.88(19) 51.80(19) 52.35(16) 2_5555 . 2_5555 O2a1 K1a O6a yes 148.47(16) 146.45(16) 147.46(15) 2_5555 . 3_5555 O2a1 K1a O6b yes 103.2(2) 102.1(2) 102.67(16) 2_5555 . 1_5565 O2a1 K1a O2a2 yes 122.2(5) 118.8(4) 120.5(4) 3_5555 . . O2a1 K1a O2a2 yes 123.1(4) 117.3(4) 120.2(3) 3_5555 . 2_5555 O2a1 K1a O5a yes 145.07(17) 143.2(2) 144.16(16) 3_5555 . . O2a1 K1a O5a yes 78.4(2) 73.9(2) 76.1(2) 3_5555 . 2_5555 O2a1 K1a O5a yes 57.5(2) 54.9(2) 56.22(18) 3_5555 . 3_5555 O2a1 K1a O6a yes 147.32(15) 146.4(2) 146.83(17) 3_5555 . . O2a1 K1a O6a yes 80.3(2) 74.8(2) 77.6(2) 3_5555 . 2_5555 O2a1 K1a O6a yes 53.1(2) 51.5(2) 52.29(19) 3_5555 . 3_5555 O2a1 K1a O6b yes 47.61(14) 46.44(14) 47.02(13) 3_5555 . 1_5565 O2a2 K1a O2a2 yes 120.5(4) 118.1(4) 119.3(4) . . 2_5555 O2a2 K1a O2a2 yes 120.4(5) 119.0(5) 119.7(5) . . 3_5555 O2a2 K1a O5a yes 55.7(3) 54.0(3) 54.9(3) . . . O2a2 K1a O5a yes 143.7(2) 143.2(2) 143.4(3) . . 2_5555 O2a2 K1a O5a yes 75.8(3) 75.3(3) 75.6(3) . . 3_5555 O2a2 K1a O6a yes 53.1(3) 49.3(3) 51.2(3) . . . O2a2 K1a O6a yes 147.9(3) 145.0(3) 146.5(3) . . 2_5555 O2a2 K1a O6a yes 78.2(3) 76.3(3) 77.2(3) . . 3_5555 O2a2 K1a O6b yes 119.2(3) 117.7(3) 118.5(3) . . 1_5565 O2a2 K1a O2a2 yes 122.9(4) 119.1(4) 121.0(4) 2_5555 . 3_5555 O2a2 K1a O5a yes 76.4(3) 75.1(3) 75.8(3) 2_5555 . . O2a2 K1a O5a yes 56.4(3) 54.9(3) 55.7(3) 2_5555 . 2_5555 O2a2 K1a O5a yes 145.7(3) 142.7(3) 144.2(3) 2_5555 . 3_5555 O2a2 K1a O6a yes 77.8(3) 76.9(3) 77.4(2) 2_5555 . . O2a2 K1a O6a yes 52.4(3) 51.5(3) 51.9(2) 2_5555 . 2_5555 O2a2 K1a O6a yes 147.7(2) 147.0(3) 147.3(3) 2_5555 . 3_5555 O2a2 K1a O6b yes 102.7(3) 102.0(3) 102.4(3) 2_5555 . 1_5565 O2a2 K1a O5a yes 144.3(3) 143.1(3) 143.8(3) 3_5555 . . O2a2 K1a O5a yes 78.8(3) 74.5(3) 76.7(3) 3_5555 . 2_5555 O2a2 K1a O5a yes 55.9(3) 55.2(3) 55.5(3) 3_5555 . 3_5555 O2a2 K1a O6a yes 147.8(3) 145.6(3) 146.7(3) 3_5555 . . O2a2 K1a O6a yes 79.6(3) 77.1(3) 78.3(3) 3_5555 . 2_5555 O2a2 K1a O6a yes 52.6(3) 51.0(3) 51.8(3) 3_5555 . 3_5555 O2a2 K1a O6b yes 48.2(3) 46.5(3) 47.4(3) 3_5555 . 1_5565 O5a K1a O5a yes 92.47(10) 91.33(10) 91.89(12) . . 2_5555 O5a K1a O5a yes 92.32(11) 90.60(11) 91.46(11) . . 3_5555 O5a K1a O6a yes 64.59(11) 61.72(11) 63.16(10) . . . O5a K1a O6a yes 128.09(12) 127.05(12) 127.6(2) . . 2_5555 O5a K1a O6a yes 132.7(3) 128.9(3) 130.75(16) . . 3_5555 O5a K1a O6b yes 168.23(14) 167.36(13) 167.83(10) . . 1_5565 O5a K1a O5a yes 93.30(12) 91.28(12) 92.28(12) 2_5555 . 3_5555 O5a K1a O6a yes 131.71(13) 131.4(2) 131.6(2) 2_5555 . . O5a K1a O6a yes 65.09(11) 63.26(10) 64.17(11) 2_5555 . 2_5555 O5a K1a O6a yes 129.84(19) 126.85(19) 128.34(14) 2_5555 . 3_5555 O5a K1a O6b yes 98.05(12) 95.75(11) 96.90(11) 2_5555 . 1_5565 O5a K1a O6a yes 128.5(2) 124.8(2) 126.63(16) 3_5555 . . O5a K1a O6a yes 133.9(2) 131.1(2) 132.50(14) 3_5555 . 2_5555 O5a K1a O6a yes 64.46(12) 62.79(11) 63.63(13) 3_5555 . 3_5555 O5a K1a O6b yes 96.91(8) 96.12(8) 96.52(13) 3_5555 . 1_5565 O6a K1a O6a yes 98.15(12) 97.00(13) 97.57(13) . . 2_5555 O6a K1a O6a yes 97.82(12) 96.39(12) 97.10(11) . . 3_5555 O6a K1a O6b yes 105.76(7) 103.65(7) 104.70(8) . . 1_5565 O6a K1a O6a yes 99.34(13) 96.80(13) 98.06(12) 2_5555 . 3_5555 O6a K1a O6b yes 51.82(11) 50.07(10) 50.93(10) 2_5555 . 1_5565 O6a K1a O6b yes 47.81(10) 46.84(10) 47.32(9) 3_5555 . 1_5565 O2b1 K1b O2b1 yes 121.1(3) 117.3(3) 119.3(2) . . 2_5555 O2b1 K1b O2b1 yes 121.2(3) 118.2(4) 119.7(3) . . 3_5555 O2b1 K1b O2b2 yes 117.5(3) 115.0(3) 116.3(3) . . 2_5555 O2b1 K1b O2b2 yes 127.4(5) 117.8(5) 122.7(4) . . 3_5555 O2b1 K1b O5a yes 48.28(12) 44.48(12) 46.36(11) . . 2_5555 O2b1 K1b O5a yes 101.03(18) 98.95(17) 100.00(14) . . 3_5555 O2b1 K1b O5b yes 50.30(14) 49.64(14) 49.97(13) . . . O2b1 K1b O5b yes 146.42(19) 143.07(18) 144.81(17) . . 2_5555 O2b1 K1b O5b yes 81.6(2) 74.2(2) 77.90(17) . . 3_5555 O2b1 K1b O6b yes 55.25(11) 53.61(11) 54.42(13) . . . O2b1 K1b O6b yes 145.00(16) 143.59(15) 144.25(16) . . 2_5555 O2b1 K1b O6b yes 79.9(2) 73.6(2) 76.77(16) . . 3_5555 O2b1 K1b O2b1 yes 124.4(3) 117.6(3) 120.9(2) 2_5555 . 3_5555 O2b1 K1b O2b2 yes 127.4(4) 117.1(4) 122.3(3) 2_5555 . . O2b1 K1b O2b2 yes 124.8(4) 111.4(4) 118.0(4) 2_5555 . 3_5555 O2b1 K1b O5a yes 121.0(2) 115.25(19) 118.19(16) 2_5555 . 2_5555 O2b1 K1b O5a yes 47.49(10) 45.85(10) 46.67(12) 2_5555 . 3_5555 O2b1 K1b O5b yes 80.2(2) 75.75(19) 78.08(16) 2_5555 . . O2b1 K1b O5b yes 53.14(19) 48.30(17) 50.68(15) 2_5555 . 2_5555 O2b1 K1b O5b yes 146.74(18) 144.0(2) 145.54(17) 2_5555 . 3_5555 O2b1 K1b O6b yes 78.4(2) 75.4(2) 76.99(15) 2_5555 . . O2b1 K1b O6b yes 58.45(19) 52.14(17) 55.22(15) 2_5555 . 2_5555 O2b1 K1b O6b yes 147.93(19) 141.80(19) 144.97(17) 2_5555 . 3_5555 O2b1 K1b O2b2 yes 118.5(4) 114.9(4) 116.7(4) 3_5555 . . O2b1 K1b O2b2 yes 124.8(3) 123.2(3) 124.0(3) 3_5555 . 2_5555 O2b1 K1b O5a yes 100.8(2) 100.2(2) 100.51(18) 3_5555 . 2_5555 O2b1 K1b O5a yes 119.51(14) 118.77(14) 119.12(16) 3_5555 . 3_5555 O2b1 K1b O5b yes 146.3(2) 143.9(2) 145.12(19) 3_5555 . . O2b1 K1b O5b yes 79.72(16) 78.22(16) 78.96(17) 3_5555 . 2_5555 O2b1 K1b O5b yes 52.3(2) 48.87(18) 50.58(15) 3_5555 . 3_5555 O2b1 K1b O6b yes 145.9(2) 143.43(18) 144.64(18) 3_5555 . . O2b1 K1b O6b yes 78.9(2) 76.86(18) 77.86(17) 3_5555 . 2_5555 O2b1 K1b O6b yes 57.50(19) 52.74(17) 55.09(15) 3_5555 . 3_5555 O2b2 K1b O2b2 yes 121.5(4) 117.1(4) 119.3(3) . . 2_5555 O2b2 K1b O2b2 yes 121.1(5) 118.0(6) 119.6(5) . . 3_5555 O2b2 K1b O5a yes 47.25(15) 45.20(14) 46.22(17) . . 2_5555 O2b2 K1b O5a yes 105.3(3) 99.7(3) 102.5(2) . . 3_5555 O2b2 K1b O5b yes 55.1(3) 50.3(2) 52.7(2) . . . O2b2 K1b O5b yes 149.1(2) 144.0(2) 146.6(2) . . 2_5555 O2b2 K1b O5b yes 76.5(2) 74.7(2) 75.6(2) . . 3_5555 O2b2 K1b O6b yes 59.3(3) 53.4(3) 56.3(2) . . . O2b2 K1b O6b yes 146.8(2) 142.7(2) 144.7(2) . . 2_5555 O2b2 K1b O6b yes 75.3(2) 72.7(2) 74.0(2) . . 3_5555 O2b2 K1b O2b2 yes 124.8(5) 117.4(5) 121.0(4) 2_5555 . 3_5555 O2b2 K1b O5a yes 118.32(18) 115.41(18) 116.9(2) 2_5555 . 2_5555 O2b2 K1b O5a yes 48.25(19) 44.90(19) 46.55(18) 2_5555 . 3_5555 O2b2 K1b O5b yes 76.9(2) 74.6(2) 75.7(2) 2_5555 . . O2b2 K1b O5b yes 54.4(2) 52.44(19) 53.4(2) 2_5555 . 2_5555 O2b2 K1b O5b yes 148.8(2) 146.1(2) 147.4(2) 2_5555 . 3_5555 O2b2 K1b O6b yes 75.16(18) 73.23(18) 74.2(2) 2_5555 . . O2b2 K1b O6b yes 57.94(18) 56.28(17) 57.1(2) 2_5555 . 2_5555 O2b2 K1b O6b yes 147.1(2) 143.9(2) 145.5(2) 2_5555 . 3_5555 O2b2 K1b O5a yes 104.4(3) 101.4(3) 102.9(3) 3_5555 . 2_5555 O2b2 K1b O5a yes 121.0(3) 114.7(3) 117.8(3) 3_5555 . 3_5555 O2b2 K1b O5b yes 148.7(2) 144.8(3) 146.8(3) 3_5555 . . O2b2 K1b O5b yes 80.5(4) 73.0(3) 76.7(3) 3_5555 . 2_5555 O2b2 K1b O5b yes 54.1(2) 52.4(2) 53.2(3) 3_5555 . 3_5555 O2b2 K1b O6b yes 146.5(2) 143.7(2) 145.0(2) 3_5555 . . O2b2 K1b O6b yes 78.4(3) 71.9(3) 75.1(3) 3_5555 . 2_5555 O2b2 K1b O6b yes 58.0(2) 55.8(3) 56.9(3) 3_5555 . 3_5555 O5a K1b O5a yes 76.08(12) 72.60(11) 74.33(11) 2_5555 . 3_5555 O5a K1b O5b yes 48.05(12) 44.80(11) 46.41(11) 2_5555 . . O5a K1b O5b yes 105.43(12) 102.91(12) 104.20(12) 2_5555 . 2_5555 O5a K1b O5b yes 51.58(13) 49.04(12) 50.33(11) 2_5555 . 3_5555 O5a K1b O6b yes 97.47(16) 92.74(15) 95.09(11) 2_5555 . . O5a K1b O6b yes 169.7(2) 166.85(19) 168.29(16) 2_5555 . 2_5555 O5a K1b O6b yes 97.0(2) 93.8(2) 95.44(16) 2_5555 . 3_5555 O5a K1b O5b yes 51.02(12) 49.86(11) 50.44(10) 3_5555 . . O5a K1b O5b yes 46.85(9) 46.67(12) 46.75(10) 3_5555 . 2_5555 O5a K1b O5b yes 105.55(13) 102.78(13) 104.19(13) 3_5555 . 3_5555 O5a K1b O6b yes 96.20(13) 94.77(14) 95.49(13) 3_5555 . . O5a K1b O6b yes 98.4(3) 94.1(2) 96.21(16) 3_5555 . 2_5555 O5a K1b O6b yes 168.81(19) 165.6(2) 167.42(17) 3_5555 . 3_5555 O5b K1b O5b yes 97.6(2) 96.29(19) 96.99(15) . . 2_5555 O5b K1b O5b yes 99.37(18) 93.74(17) 96.56(14) . . 3_5555 O5b K1b O6b yes 64.10(13) 62.02(12) 63.06(10) . . . O5b K1b O6b yes 132.6(3) 130.9(3) 131.8(2) . . 2_5555 O5b K1b O6b yes 129.9(3) 123.2(2) 126.51(16) . . 3_5555 O5b K1b O5b yes 97.95(16) 96.87(16) 97.45(15) 2_5555 . 3_5555 O5b K1b O6b yes 128.3(3) 126.5(3) 127.4(2) 2_5555 . . O5b K1b O6b yes 66.79(18) 61.54(15) 64.11(12) 2_5555 . 2_5555 O5b K1b O6b yes 135.9(2) 129.5(2) 132.66(14) 2_5555 . 3_5555 O5b K1b O6b yes 134.1(3) 127.8(3) 130.92(17) 3_5555 . . O5b K1b O6b yes 131.0(2) 125.4(2) 128.21(14) 3_5555 . 2_5555 O5b K1b O6b yes 63.62(13) 63.35(19) 63.51(14) 3_5555 . 3_5555 O6b K1b O6b yes 93.18(18) 92.01(18) 92.62(14) . . 2_5555 O6b K1b O6b yes 93.63(16) 90.63(16) 92.16(13) . . 3_5555 O6b K1b O6b yes 94.52(16) 91.47(15) 93.01(14) 2_5555 . 3_5555 O1b Na2a O2a1 yes 90.6(3) 84.4(3) 87.5(3) 7_5565 . . O1b Na2a O2a2 yes 89.2(3) 86.0(3) 87.6(3) 7_5565 . . O1b Na2a O3a1 yes 118.56(18) 115.60(19) 117.11(18) 7_5565 . 8_5555 O1b Na2a O3a2 yes 116.6(2) 112.5(2) 114.5(2) 7_5565 . 8_5555 O1b Na2a O3b1 yes 56.56(14) 51.25(14) 53.92(14) 7_5565 . 7_5565 O1b Na2a O3b2 yes 56.76(16) 56.15(16) 56.44(16) 7_5565 . 7_5565 O1b Na2a O4a1 yes 117.87(13) 117.13(13) 117.49(14) 7_5565 . . O1b Na2a O4a2 yes 124.0(2) 122.0(2) 123.0(2) 7_5565 . . O1b Na2a O4b1 yes 58.58(14) 54.93(13) 56.75(13) 7_5565 . 7_5555 O1b Na2a O4b2 yes 61.08(16) 58.90(16) 59.96(16) 7_5565 . 7_5555 O1b Na2a O5a yes 103.89(19) 101.84(19) 102.83(18) 7_5565 . 8_5555 O1b Na2a O6a yes 106.57(17) 104.90(16) 105.72(18) 7_5565 . 8_5555 O1b Na2a O2a1 yes 78.7(4) 74.9(4) 76.7(3) 2_5565 . . O1b Na2a O2a2 yes 77.2(4) 76.6(4) 76.9(4) 2_5565 . . O1b Na2a O3a1 yes 111.2(2) 110.1(2) 110.7(2) 2_5565 . 8_5555 O1b Na2a O3a2 yes 109.8(3) 107.1(3) 108.4(3) 2_5565 . 8_5555 O1b Na2a O3b1 yes 58.45(14) 53.76(14) 56.09(14) 2_5565 . 7_5565 O1b Na2a O3b2 yes 58.85(15) 58.06(14) 58.46(15) 2_5565 . 7_5565 O1b Na2a O4a1 yes 112.40(18) 110.73(18) 111.55(17) 2_5565 . . O1b Na2a O4a2 yes 116.4(3) 115.8(3) 116.1(2) 2_5565 . . O1b Na2a O4b1 yes 60.78(14) 57.50(13) 59.13(14) 2_5565 . 7_5555 O1b Na2a O4b2 yes 62.97(16) 61.16(15) 62.06(15) 2_5565 . 7_5555 O1b Na2a O5a yes 111.1(2) 110.8(2) 111.0(2) 2_5565 . 8_5555 O1b Na2a O6a yes 114.5(2) 113.2(2) 113.9(2) 2_5565 . 8_5555 O1b Na2a O2a1 yes 90.4(3) 83.4(3) 86.8(3) 6_5465 . . O1b Na2a O2a2 yes 89.0(4) 85.0(4) 87.0(4) 6_5465 . . O1b Na2a O3a1 yes 118.0(2) 115.7(2) 116.8(2) 6_5465 . 8_5555 O1b Na2a O3a2 yes 116.6(3) 112.0(3) 114.3(3) 6_5465 . 8_5555 O1b Na2a O3b1 yes 56.51(13) 51.77(14) 54.13(13) 6_5465 . 7_5565 O1b Na2a O3b2 yes 57.02(15) 56.28(15) 56.62(15) 6_5465 . 7_5565 O1b Na2a O4a1 yes 117.60(16) 116.52(16) 117.06(16) 6_5465 . . O1b Na2a O4a2 yes 123.8(2) 121.2(2) 122.5(2) 6_5465 . . O1b Na2a O4b1 yes 58.32(13) 55.20(13) 56.76(13) 6_5465 . 7_5555 O1b Na2a O4b2 yes 60.90(15) 59.01(15) 59.95(15) 6_5465 . 7_5555 O1b Na2a O5a yes 104.4(2) 102.1(2) 103.3(2) 6_5465 . 8_5555 O1b Na2a O6a yes 106.8(2) 105.7(2) 106.3(2) 6_5465 . 8_5555 O2a1 Na2a O3a1 yes 60.81(17) 59.07(17) 59.96(18) . . 8_5555 O2a1 Na2a O3a2 yes 61.9(2) 60.0(2) 60.9(2) . . 8_5555 O2a1 Na2a O3b1 yes 95.71(17) 92.51(17) 94.08(17) . . 7_5565 O2a1 Na2a O3b2 yes 95.5(2) 92.6(2) 94.0(2) . . 7_5565 O2a1 Na2a O4a1 yes 67.10(17) 62.25(17) 64.68(17) . . . O2a1 Na2a O4a2 yes 63.7(2) 59.9(2) 61.8(2) . . . O2a1 Na2a O4b1 yes 99.14(17) 95.69(18) 97.37(18) . . 7_5555 O2a1 Na2a O4b2 yes 98.49(18) 95.19(18) 96.82(19) . . 7_5555 O2a1 Na2a O5a yes 142.08(18) 137.98(19) 140.04(18) . . 8_5555 O2a1 Na2a O6a yes 139.35(18) 136.26(18) 137.82(18) . . 8_5555 O2a2 Na2a O3a1 yes 61.0(3) 59.1(3) 60.1(3) . . 8_5555 O2a2 Na2a O3a2 yes 62.2(3) 60.0(3) 61.1(3) . . 8_5555 O2a2 Na2a O3b1 yes 95.9(3) 92.8(3) 94.4(3) . . 7_5565 O2a2 Na2a O3b2 yes 95.0(3) 93.6(3) 94.3(3) . . 7_5565 O2a2 Na2a O4a1 yes 65.4(3) 63.4(3) 64.4(3) . . . O2a2 Na2a O4a2 yes 62.3(3) 60.8(3) 61.5(3) . . . O2a2 Na2a O4b1 yes 98.9(3) 95.7(3) 97.3(3) . . 7_5555 O2a2 Na2a O4b2 yes 98.2(3) 95.2(3) 96.7(3) . . 7_5555 O2a2 Na2a O5a yes 140.8(3) 138.8(3) 139.8(3) . . 8_5555 O2a2 Na2a O6a yes 140.1(3) 136.0(3) 138.0(3) . . 8_5555 O3a1 Na2a O3b1 yes 78.07(19) 71.84(18) 74.95(18) 8_5555 . 7_5565 O3a1 Na2a O3b2 yes 73.3(2) 72.3(2) 72.8(2) 8_5555 . 7_5565 O3a1 Na2a O4a1 yes 96.90(16) 95.56(16) 96.23(16) 8_5555 . . O3a1 Na2a O4a2 yes 89.5(2) 88.3(2) 88.9(2) 8_5555 . . O3a1 Na2a O4b1 yes 158.47(13) 156.21(13) 157.32(13) 8_5555 . 7_5555 O3a1 Na2a O4b2 yes 157.64(15) 155.61(15) 156.62(15) 8_5555 . 7_5555 O3a1 Na2a O5a yes 137.90(15) 136.94(15) 137.43(15) 8_5555 . 8_5555 O3a1 Na2a O6a yes 79.96(13) 77.47(13) 78.72(13) 8_5555 . 8_5555 O3a2 Na2a O3b1 yes 73.2(3) 70.3(3) 71.7(2) 8_5555 . 7_5565 O3a2 Na2a O3b2 yes 71.1(3) 68.1(3) 69.6(3) 8_5555 . 7_5565 O3a2 Na2a O4a1 yes 100.3(2) 98.3(2) 99.3(2) 8_5555 . . O3a2 Na2a O4a2 yes 93.5(3) 90.5(3) 92.0(3) 8_5555 . . O3a2 Na2a O4b1 yes 159.23(16) 156.74(16) 157.89(16) 8_5555 . 7_5555 O3a2 Na2a O4b2 yes 158.85(17) 156.63(17) 157.72(17) 8_5555 . 7_5555 O3a2 Na2a O5a yes 140.04(18) 137.88(19) 138.98(19) 8_5555 . 8_5555 O3a2 Na2a O6a yes 78.24(17) 76.47(17) 77.36(17) 8_5555 . 8_5555 O3b1 Na2a O4a1 yes 159.31(10) 157.46(10) 158.31(9) 7_5565 . . O3b1 Na2a O4a2 yes 156.70(19) 154.4(2) 155.63(19) 7_5565 . . O3b1 Na2a O4b1 yes 113.12(17) 104.37(17) 108.74(17) 7_5565 . 7_5555 O3b1 Na2a O4b2 yes 114.92(19) 109.28(19) 112.10(19) 7_5565 . 7_5555 O3b1 Na2a O5a yes 125.05(13) 121.51(13) 123.29(13) 7_5565 . 8_5555 O3b1 Na2a O6a yes 66.55(12) 64.45(11) 65.49(11) 7_5565 . 8_5555 O3b2 Na2a O4a1 yes 159.82(15) 157.44(14) 158.62(16) 7_5565 . . O3b2 Na2a O4a2 yes 155.7(2) 154.7(2) 155.2(2) 7_5565 . . O3b2 Na2a O4b1 yes 112.9(2) 109.6(2) 111.3(2) 7_5565 . 7_5555 O3b2 Na2a O4b2 yes 115.2(2) 114.0(2) 114.6(2) 7_5565 . 7_5555 O3b2 Na2a O5a yes 124.91(18) 123.08(18) 124.00(19) 7_5565 . 8_5555 O3b2 Na2a O6a yes 64.66(14) 63.34(14) 64.01(14) 7_5565 . 8_5555 O4a1 Na2a O4b1 yes 73.83(15) 70.32(15) 72.08(15) . . 7_5555 O4a1 Na2a O4b2 yes 69.43(17) 68.43(17) 68.93(17) . . 7_5555 O4a1 Na2a O5a yes 76.73(11) 76.37(11) 76.56(11) . . 8_5555 O4a1 Na2a O6a yes 133.58(11) 132.45(11) 133.02(11) . . 8_5555 O4a2 Na2a O4b1 yes 80.7(2) 78.4(2) 79.6(2) . . 7_5555 O4a2 Na2a O4b2 yes 76.6(2) 76.2(2) 76.4(2) . . 7_5555 O4a2 Na2a O5a yes 81.3(2) 80.3(2) 80.82(19) . . 8_5555 O4a2 Na2a O6a yes 130.51(19) 128.89(19) 129.70(18) . . 8_5555 O4b1 Na2a O4b2 yes 4.92(18) 1.84(18) 3.37(17) 7_5555 . 7_5555 O4b1 Na2a O5a yes 61.55(11) 58.67(10) 60.12(11) 7_5555 . 8_5555 O4b1 Na2a O6a yes 125.67(14) 121.45(14) 123.55(14) 7_5555 . 8_5555 O4b2 Na2a O5a yes 59.80(12) 57.63(11) 58.71(12) 7_5555 . 8_5555 O4b2 Na2a O6a yes 126.55(15) 122.77(15) 124.65(15) 7_5555 . 8_5555 O5a Na2a O6a yes 77.84(9) 75.74(9) 76.78(9) 8_5555 . 8_5555 O1a Na2b O2b1 yes 80.2(2) 75.5(2) 77.9(2) 4_4445 . . O1a Na2b O2b2 yes 75.1(3) 71.7(3) 73.4(3) 4_4445 . . O1a Na2b O3a1 yes 62.73(14) 60.68(15) 61.71(15) 4_4445 . 2_5545 O1a Na2b O3a2 yes 58.2(3) 56.3(2) 57.3(3) 4_4445 . 2_5545 O1a Na2b O3b1 yes 112.44(13) 109.78(13) 111.08(13) 4_4445 . . O1a Na2b O3b2 yes 117.00(16) 112.40(16) 114.67(16) 4_4445 . . O1a Na2b O3b2 yes 152.43(15) 150.46(16) 151.43(15) 4_4445 . 5_4455 O1a Na2b O4a1 yes 55.65(11) 53.73(11) 54.71(11) 4_4445 . 4_4455 O1a Na2b O4a2 yes 59.53(17) 56.83(17) 58.19(17) 4_4445 . 4_4455 O1a Na2b O4b1 yes 107.39(13) 106.14(13) 106.76(13) 4_4445 . . O1a Na2b O4b2 yes 110.58(16) 109.65(16) 110.11(16) 4_4445 . . O1a Na2b O5b yes 116.08(16) 113.67(16) 114.89(16) 4_4445 . 5_4455 O1a Na2b O6b yes 114.74(16) 111.38(16) 113.08(16) 4_4445 . 5_4455 O1a Na2b O2b1 yes 95.7(2) 89.5(2) 92.6(2) 2_5545 . . O1a Na2b O2b2 yes 89.6(3) 86.7(3) 88.2(3) 2_5545 . . O1a Na2b O3a1 yes 60.47(15) 58.35(15) 59.41(15) 2_5545 . 2_5545 O1a Na2b O3a2 yes 54.0(3) 52.8(3) 53.4(3) 2_5545 . 2_5545 O1a Na2b O3b1 yes 120.80(14) 118.34(14) 119.57(14) 2_5545 . . O1a Na2b O3b2 yes 126.47(17) 122.27(17) 124.37(17) 2_5545 . . O1a Na2b O3b2 yes 150.15(17) 148.02(18) 149.08(17) 2_5545 . 5_4455 O1a Na2b O4a1 yes 53.23(12) 50.93(12) 52.09(12) 2_5545 . 4_4455 O1a Na2b O4a2 yes 57.33(19) 54.78(19) 56.06(19) 2_5545 . 4_4455 O1a Na2b O4b1 yes 115.63(14) 114.88(13) 115.25(14) 2_5545 . . O1a Na2b O4b2 yes 120.77(17) 118.88(17) 119.81(17) 2_5545 . . O1a Na2b O5b yes 105.09(17) 102.98(17) 104.03(17) 2_5545 . 5_4455 O1a Na2b O6b yes 103.61(17) 100.18(17) 101.89(16) 2_5545 . 5_4455 O1a Na2b O2b1 yes 89.1(3) 82.7(3) 85.9(3) 9_4545 . . O1a Na2b O2b2 yes 82.4(4) 80.6(4) 81.5(4) 9_4545 . . O1a Na2b O3a1 yes 61.55(16) 59.44(17) 60.50(16) 9_4545 . 2_5545 O1a Na2b O3a2 yes 55.8(3) 54.5(3) 55.1(3) 9_4545 . 2_5545 O1a Na2b O3b1 yes 117.87(19) 114.45(19) 116.15(19) 9_4545 . . O1a Na2b O3b2 yes 123.0(2) 117.7(2) 120.4(2) 9_4545 . . O1a Na2b O3b2 yes 152.31(18) 150.22(19) 151.26(18) 9_4545 . 5_4455 O1a Na2b O4a1 yes 53.54(13) 51.71(13) 52.64(13) 9_4545 . 4_4455 O1a Na2b O4a2 yes 57.72(19) 55.10(19) 56.42(19) 9_4545 . 4_4455 O1a Na2b O4b1 yes 111.42(18) 111.16(19) 111.29(19) 9_4545 . . O1a Na2b O4b2 yes 115.7(2) 114.9(2) 115.3(2) 9_4545 . . O1a Na2b O5b yes 109.4(2) 108.2(2) 108.8(2) 9_4545 . 5_4455 O1a Na2b O6b yes 108.5(2) 105.9(2) 107.2(2) 9_4545 . 5_4455 O2b1 Na2b O3a1 yes 98.64(15) 95.29(15) 96.95(15) . . 2_5545 O2b1 Na2b O3a2 yes 103.2(2) 98.9(2) 101.1(2) . . 2_5545 O2b1 Na2b O3b1 yes 65.21(14) 59.91(14) 62.53(14) . . . O2b1 Na2b O3b2 yes 62.7(2) 56.11(19) 59.4(2) . . . O2b1 Na2b O3b2 yes 103.56(18) 95.73(18) 99.62(18) . . 5_4455 O2b1 Na2b O4a1 yes 96.16(14) 91.69(14) 93.90(15) . . 4_4455 O2b1 Na2b O4a2 yes 95.6(2) 90.1(2) 92.8(2) . . 4_4455 O2b1 Na2b O4b1 yes 59.56(15) 56.46(15) 58.04(14) . . . O2b1 Na2b O4b2 yes 57.31(18) 51.72(18) 54.51(17) . . . O2b1 Na2b O5b yes 136.92(16) 132.09(17) 134.48(16) . . 5_4455 O2b1 Na2b O6b yes 143.33(16) 136.60(16) 139.97(16) . . 5_4455 O2b2 Na2b O3a1 yes 94.2(2) 93.8(2) 94.0(2) . . 2_5545 O2b2 Na2b O3a2 yes 98.4(3) 97.0(3) 97.7(3) . . 2_5545 O2b2 Na2b O3b1 yes 65.3(2) 63.1(2) 64.2(2) . . . O2b2 Na2b O3b2 yes 62.8(3) 60.4(3) 61.6(3) . . . O2b2 Na2b O3b2 yes 104.5(3) 101.7(3) 103.1(3) . . 5_4455 O2b2 Na2b O4a1 yes 94.3(3) 89.5(3) 91.9(2) . . 4_4455 O2b2 Na2b O4a2 yes 92.7(3) 89.5(3) 91.1(3) . . 4_4455 O2b2 Na2b O4b1 yes 61.80(18) 60.14(18) 61.0(2) . . . O2b2 Na2b O4b2 yes 59.2(2) 56.6(2) 57.9(2) . . . O2b2 Na2b O5b yes 138.3(2) 135.6(2) 136.9(2) . . 5_4455 O2b2 Na2b O6b yes 140.79(19) 140.6(2) 140.7(2) . . 5_4455 O3a1 Na2b O3a2 yes 8.5(3) 6.4(3) 7.5(3) 2_5545 . 2_5545 O3a1 Na2b O3b1 yes 71.60(18) 67.90(17) 69.69(18) 2_5545 . . O3a1 Na2b O3b2 yes 78.8(2) 73.9(2) 76.3(2) 2_5545 . . O3a1 Na2b O3b2 yes 91.77(19) 89.84(19) 90.79(19) 2_5545 . 5_4455 O3a1 Na2b O4a1 yes 113.29(18) 108.48(18) 110.91(18) 2_5545 . 4_4455 O3a1 Na2b O4a2 yes 117.2(2) 112.7(2) 115.0(2) 2_5545 . 4_4455 O3a1 Na2b O4b1 yes 155.92(12) 153.91(12) 154.90(12) 2_5545 . . O3a1 Na2b O4b2 yes 153.22(17) 149.02(18) 151.12(18) 2_5545 . . O3a1 Na2b O5b yes 129.57(15) 126.37(15) 127.98(15) 2_5545 . 5_4455 O3a1 Na2b O6b yes 61.53(12) 61.01(11) 61.25(12) 2_5545 . 5_4455 O3a2 Na2b O3b1 yes 78.7(3) 75.6(3) 77.1(3) 2_5545 . . O3a2 Na2b O3b2 yes 86.1(3) 81.6(3) 83.8(3) 2_5545 . . O3a2 Na2b O3b2 yes 97.0(3) 95.4(3) 96.2(3) 2_5545 . 5_4455 O3a2 Na2b O4a1 yes 106.0(3) 102.4(3) 104.2(3) 2_5545 . 4_4455 O3a2 Na2b O4a2 yes 109.9(3) 106.7(3) 108.3(3) 2_5545 . 4_4455 O3a2 Na2b O4b1 yes 158.14(19) 157.20(18) 157.68(18) 2_5545 . . O3a2 Na2b O4b2 yes 156.2(2) 154.8(2) 155.5(2) 2_5545 . . O3a2 Na2b O5b yes 123.7(2) 122.1(2) 122.9(2) 2_5545 . 5_4455 O3a2 Na2b O6b yes 62.33(19) 61.16(19) 61.8(2) 2_5545 . 5_4455 O3b1 Na2b O3b2 yes 47.18(11) 46.20(11) 46.69(11) . . 5_4455 O3b1 Na2b O4a1 yes 156.76(10) 154.75(11) 155.80(10) . . 4_4455 O3b1 Na2b O4a2 yes 156.08(19) 154.5(2) 155.3(2) . . 4_4455 O3b1 Na2b O4b1 yes 98.42(15) 95.94(15) 97.17(15) . . . O3b1 Na2b O4b2 yes 92.6(2) 88.3(2) 90.4(2) . . . O3b1 Na2b O5b yes 134.75(12) 132.00(13) 133.40(13) . . 5_4455 O3b1 Na2b O6b yes 79.24(12) 76.82(12) 78.04(12) . . 5_4455 O3b2 Na2b O3b2 yes 46.23(14) 45.11(14) 45.67(14) . . 5_4455 O3b2 Na2b O4a1 yes 154.82(18) 151.57(19) 153.19(17) . . 4_4455 O3b2 Na2b O4a2 yes 152.7(3) 150.7(3) 151.8(3) . . 4_4455 O3b2 Na2b O4b1 yes 92.3(2) 88.9(2) 90.6(2) . . . O3b2 Na2b O4b2 yes 86.4(3) 81.3(3) 83.8(3) . . . O3b2 Na2b O5b yes 132.83(17) 127.88(17) 130.38(17) . . 5_4455 O3b2 Na2b O6b yes 83.05(19) 81.09(19) 82.07(18) . . 5_4455 O3b2 Na2b O4a1 yes 153.76(15) 151.82(15) 152.77(15) 5_4455 . 4_4455 O3b2 Na2b O4a2 yes 150.73(19) 148.8(2) 149.76(19) 5_4455 . 4_4455 O3b2 Na2b O4b1 yes 95.97(19) 94.45(18) 95.19(18) 5_4455 . . O3b2 Na2b O4b2 yes 91.3(2) 88.8(2) 90.0(2) 5_4455 . . O3b2 Na2b O5b yes 88.56(14) 86.20(14) 87.38(14) 5_4455 . 5_4455 O3b2 Na2b O6b yes 52.98(18) 50.83(18) 51.90(17) 5_4455 . 5_4455 O4a1 Na2b O4a2 yes 4.9(2) 3.3(2) 4.1(2) 4_4455 . 4_4455 O4a1 Na2b O4b1 yes 73.71(14) 70.77(14) 72.24(14) 4_4455 . . O4a1 Na2b O4b2 yes 79.6(2) 77.94(19) 78.8(2) 4_4455 . . O4a1 Na2b O5b yes 66.99(11) 66.05(11) 66.52(11) 4_4455 . 5_4455 O4a1 Na2b O6b yes 127.28(14) 121.35(14) 124.33(14) 4_4455 . 5_4455 O4a2 Na2b O4b1 yes 69.2(2) 67.6(2) 68.4(2) 4_4455 . . O4a2 Na2b O4b2 yes 75.3(3) 74.7(3) 75.0(3) 4_4455 . . O4a2 Na2b O5b yes 65.49(15) 63.87(15) 64.67(16) 4_4455 . 5_4455 O4a2 Na2b O6b yes 128.1(2) 124.1(2) 126.1(2) 4_4455 . 5_4455 O4b1 Na2b O4b2 yes 7.97(19) 5.64(19) 6.82(19) . . . O4b1 Na2b O5b yes 77.80(12) 75.64(12) 76.71(12) . . 5_4455 O4b1 Na2b O6b yes 139.83(12) 137.92(12) 138.86(12) . . 5_4455 O4b2 Na2b O5b yes 81.64(16) 80.10(16) 80.86(16) . . 5_4455 O4b2 Na2b O6b yes 137.44(15) 135.60(15) 136.56(15) . . 5_4455 O5b Na2b O6b yes 78.91(10) 76.56(10) 77.74(10) 5_4455 . 5_4455 O1a Si1 O4a1 yes 116.0(4) 111.1(3) 113.6(3) 1_5545 . . O1a Si1 O4a1 yes 89.6(3) 83.6(3) 86.5(3) 1_5545 . 8_5555 O1a Si1 O4a1 yes 109.5(4) 106.4(4) 107.9(4) 1_5545 . 6_5555 O1a Si1 O4a2 yes 130.4(4) 128.4(4) 129.4(4) 1_5545 . . O1a Si1 O4a2 yes 105.0(3) 100.6(3) 102.8(3) 1_5545 . 8_5555 O1a Si1 O4a2 yes 123.8(5) 122.6(4) 123.2(4) 1_5545 . 6_5555 O1a Si1 O4a1 yes 109.5(4) 106.4(4) 107.9(4) 8_5545 . . O1a Si1 O4a1 yes 116.0(3) 111.1(3) 113.5(3) 8_5545 . 8_5555 O1a Si1 O4a1 yes 89.6(4) 83.6(4) 86.6(4) 8_5545 . 6_5555 O1a Si1 O4a2 yes 123.8(4) 122.6(4) 123.2(4) 8_5545 . . O1a Si1 O4a2 yes 130.4(3) 128.4(3) 129.4(3) 8_5545 . 8_5555 O1a Si1 O4a2 yes 105.0(5) 100.6(5) 102.8(5) 8_5545 . 6_5555 O1a Si1 O4a1 yes 89.6(3) 83.6(3) 86.5(3) 6_5545 . . O1a Si1 O4a1 yes 109.5(4) 106.4(4) 107.9(4) 6_5545 . 8_5555 O1a Si1 O4a1 yes 116.0(4) 111.1(4) 113.6(4) 6_5545 . 6_5555 O1a Si1 O4a2 yes 105.0(3) 100.6(3) 102.8(3) 6_5545 . . O1a Si1 O4a2 yes 123.8(5) 122.6(4) 123.2(4) 6_5545 . 8_5555 O1a Si1 O4a2 yes 130.4(5) 128.4(5) 129.4(5) 6_5545 . 6_5555 O4a1 Si1 O4a1 yes 117.0(2) 113.1(2) 115.0(2) . . 8_5555 O4a1 Si1 O4a1 yes 117.00(19) 113.14(18) 115.07(18) . . 6_5555 O4a1 Si1 O4a2 yes 109.5(5) 106.1(5) 107.8(5) . . 8_5555 O4a1 Si1 O4a2 yes 110.2(3) 107.5(3) 108.9(3) . . 6_5555 O4a1 Si1 O4a1 yes 117.0(2) 113.1(2) 115.1(2) 8_5555 . 6_5555 O4a1 Si1 O4a2 yes 110.2(4) 107.5(4) 108.8(4) 8_5555 . . O4a1 Si1 O4a2 yes 109.5(4) 106.1(4) 107.8(4) 8_5555 . 6_5555 O4a1 Si1 O4a2 yes 109.5(4) 106.1(4) 107.8(4) 6_5555 . . O4a1 Si1 O4a2 yes 110.2(5) 107.5(5) 108.8(5) 6_5555 . 8_5555 O4a2 Si1 O4a2 yes 99.5(5) 96.8(5) 98.1(5) . . 8_5555 O4a2 Si1 O4a2 yes 99.5(4) 96.8(4) 98.2(4) . . 6_5555 O4a2 Si1 O4a2 yes 99.5(5) 96.8(5) 98.1(5) 8_5555 . 6_5555 O1b Al1 O4b1 yes 93.6(4) 90.0(4) 91.8(4) 1_5565 . . O1b Al1 O4b1 yes 113.7(3) 110.3(3) 112.0(3) 1_5565 . 5_4455 O1b Al1 O4b1 yes 108.0(4) 105.3(4) 106.7(4) 1_5565 . 9_4455 O1b Al1 O4b2 yes 105.6(4) 103.8(4) 104.7(5) 1_5565 . . O1b Al1 O4b2 yes 128.0(4) 121.1(4) 124.5(4) 1_5565 . 5_4455 O1b Al1 O4b2 yes 122.8(5) 116.4(5) 119.6(5) 1_5565 . 9_4455 O1b Al1 O4b1 yes 108.0(5) 105.3(5) 106.6(5) 5_4465 . . O1b Al1 O4b1 yes 93.6(4) 90.0(4) 91.8(4) 5_4465 . 5_4455 O1b Al1 O4b1 yes 113.7(6) 110.3(6) 112.0(6) 5_4465 . 9_4455 O1b Al1 O4b2 yes 122.8(6) 116.4(6) 119.6(6) 5_4465 . . O1b Al1 O4b2 yes 105.6(4) 103.8(4) 104.7(4) 5_4465 . 5_4455 O1b Al1 O4b2 yes 128.0(6) 121.1(6) 124.5(6) 5_4465 . 9_4455 O1b Al1 O4b1 yes 113.7(3) 110.3(3) 112.0(3) 9_4465 . . O1b Al1 O4b1 yes 108.0(4) 105.3(4) 106.6(4) 9_4465 . 5_4455 O1b Al1 O4b1 yes 93.6(5) 90.0(5) 91.8(5) 9_4465 . 9_4455 O1b Al1 O4b2 yes 128.0(3) 121.1(4) 124.6(4) 9_4465 . . O1b Al1 O4b2 yes 122.8(5) 116.4(5) 119.6(5) 9_4465 . 5_4455 O1b Al1 O4b2 yes 105.6(6) 103.8(6) 104.7(6) 9_4465 . 9_4455 O4b1 Al1 O4b1 yes 116.0(3) 113.1(3) 114.6(3) . . 5_4455 O4b1 Al1 O4b1 yes 116.0(2) 113.1(2) 114.6(2) . . 9_4455 O4b1 Al1 O4b2 yes 110.2(3) 105.9(3) 108.0(3) . . 5_4455 O4b1 Al1 O4b2 yes 111.5(2) 109.2(2) 110.3(2) . . 9_4455 O4b1 Al1 O4b1 yes 116.0(2) 113.1(2) 114.6(2) 5_4455 . 9_4455 O4b1 Al1 O4b2 yes 111.5(3) 109.2(3) 110.3(3) 5_4455 . . O4b1 Al1 O4b2 yes 110.2(3) 105.9(3) 108.0(3) 5_4455 . 9_4455 O4b1 Al1 O4b2 yes 110.2(3) 105.9(2) 108.0(3) 9_4455 . . O4b1 Al1 O4b2 yes 111.5(3) 109.2(3) 110.3(3) 9_4455 . 5_4455 O4b2 Al1 O4b2 yes 103.6(3) 99.4(3) 101.5(3) . . 5_4455 O4b2 Al1 O4b2 yes 103.6(3) 99.4(3) 101.4(3) . . 9_4455 O4b2 Al1 O4b2 yes 103.6(4) 99.4(3) 101.4(4) 5_4455 . 9_4455 O1b Si2 O3b1 yes 98.5(4) 88.2(4) 93.4(4) . . . O1b Si2 O3b1 yes 117.8(3) 111.5(3) 114.7(3) . . 5_4455 O1b Si2 O3b1 yes 110.7(5) 106.0(5) 108.4(5) . . 9_4455 O1b Si2 O3b2 yes 109.5(4) 102.5(4) 106.0(4) . . . O1b Si2 O3b2 yes 127.3(3) 126.2(3) 126.7(3) . . 5_4455 O1b Si2 O3b2 yes 123.9(5) 118.5(5) 121.3(5) . . 9_4455 O1b Si2 O3b1 yes 110.7(6) 106.0(5) 108.4(5) 5_4455 . . O1b Si2 O3b1 yes 98.5(4) 88.2(4) 93.4(4) 5_4455 . 5_4455 O1b Si2 O3b1 yes 117.8(6) 111.5(6) 114.7(6) 5_4455 . 9_4455 O1b Si2 O3b2 yes 123.9(6) 118.5(5) 121.3(6) 5_4455 . . O1b Si2 O3b2 yes 109.5(4) 102.5(4) 106.0(4) 5_4455 . 5_4455 O1b Si2 O3b2 yes 127.3(7) 126.2(7) 126.7(7) 5_4455 . 9_4455 O1b Si2 O3b1 yes 117.8(3) 111.5(4) 114.6(3) 9_4455 . . O1b Si2 O3b1 yes 110.7(5) 106.0(5) 108.4(5) 9_4455 . 5_4455 O1b Si2 O3b1 yes 98.5(6) 88.2(5) 93.4(6) 9_4455 . 9_4455 O1b Si2 O3b2 yes 127.3(3) 126.2(3) 126.7(3) 9_4455 . . O1b Si2 O3b2 yes 123.9(4) 118.5(5) 121.3(5) 9_4455 . 5_4455 O1b Si2 O3b2 yes 109.5(6) 102.5(6) 106.0(6) 9_4455 . 9_4455 O3b1 Si2 O3b1 yes 115.0(3) 111.1(3) 113.0(3) . . 5_4455 O3b1 Si2 O3b1 yes 115.0(2) 111.1(2) 112.9(2) . . 9_4455 O3b1 Si2 O3b2 yes 107.4(4) 103.1(4) 105.3(4) . . 5_4455 O3b1 Si2 O3b2 yes 110.3(3) 107.4(3) 108.9(3) . . 9_4455 O3b1 Si2 O3b1 yes 115.0(2) 111.1(2) 112.9(2) 5_4455 . 9_4455 O3b1 Si2 O3b2 yes 110.3(4) 107.4(4) 108.9(4) 5_4455 . . O3b1 Si2 O3b2 yes 107.4(3) 103.1(3) 105.2(3) 5_4455 . 9_4455 O3b1 Si2 O3b2 yes 107.4(4) 103.1(4) 105.2(4) 9_4455 . . O3b1 Si2 O3b2 yes 110.3(4) 107.4(4) 108.9(4) 9_4455 . 5_4455 O3b2 Si2 O3b2 yes 100.0(4) 98.3(4) 99.1(4) . . 5_4455 O3b2 Si2 O3b2 yes 100.0(4) 98.3(4) 99.2(4) . . 9_4455 O3b2 Si2 O3b2 yes 100.0(4) 98.3(4) 99.2(4) 5_4455 . 9_4455 O1a Al2 O3a1 yes 118.2(4) 114.2(4) 116.1(4) . . . O1a Al2 O3a1 yes 124.7(3) 117.9(3) 121.3(3) . . 8_5555 O1a Al2 O3a1 yes 99.8(3) 92.1(2) 95.9(3) . . 6_5555 O1a Al2 O3a2 yes 104.6(4) 100.4(4) 102.5(4) . . . O1a Al2 O3a2 yes 111.3(4) 109.0(4) 110.1(4) . . 8_5555 O1a Al2 O3a2 yes 83.9(4) 83.4(4) 83.6(4) . . 6_5555 O1a Al2 O3a1 yes 99.8(4) 92.1(4) 95.9(4) 8_5555 . . O1a Al2 O3a1 yes 118.2(4) 114.2(4) 116.2(4) 8_5555 . 8_5555 O1a Al2 O3a1 yes 124.7(3) 117.9(3) 121.2(3) 8_5555 . 6_5555 O1a Al2 O3a2 yes 83.9(5) 83.4(5) 83.6(5) 8_5555 . . O1a Al2 O3a2 yes 104.6(4) 100.4(4) 102.5(4) 8_5555 . 8_5555 O1a Al2 O3a2 yes 111.3(4) 109.0(4) 110.2(4) 8_5555 . 6_5555 O1a Al2 O3a1 yes 124.7(4) 117.9(4) 121.2(4) 6_5555 . . O1a Al2 O3a1 yes 99.8(3) 92.1(3) 95.9(3) 6_5555 . 8_5555 O1a Al2 O3a1 yes 118.2(4) 114.2(4) 116.1(4) 6_5555 . 6_5555 O1a Al2 O3a2 yes 111.3(5) 109.0(5) 110.1(5) 6_5555 . . O1a Al2 O3a2 yes 83.9(4) 83.4(4) 83.6(4) 6_5555 . 8_5555 O1a Al2 O3a2 yes 104.6(5) 100.4(5) 102.5(5) 6_5555 . 6_5555 O3a1 Al2 O3a1 yes 108.4(2) 106.0(2) 107.2(2) . . 8_5555 O3a1 Al2 O3a1 yes 108.4(3) 106.0(2) 107.2(3) . . 6_5555 O3a1 Al2 O3a2 yes 110.1(4) 107.4(4) 108.7(4) . . 8_5555 O3a1 Al2 O3a2 yes 122.3(4) 114.8(4) 118.5(4) . . 6_5555 O3a1 Al2 O3a1 yes 108.4(2) 106.0(2) 107.2(2) 8_5555 . 6_5555 O3a1 Al2 O3a2 yes 122.3(3) 114.8(3) 118.5(3) 8_5555 . . O3a1 Al2 O3a2 yes 110.1(4) 107.4(4) 108.7(4) 8_5555 . 6_5555 O3a1 Al2 O3a2 yes 110.1(3) 107.4(3) 108.7(3) 6_5555 . . O3a1 Al2 O3a2 yes 122.3(4) 114.8(4) 118.5(4) 6_5555 . 8_5555 O3a2 Al2 O3a2 yes 120.6(4) 114.7(4) 117.6(4) . . 8_5555 O3a2 Al2 O3a2 yes 120.6(4) 114.7(4) 117.6(4) . . 6_5555 O3a2 Al2 O3a2 yes 120.6(5) 114.7(5) 117.6(5) 8_5555 . 6_5555 O2b1 Si3 O4b1 yes 110.2(2) 106.5(2) 108.3(2) . . . O2b1 Si3 O4b2 yes 100.3(4) 91.9(4) 96.1(4) . . . O2b1 Si3 O5a yes 115.5(2) 110.4(2) 113.0(3) . . 2_5555 O2b1 Si3 O5b yes 112.3(3) 107.8(3) 110.0(3) . . . O2b2 Si3 O4b1 yes 120.7(4) 117.0(4) 118.9(3) . . . O2b2 Si3 O4b2 yes 108.4(4) 106.0(4) 107.2(4) . . . O2b2 Si3 O5a yes 110.6(4) 100.2(4) 105.3(4) . . 2_5555 O2b2 Si3 O5b yes 108.6(4) 105.0(5) 106.8(4) . . . O4b1 Si3 O5a yes 106.4(2) 101.6(2) 104.0(2) . . 2_5555 O4b1 Si3 O5b yes 112.2(2) 110.7(2) 111.4(2) . . . O4b2 Si3 O5a yes 121.1(3) 112.6(3) 116.8(3) . . 2_5555 O4b2 Si3 O5b yes 110.4(3) 109.8(3) 110.1(3) . . . O5a Si3 O5b yes 110.55(18) 109.49(19) 109.99(18) 2_5555 . . O2a1 Al3 O4a1 yes 112.9(2) 109.5(2) 111.2(2) . . . O2a1 Al3 O4a2 yes 100.8(3) 95.4(3) 98.2(3) . . . O2a1 Al3 O4a2 yes 110.9(3) 106.7(3) 108.8(2) . . 6_5555 O2a1 Al3 O5a yes 110.5(3) 109.6(3) 110.1(3) . . . O2a1 Al3 O5b yes 109.6(3) 108.8(3) 109.2(3) . . 2_5555 O2a2 Al3 O2b2 yes 151.5(5) 149.7(5) 150.6(5) . . 3_5555 O2a2 Al3 O4a1 yes 120.0(3) 115.4(3) 117.7(3) . . . O2a2 Al3 O4a2 yes 104.9(3) 103.6(3) 104.2(3) . . . O2a2 Al3 O4a2 yes 112.5(4) 110.0(4) 111.2(4) . . 6_5555 O2a2 Al3 O5a yes 106.1(5) 102.8(4) 104.4(4) . . . O2a2 Al3 O5b yes 109.9(5) 107.3(4) 108.6(4) . . 2_5555 O2b2 Al3 O4a1 yes 86.8(2) 83.9(2) 85.3(2) 3_5555 . . O2b2 Al3 O4a2 yes 95.8(3) 94.9(3) 95.4(3) 3_5555 . . O2b2 Al3 O5b yes 83.1(3) 79.5(3) 81.3(2) 3_5555 . 2_5555 O2b2 Al3 O6a yes 111.3(2) 109.9(2) 110.6(2) 3_5555 . . O4a1 Al3 O5a yes 113.22(17) 112.10(17) 112.66(17) . . . O4a1 Al3 O5b yes 104.03(18) 101.66(18) 102.84(18) . . 2_5555 O4a1 Al3 O6a yes 119.34(13) 115.86(13) 117.58(14) . . . O4a2 Al3 O5a yes 112.5(4) 112.2(4) 112.3(4) . . . O4a2 Al3 O5b yes 118.1(3) 113.3(3) 115.7(3) . . 2_5555 O4a2 Al3 O6a yes 104.7(2) 101.8(2) 103.2(3) . . . O5a Al3 O5b yes 110.90(17) 110.37(17) 110.62(17) . . 2_5555 O2a1 Si4 O3a1 yes 104.4(3) 102.0(3) 103.2(3) . . 8_5555 O2a1 Si4 O3a2 yes 122.0(4) 113.5(4) 117.8(4) . . 8_5555 O2a1 Si4 O6a yes 111.7(4) 108.9(4) 110.3(3) . . . O2a1 Si4 O6b yes 110.4(3) 109.0(3) 109.7(3) . . 2_5565 O2a2 Si4 O3a1 yes 112.5(4) 107.6(3) 110.1(3) . . 8_5555 O2a2 Si4 O3a2 yes 127.8(4) 121.7(4) 124.8(4) . . 8_5555 O2a2 Si4 O6a yes 105.7(5) 103.1(5) 104.4(5) . . . O2a2 Si4 O6b yes 111.8(4) 105.5(5) 108.7(4) . . 2_5565 O2b2 Si4 O3a1 yes 94.5(3) 91.6(3) 93.0(3) 3_5565 . 8_5555 O3a1 Si4 O6a yes 114.7(3) 111.1(3) 112.9(3) 8_5555 . . O3a1 Si4 O6b yes 110.3(2) 109.8(2) 110.1(2) 8_5555 . 2_5565 O3a2 Si4 O6a yes 108.3(5) 105.0(4) 106.7(4) 8_5555 . . O3a2 Si4 O6b yes 105.6(4) 97.3(4) 101.4(4) 8_5555 . 2_5565 O6a Si4 O6b yes 110.67(17) 110.18(17) 110.43(17) . . 2_5565 O2a1 Al4 O3b1 yes 88.6(2) 83.9(2) 86.2(2) 3_5545 . . O2a1 Al4 O3b2 yes 94.5(3) 90.8(3) 92.6(3) 3_5545 . . O2a1 Al4 O5b yes 110.72(18) 107.50(17) 109.09(16) 3_5545 . . O2a2 Al4 O3b1 yes 90.7(3) 87.2(3) 88.9(2) 3_5545 . . O2a2 Al4 O3b2 yes 98.2(3) 93.2(3) 95.7(3) 3_5545 . . O2a2 Al4 O5b yes 111.1(3) 108.3(3) 109.7(3) 3_5545 . . O2b1 Al4 O3b1 yes 105.8(2) 104.7(2) 105.2(2) . . . O2b1 Al4 O3b2 yes 99.7(3) 90.7(3) 95.2(3) . . . O2b1 Al4 O6a yes 114.7(2) 111.6(2) 113.1(2) . . 2_5545 O2b1 Al4 O6b yes 110.5(2) 108.2(2) 109.4(3) . . . O2b2 Al4 O3b1 yes 118.4(3) 112.4(3) 115.4(3) . . . O2b2 Al4 O3b2 yes 107.1(3) 104.4(3) 105.7(4) . . . O2b2 Al4 O6a yes 110.0(4) 102.2(4) 106.0(4) . . 2_5545 O2b2 Al4 O6b yes 107.7(4) 104.7(5) 106.3(4) . . . O3b1 Al4 O5b yes 117.46(19) 113.95(19) 115.73(18) . . . O3b1 Al4 O6a yes 104.8(2) 102.44(19) 103.6(2) . . 2_5545 O3b1 Al4 O6b yes 114.77(18) 112.46(18) 113.61(18) . . . O3b2 Al4 O5b yes 104.3(3) 102.9(3) 103.6(3) . . . O3b2 Al4 O6a yes 117.0(3) 112.7(3) 114.8(3) . . 2_5545 O3b2 Al4 O6b yes 113.8(3) 109.3(3) 111.6(3) . . . O5b Al4 O6a yes 140.67(11) 136.86(11) 138.75(11) . . 2_5545 O6a Al4 O6b yes 112.14(16) 111.17(15) 111.67(15) 2_5545 . . Si1 O1a Al2 yes 150.3(4) 144.2(3) 147.2(3) 1_5565 . . Al1 O1b Si2 yes 155.5(6) 153.6(7) 154.6(6) 1_5545 . . Al3 O2a1 Si4 yes 137.7(7) 132.3(7) 135.1(6) . . . Al3 O2a1 Al4 yes 153.1(3) 145.8(3) 149.5(3) . . 2_5565 Al3 O2a2 Si4 yes 138.9(9) 138.3(8) 138.6(8) . . . Al3 O2a2 Al4 yes 156.1(5) 154.2(5) 155.2(5) . . 2_5565 Si3 O2b1 Al4 yes 142.7(5) 135.1(5) 138.9(4) . . . Si3 O2b2 Si4 yes 163.6(4) 158.3(5) 161.1(4) . . 2_5545 Si3 O2b2 Al4 yes 137.9(9) 127.2(8) 132.4(7) . . . Al3 O2b2 Al4 yes 160.2(4) 156.7(4) 158.5(4) 2_5555 . . Al2 O3a1 Si4 yes 138.0(2) 134.7(2) 136.4(2) . . 6_5555 Al2 O3a2 Si4 yes 143.3(4) 141.9(5) 142.6(4) . . 6_5555 Si2 O3b1 Al4 yes 140.3(3) 137.7(3) 139.2(3) . . . Si2 O3b2 Al4 yes 141.9(6) 136.3(6) 139.0(5) . . . Si1 O4a1 Al3 yes 141.2(3) 138.8(3) 140.1(3) . . . Si1 O4a2 Al3 yes 137.3(6) 137.2(6) 137.2(6) . . . Al3 O4a2 Al3 yes 160.8(5) 157.9(5) 159.3(5) . . 8_5555 Al1 O4b1 Si3 yes 140.3(3) 137.7(3) 139.1(3) . . . Al1 O4b2 Si3 yes 140.1(4) 138.7(4) 139.3(5) . . . Si3 O5a Al3 yes 143.8(2) 139.8(2) 141.9(2) 3_5555 . . Si3 O5b Al3 yes 142.6(2) 140.4(2) 141.5(2) . . 3_5555 Al3 O6a Al4 yes 157.73(16) 154.14(16) 155.96(16) . . 3_5565 Si4 O6a Al4 yes 142.1(2) 139.7(2) 140.9(2) . . 3_5565 Si4 O6b Al4 yes 143.2(2) 139.2(2) 141.2(2) 3_5545 . . data_P63 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Al4 Ca0.03 K0.54 Na3.24 O16 Si4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 573 _chemical_melting_point ? _space_group_crystal_system hexagonal _space_group_name_H-M_alt 'P 63' _space_group_name_Hall 'P 6c' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 _cell_length_a 9.9818(4) _cell_length_b 9.9818(4) _cell_length_c 8.3622(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 721.55(10) _cell_formula_units_Z 2 _cell_measurement_reflns_used 12279 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.6 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure cryst _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.6366 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 565 _exptl_absorpt_coefficient_mu 0.208 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details Jana2006 _exptl_absorpt_correction_T_min 0.8719 _exptl_absorpt_correction_T_max 0.9602 _exptl_special_details ;Beamline D3, Synchrotron HASYLAB/DESY, MarCCD165 ; _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Synchrotron' _diffrn_radiation_wavelength 0.4 _diffrn_source 'Hasylab/DESY' _diffrn_radiation_monochromator 'unknown' _diffrn_measurement_device_type ? _diffrn_measurement_device 'Huber 4-circle' _diffrn_measurement_method 'rotation' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 112979 _diffrn_reflns_av_R_equivalents 0.0659 _diffrn_reflns_av_unetI/netI 0.0104 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 27.62 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_max 0.97 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 5265 _reflns_number_gt 4288 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0522 _refine_ls_R_factor_gt 0.0451 _refine_ls_wR_factor_gt 0.0609 _refine_ls_wR_factor_ref 0.0613 _refine_ls_goodness_of_fit_ref 3.45 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5265 _refine_ls_number_parameters 91 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0082 _refine_ls_shift/su_mean 0.0024 _refine_diff_density_max 1.20 _refine_diff_density_min -1.66 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 66E2(8) _refine_ls_abs_structure_details ; 1174 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack 0.1(3) _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K 0.076 0.080 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.009 0.007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Al 0.018 0.016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.025 0.021 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'MAR' _computing_cell_refinement 'EVALCCD' _computing_data_reduction 'EVALCCD, Jana2006' _computing_structure_solution 'coordinates from model' _computing_structure_refinement Jana2006 _computing_molecular_graphics 'unknown' _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group K K1a 0 0 0 0.0346(2) Uani d . 0.57 . . Na Na1a 0 0 0 0.0346(2) Uani d . 0.24 . . Na Na2a 0.55381(6) 0.99696(6) 0.5043(2) 0.02522(19) Uani d . 1 . . Si Si1 0.666667 0.333333 0.3095(2) 0.01325(12) Uani d . 1 . . Al Al1 0.666667 0.333333 0.6978(2) 0.01301(13) Uani d . 1 . . Si Si2 0.90557(4) 0.66607(4) 0.8190(2) 0.01242(10) Uani d . 1 . . Al Al2 0.90621(4) 0.66771(5) 0.1924(2) 0.01254(12) Uani d . 1 . . O O1 0.6615(9) 0.2887(5) 0.4998(6) 0.0354(18) Uani d . 0.3333 . . O O2 0.97226(12) 0.68311(17) -0.0018(3) 0.0333(4) Uani d . 1 . . O O3 0.82611(14) 0.47710(14) 0.2482(3) 0.0374(5) Uani d . 1 . . O O4 0.83682(14) 0.48963(14) 0.7601(3) 0.0335(4) Uani d . 1 . . O O5 0.77296(12) 0.71372(13) 0.8207(3) 0.0191(3) Uani d . 1 . . O O6 0.77594(13) 0.73328(13) 0.1973(3) 0.0213(3) Uani d . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol K1a 0.02818(19) 0.02818(19) 0.0474(5) 0.01409(10) 0 0 K Na1a 0.02818(19) 0.02818(19) 0.0474(5) 0.01409(10) 0 0 Na Na2a 0.0274(2) 0.0325(2) 0.0218(2) 0.0196(2) -0.0004(3) -0.0008(4) Na Si1 0.01361(14) 0.01361(14) 0.0125(2) 0.00681(7) 0 0 Si Al1 0.01285(15) 0.01285(15) 0.0133(3) 0.00643(8) 0 0 Al Si2 0.00902(11) 0.01232(12) 0.01565(14) 0.00514(9) -0.00047(13) 0.00061(13) Si Al2 0.00892(13) 0.01207(14) 0.01644(18) 0.00511(11) -0.00014(14) -0.00106(15) Al O1 0.0551(19) 0.043(2) 0.0152(8) 0.030(3) -0.005(3) -0.0068(18) O O2 0.0291(4) 0.0706(7) 0.0158(3) 0.0367(5) -0.0005(5) -0.0004(6) O O3 0.0118(4) 0.0114(4) 0.0866(11) 0.0041(3) 0.0054(5) 0.0064(5) O O4 0.0125(4) 0.0111(3) 0.0755(9) 0.0049(3) -0.0005(5) -0.0042(5) O O5 0.0174(3) 0.0238(4) 0.0220(4) 0.0147(3) -0.0022(3) -0.0014(4) O O6 0.0211(4) 0.0265(5) 0.0238(4) 0.0175(4) 0.0053(4) 0.0027(4) O 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 K1a O2 . 1_445 3.0342(18) yes K1a O2 . 2_655 3.0342(13) yes K1a O2 . 3_565 3.034(2) yes K1a O5 . 1_444 3.0124(15) yes K1a O5 . 2_654 3.0124(17) yes K1a O5 . 3_564 3.0124(19) yes K1a O6 . 1_445 2.9762(16) yes K1a O6 . 2_655 2.9762(19) yes K1a O6 . 3_565 2.976(2) yes Na2a O1 . 1_565 2.551(5) yes Na2a O1 . 2_665 3.263(9) yes Na2a O1 . 3_675 3.109(9) yes Na2a O2 . 6_555 2.528(2) yes Na2a O3 . 3_675 2.633(3) yes Na2a O3 . 6_555 2.786(3) yes Na2a O4 . 3_675 2.581(3) yes Na2a O4 . 6_554 2.772(3) yes Na2a O5 . 5_564 2.473(3) yes Na2a O6 . 5_565 2.584(3) yes Si1 O1 . . 1.646(5) yes Si1 O1 . 2_655 1.646(5) yes Si1 O1 . 3_665 1.646(6) yes Si1 O3 . . 1.6034(14) yes Si1 O3 . 2_655 1.603(2) yes Si1 O3 . 3_665 1.6034(19) yes Al1 O1 . . 1.708(5) yes Al1 O1 . 2_655 1.708(5) yes Al1 O1 . 3_665 1.708(6) yes Al1 O4 . . 1.7147(14) yes Al1 O4 . 2_655 1.7147(19) yes Al1 O4 . 3_665 1.7147(18) yes Si2 O2 . 1_556 1.614(3) yes Si2 O4 . . 1.6146(16) yes Si2 O5 . . 1.6150(15) yes Si2 O6 . 6_655 1.616(2) yes Al2 O2 . . 1.730(3) yes Al2 O3 . . 1.7192(16) yes Al2 O5 . 6_654 1.727(2) yes Al2 O6 . . 1.7239(17) yes O1 O2 . 6_545 3.471(6) yes O1 O3 . . 2.752(5) yes O1 O3 . 2_655 2.745(7) yes O1 O3 . 3_665 2.373(6) yes O1 O4 . . 2.883(5) yes O1 O4 . 2_655 2.869(7) yes O1 O4 . 3_665 2.491(6) yes O2 O3 . . 2.780(3) yes O2 O4 . 1_554 2.629(3) yes O2 O5 . 1_554 2.620(3) yes O2 O5 . 6_654 2.837(3) yes O2 O6 . . 2.801(3) yes O2 O6 . 6_654 2.652(3) yes O3 O3 . 2_655 2.6316(18) yes O3 O3 . 3_665 2.6316(17) yes O3 O4 . 4_764 3.213(2) yes O3 O5 . 6_654 2.7625(16) yes O3 O6 . . 2.872(2) yes O3 O6 . 3_665 3.404(3) yes O4 O4 . 2_655 2.8296(18) yes O4 O4 . 3_665 2.8296(17) yes O4 O5 . . 2.663(2) yes O4 O5 . 3_665 3.305(2) yes O4 O6 . 6_655 2.6062(16) yes O5 O6 . 1_556 3.155(4) yes O5 O6 . 5_565 2.846(3) yes O5 O6 . 6_655 2.651(2) yes 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 O2 K1a O2 1_445 . 2_655 120.00(5) yes O2 K1a O2 1_445 . 3_565 120.00(3) yes O2 K1a O5 1_445 . 1_444 51.35(5) yes O2 K1a O5 1_445 . 2_654 77.61(5) yes O2 K1a O5 1_445 . 3_564 146.30(6) yes O2 K1a O6 1_445 . 1_445 55.53(5) yes O2 K1a O6 1_445 . 2_655 76.15(5) yes O2 K1a O6 1_445 . 3_565 144.42(6) yes O2 K1a O2 2_655 . 3_565 120.00(5) yes O2 K1a O5 2_655 . 1_444 146.30(6) yes O2 K1a O5 2_655 . 2_654 51.35(6) yes O2 K1a O5 2_655 . 3_564 77.61(5) yes O2 K1a O6 2_655 . 1_445 144.42(6) yes O2 K1a O6 2_655 . 2_655 55.53(6) yes O2 K1a O6 2_655 . 3_565 76.15(5) yes O2 K1a O5 3_565 . 1_444 77.61(4) yes O2 K1a O5 3_565 . 2_654 146.30(6) yes O2 K1a O5 3_565 . 3_564 51.35(5) yes O2 K1a O6 3_565 . 1_445 76.16(4) yes O2 K1a O6 3_565 . 2_655 144.42(6) yes O2 K1a O6 3_565 . 3_565 55.53(5) yes O5 K1a O5 1_444 . 2_654 97.37(5) yes O5 K1a O5 1_444 . 3_564 97.37(5) yes O5 K1a O6 1_444 . 1_445 63.57(6) yes O5 K1a O6 1_444 . 2_655 127.34(5) yes O5 K1a O6 1_444 . 3_565 131.79(4) yes O5 K1a O5 2_654 . 3_564 97.37(5) yes O5 K1a O6 2_654 . 1_445 131.79(5) yes O5 K1a O6 2_654 . 2_655 63.57(6) yes O5 K1a O6 2_654 . 3_565 127.34(4) yes O5 K1a O6 3_564 . 1_445 127.34(4) yes O5 K1a O6 3_564 . 2_655 131.79(4) yes O5 K1a O6 3_564 . 3_565 63.57(6) yes O6 K1a O6 1_445 . 2_655 92.24(5) yes O6 K1a O6 1_445 . 3_565 92.24(5) yes O6 K1a O6 2_655 . 3_565 92.24(6) yes O1 Na2a O2 1_565 . 6_555 86.2(2) yes O1 Na2a O3 1_565 . 3_675 54.45(12) yes O1 Na2a O3 1_565 . 6_555 118.11(16) yes O1 Na2a O4 1_565 . 3_675 58.07(12) yes O1 Na2a O4 1_565 . 6_554 114.50(16) yes O1 Na2a O5 1_565 . 5_564 107.36(18) yes O1 Na2a O6 1_565 . 5_565 104.80(18) yes O1 Na2a O1 2_665 . 3_675 12.9(2) yes O1 Na2a O2 2_665 . 6_555 89.49(12) yes O1 Na2a O3 2_665 . 3_675 54.22(10) yes O1 Na2a O3 2_665 . 6_555 119.77(11) yes O1 Na2a O4 2_665 . 3_675 57.39(9) yes O1 Na2a O4 2_665 . 6_554 116.50(11) yes O1 Na2a O5 2_665 . 5_564 105.01(12) yes O1 Na2a O6 2_665 . 5_565 102.17(11) yes O1 Na2a O2 3_675 . 6_555 76.62(18) yes O1 Na2a O3 3_675 . 3_675 56.55(11) yes O1 Na2a O3 3_675 . 6_555 112.26(15) yes O1 Na2a O4 3_675 . 3_675 60.04(11) yes O1 Na2a O4 3_675 . 6_554 108.84(14) yes O1 Na2a O5 3_675 . 5_564 114.60(16) yes O1 Na2a O6 3_675 . 5_565 111.97(16) yes O2 Na2a O3 6_555 . 3_675 93.76(8) yes O2 Na2a O3 6_555 . 6_555 62.86(7) yes O2 Na2a O4 6_555 . 3_675 97.18(8) yes O2 Na2a O4 6_555 . 6_554 59.27(7) yes O2 Na2a O5 6_555 . 5_564 136.62(10) yes O2 Na2a O6 6_555 . 5_565 140.20(11) yes O3 Na2a O3 3_675 . 6_555 156.57(7) yes O3 Na2a O4 3_675 . 3_675 110.40(6) yes O3 Na2a O4 3_675 . 6_554 72.89(7) yes O3 Na2a O5 3_675 . 5_564 65.41(8) yes O3 Na2a O6 3_675 . 5_565 124.02(6) yes O3 Na2a O4 6_555 . 3_675 73.44(7) yes O3 Na2a O4 6_555 . 6_554 94.57(6) yes O3 Na2a O5 6_555 . 5_564 132.45(6) yes O3 Na2a O6 6_555 . 5_565 78.57(8) yes O4 Na2a O4 3_675 . 6_554 156.41(7) yes O4 Na2a O5 3_675 . 5_564 125.25(7) yes O4 Na2a O6 3_675 . 5_565 60.60(8) yes O4 Na2a O5 6_554 . 5_564 77.88(8) yes O4 Na2a O6 6_554 . 5_565 138.13(6) yes O5 Na2a O6 5_564 . 5_565 77.15(7) yes O1 Si1 O3 . . . 115.7(2) yes O1 Si1 O3 . . 2_655 115.3(3) yes O1 Si1 O3 . . 3_665 93.8(2) yes O1 Si1 O3 2_655 . . 93.8(2) yes O1 Si1 O3 2_655 . 2_655 115.7(3) yes O1 Si1 O3 2_655 . 3_665 115.3(4) yes O1 Si1 O3 3_665 . . 115.3(3) yes O1 Si1 O3 3_665 . 2_655 93.8(4) yes O1 Si1 O3 3_665 . 3_665 115.7(3) yes O3 Si1 O3 . . 2_655 110.29(11) yes O3 Si1 O3 . . 3_665 110.29(12) yes O3 Si1 O3 2_655 . 3_665 110.29(12) yes O1 Al1 O4 . . . 114.8(2) yes O1 Al1 O4 . . 2_655 113.9(3) yes O1 Al1 O4 . . 3_665 93.4(2) yes O1 Al1 O4 2_655 . . 93.4(2) yes O1 Al1 O4 2_655 . 2_655 114.8(3) yes O1 Al1 O4 2_655 . 3_665 113.9(4) yes O1 Al1 O4 3_665 . . 113.9(2) yes O1 Al1 O4 3_665 . 2_655 93.4(4) yes O1 Al1 O4 3_665 . 3_665 114.8(3) yes O4 Al1 O4 . . 2_655 111.20(10) yes O4 Al1 O4 . . 3_665 111.20(11) yes O4 Al1 O4 2_655 . 3_665 111.20(11) yes O2 Si2 O4 1_556 . . 109.06(12) yes O2 Si2 O5 1_556 . . 108.46(14) yes O2 Si2 O6 1_556 . 6_655 110.41(10) yes O4 Si2 O5 . . . 111.10(8) yes O4 Si2 O6 . . 6_655 107.57(13) yes O5 Si2 O6 . . 6_655 110.26(12) yes O2 Al2 O3 . . . 107.38(12) yes O2 Al2 O5 . . 6_654 110.31(9) yes O2 Al2 O6 . . . 108.36(14) yes O3 Al2 O5 . . 6_654 106.56(12) yes O3 Al2 O6 . . . 113.08(8) yes O5 Al2 O6 6_654 . . 111.09(11) yes Si1 O1 Al1 . . . 150.8(4) yes Si2 O2 Al2 1_554 . . 138.01(9) yes Si1 O3 Al2 . . . 141.40(11) yes Al1 O4 Si2 . . . 140.59(11) yes Si2 O5 Al2 . . 5_565 141.01(18) yes Si2 O6 Al2 5_564 . . 141.55(18) yes data_P3 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Al4 Ca0.03 K0.54 Na3.24 O16 Si4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 573 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_name_H-M_alt 'P 3' _space_group_name_Hall 'P 3' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z _cell_length_a 9.9818(4) _cell_length_b 9.9818(4) _cell_length_c 8.3622(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120.0 _cell_volume 721.54(10) _cell_formula_units_Z 2 _cell_measurement_reflns_used 12279 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.6 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure cryst _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.6367 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 565 _exptl_absorpt_coefficient_mu 0.208 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details Jana2006 _exptl_absorpt_correction_T_min 0.8719 _exptl_absorpt_correction_T_max 0.9602 _exptl_special_details ;Beamline D3, Synchrotron HASYLAB/DESY, MarCCD165 ; _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Synchrotron' _diffrn_radiation_wavelength 0.4 _diffrn_source 'HASYLAB/DESY' _diffrn_radiation_monochromator 'unknown' _diffrn_measurement_device_type ? _diffrn_measurement_device 'Huber-4-circle' _diffrn_measurement_method 'rotation' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 113039 _diffrn_reflns_av_R_equivalents 0.0652 _diffrn_reflns_av_unetI/netI 0.0132 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 27.62 _diffrn_reflns_theta_full 27.21 _diffrn_measured_fraction_theta_max 0.96 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_reduction_process 'EVALCCD,Jana2006' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ;Restrictions correspond to the ones in incommensurate structure. Twin Matrix (1 0 0; 0 1 0; 0 0 -1) Volume fractions 0.500(4):0.500(4) ; _reflns_number_total 10240 _reflns_number_gt 7981 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0476 _refine_ls_R_factor_gt 0.0381 _refine_ls_wR_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.0465 _refine_ls_goodness_of_fit_ref 2.38 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 10240 _refine_ls_number_parameters 164 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0426 _refine_ls_shift/su_mean 0.0072 _refine_diff_density_max 0.92 _refine_diff_density_min -0.80 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 56E2(4) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K 0.076 0.080 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.009 0.007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Al 0.018 0.016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.025 0.021 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'MAR' _computing_cell_refinement 'EVALCCD' _computing_data_reduction 'EVALCCD,Jana2006' _computing_structure_solution 'coordinates derived from incommensurate structure' _computing_structure_refinement 'Jana2006' _computing_molecular_graphics 'unknown' _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group K K1a 0.0011(7) 0.9991(9) 0.25 0.0415(7) Uani d . 0.19 . . Na Na1a 0.0011(7) 0.9991(9) 0.25 0.0415(7) Uani d . 0.08 . . K K1b 0.0029(7) 0.0044(9) 0.7500(10) 0.0415(7) Uani d . 0.19 . . Na Na1b 0.0029(7) 0.0044(9) 0.7500(10) 0.0415 Uani d . 0.08 . . Na Na2a 0.5545(3) 0.9970(3) 0.2453(6) 0.02523(11) Uani d . 1 . . Na Na2b 0.4466(2) 0.0029(3) 0.7460(6) 0.02523(11) Uani d . 1 . . Si Si1 0.333333 0.666667 0.9399(6) 0.0136(3) Uani d . 1 . . Al Al1 0.666667 0.333333 0.0526(6) 0.0136(4) Uani d . 1 . . Al Al2 0.333333 0.666667 0.5517(6) 0.0125(3) Uani d . 1 . . Si Si2 0.666667 0.333333 0.4408(6) 0.0130(3) Uani d . 1 . . Al Al3 0.09379(12) 0.33222(13) 0.0572(6) 0.0123(3) Uani d . 1 . . Si Si3 0.90523(11) 0.66604(11) 0.9317(6) 0.0124(2) Uani d . 1 . . Si Si4 0.09416(11) 0.33384(12) 0.4309(6) 0.0125(2) Uani d . 1 . . Al Al4 0.90626(12) 0.66757(13) 0.5586(6) 0.0127(3) Uani d . 1 . . O O1a 0.2840(10) 0.6404(13) 0.7523(10) 0.0280(12) Uani d . 0.3333 . . O O1b 0.6752(8) 0.2927(12) 0.2534(12) 0.0280(12) Uani d . 0.3333 . . O O2a1 0.0264(8) 0.3235(10) 0.2573(11) 0.0282(8) Uani d . 0.6686 . . O O2a2 0.0291(17) 0.301(2) 0.2456(19) 0.0282(8) Uani d . 0.3314 . . O O2b1 0.9726(9) 0.6758(11) 0.7488(10) 0.0282(8) Uani d . 0.6686 . . O O2b2 0.971(2) 0.699(2) 0.7541(17) 0.0282(8) Uani d . 0.3314 . . O O3a1 0.1613(5) 0.5130(5) 0.4718(7) 0.0211(8) Uani d . 0.6686 . . O O3a2 0.1696(9) 0.5072(9) 0.5190(12) 0.0211(8) Uani d . 0.3314 . . O O3b1 0.8319(5) 0.4775(5) 0.4942(7) 0.0211(8) Uani d . 0.6686 . . O O3b2 0.8144(8) 0.4716(9) 0.5371(13) 0.0211(8) Uani d . 0.3314 . . O O4a1 0.1744(4) 0.5203(4) 0.9779(6) 0.0178(6) Uani d . 0.6686 . . O O4a2 0.1761(8) 0.5241(8) 0.0339(10) 0.0178(6) Uani d . 0.3314 . . O O4b1 0.8418(5) 0.4926(4) 0.0043(6) 0.0178(6) Uani d . 0.6686 . . O O4b2 0.8255(7) 0.4861(7) 0.9570(10) 0.0178(6) Uani d . 0.3314 . . O O5a 0.2239(4) 0.2671(4) 0.0553(6) 0.0199(6) Uani d . 1 . . O O5b -0.2279(4) -0.2862(4) 0.9298(7) 0.0199(6) Uani d . 1 . . O O6a 0.2259(4) 0.2856(4) 0.4305(6) 0.0215(7) Uani d . 1 . . O O6b 0.7748(4) 0.7322(4) 0.5512(7) 0.0215(7) Uani d . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol K1a 0.0059(4) 0.0613(10) 0.0487(5) 0.0103(9) -0.0020(19) -0.0249(14) K Na1a 0.0059(4) 0.0613(10) 0.0487(5) 0.0103(9) -0.0020(19) -0.0249(14) Na K1b 0.0059(4) 0.0613(10) 0.0487(5) 0.0103(9) -0.0020(19) -0.0249(14) K Na1b 0.005941 0.061322 0.048719 0.010349 -0.002015 -0.024949 Na Na2a 0.02759(14) 0.03248(15) 0.02173(12) 0.01961(12) -0.0013(6) -0.0004(7) Na Na2b 0.02759(14) 0.03248(15) 0.02173(12) 0.01961(12) -0.0013(6) -0.0004(7) Na Si1 0.0126(4) 0.0126(4) 0.0157(6) 0.00629(18) 0 0 Si Al1 0.0146(5) 0.0146(5) 0.0118(6) 0.0073(2) 0 0 Al Al2 0.0116(4) 0.0116(4) 0.0143(6) 0.0058(2) 0 0 Al Si2 0.0141(4) 0.0141(4) 0.0108(5) 0.00706(18) 0 0 Si Al3 0.0090(3) 0.0124(4) 0.0152(4) 0.0051(3) 0.0002(3) -0.0010(3) Al Si3 0.0093(3) 0.0114(3) 0.0167(4) 0.0053(3) 0.0005(3) -0.0001(3) Si Si4 0.0086(3) 0.0133(3) 0.0151(3) 0.0051(3) 0.0002(2) 0.0011(3) Si Al4 0.0092(3) 0.0117(4) 0.0171(4) 0.0053(3) -0.0001(3) 0.0011(3) Al O1a 0.0349(16) 0.0417(16) 0.0142(6) 0.0243(15) -0.0016(14) 0.0028(10) O O1b 0.0349(16) 0.0417(16) 0.0142(6) 0.0243(15) -0.0016(14) 0.0028(10) O O2a1 0.0287(3) 0.0613(14) 0.0143(7) 0.0372(7) -0.0004(11) -0.0011(15) O O2a2 0.0287(3) 0.0613(14) 0.0143(7) 0.0372(7) -0.0004(11) -0.0011(15) O O2b1 0.0287(3) 0.0613(14) 0.0143(7) 0.0372(7) -0.0004(11) -0.0011(15) O O2b2 0.0287(3) 0.0613(14) 0.0143(7) 0.0372(7) -0.0004(11) -0.0011(15) O O3a1 0.0093(7) 0.0122(7) 0.0413(17) 0.0049(6) 0.0004(8) 0.0007(9) O O3a2 0.0093(7) 0.0122(7) 0.0413(17) 0.0049(6) 0.0004(8) 0.0007(9) O O3b1 0.0093(7) 0.0122(7) 0.0413(17) 0.0049(6) 0.0004(8) 0.0007(9) O O3b2 0.0093(7) 0.0122(7) 0.0413(17) 0.0049(6) 0.0004(8) 0.0007(9) O O4a1 0.0108(7) 0.0098(6) 0.0298(8) 0.0029(6) -0.0030(6) 0.0026(6) O O4a2 0.0108(7) 0.0098(6) 0.0298(8) 0.0029(6) -0.0030(6) 0.0026(6) O O4b1 0.0108(7) 0.0098(6) 0.0298(8) 0.0029(6) -0.0030(6) 0.0026(6) O O4b2 0.0108(7) 0.0098(6) 0.0298(8) 0.0029(6) -0.0030(6) 0.0026(6) O O5a 0.0175(7) 0.0251(9) 0.0237(8) 0.0157(7) 0.0031(6) 0.0010(7) O O5b 0.0175(7) 0.0251(9) 0.0237(8) 0.0157(7) 0.0031(6) 0.0010(7) O O6a 0.0206(8) 0.0266(9) 0.0233(8) 0.0163(7) -0.0050(7) -0.0045(7) O O6b 0.0206(8) 0.0266(9) 0.0233(8) 0.0163(7) -0.0050(7) -0.0045(7) O 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 K1a Al3 . 1_565 3.382(8) yes K1a Al3 . 2_565 3.376(5) yes K1a Al3 . 3_565 3.356(9) yes K1a Si4 . 1_565 3.349(8) yes K1a Si4 . 2_565 3.343(5) yes K1a Si4 . 3_565 3.323(9) yes K1a O2a1 . 1_565 3.121(14) yes K1a O2a1 . 2_565 3.109(10) yes K1a O2a1 . 3_565 3.091(16) yes K1a O2a2 . 1_565 2.88(2) yes K1a O2a2 . 2_565 2.871(17) yes K1a O2a2 . 3_565 2.85(3) yes K1a O5a . 1_565 2.967(6) yes K1a O5a . 2_565 2.978(8) yes K1a O5a . 3_565 2.952(10) yes K1a O6a . 1_565 3.013(7) yes K1a O6a . 2_565 3.022(8) yes K1a O6a . 3_565 2.996(10) yes K1b Si3 . 1_445 3.372(9) yes K1b Si3 . 2_655 3.313(6) yes K1b Si3 . 3_565 3.338(9) yes K1b Al4 . 1_445 3.399(9) yes K1b Al4 . 2_655 3.340(7) yes K1b Al4 . 3_565 3.366(9) yes K1b O2b1 . 1_445 3.140(15) yes K1b O2b1 . 2_655 3.074(10) yes K1b O2b1 . 3_565 3.114(17) yes K1b O2b2 . 1_445 2.90(3) yes K1b O2b2 . 2_655 2.838(19) yes K1b O2b2 . 3_565 2.88(3) yes K1b O5b . . 3.049(8) yes K1b O5b . 2_555 3.004(9) yes K1b O5b . 3_555 2.996(11) yes K1b O6b . 1_445 3.024(8) yes K1b O6b . 2_655 2.982(9) yes K1b O6b . 3_565 2.972(11) yes Na2a Al1 . 1_565 3.370(4) yes Na2a Si2 . 1_565 3.382(4) yes Na2a Al3 . 2_665 3.455(5) yes Na2a Al3 . 3_565 3.223(4) yes Na2a Si3 . 3_674 3.172(6) yes Na2a Si4 . 2_665 3.445(4) yes Na2a Si4 . 3_565 3.202(4) yes Na2a Al4 . 3_675 3.173(6) yes Na2a O1b . 1_565 2.571(11) yes Na2a O1b . 2_665 3.356(14) yes Na2a O1b . 3_675 3.008(10) yes Na2a O2a1 . 3_565 2.462(14) yes Na2a O2a2 . 3_565 2.70(3) yes Na2a O3a1 . 3_565 2.642(7) yes Na2a O3a2 . 3_565 3.016(10) yes Na2a O3b1 . 3_675 2.554(7) yes Na2a O3b2 . 3_675 2.936(11) yes Na2a O4a1 . 3_564 2.949(6) yes Na2a O4a2 . 3_565 2.607(9) yes Na2a O4b1 . 3_675 2.455(7) yes Na2a O4b2 . 3_674 2.862(9) yes Na2a O5a . 2_665 2.563(6) yes Na2a O6a . 2_665 2.484(7) yes Na2b Si1 . 1_545 3.373(4) yes Na2b Al2 . 1_545 3.375(4) yes Na2b Al3 . 3_556 3.165(6) yes Na2b Si3 . 2_655 3.448(4) yes Na2b Si3 . 3_665 3.196(4) yes Na2b Si4 . 3_555 3.185(6) yes Na2b Al4 . 2_655 3.461(5) yes Na2b Al4 . 3_665 3.209(4) yes Na2b O1a . 1_545 3.140(12) yes Na2b O1a . 2_655 3.241(16) yes Na2b O1a . 3_555 2.537(10) yes Na2b O2b1 . 3_665 2.448(15) yes Na2b O2b2 . 3_665 2.69(3) yes Na2b O3a1 . 3_555 2.700(7) yes Na2b O3a2 . 3_555 2.425(10) yes Na2b O3b1 . 3_665 2.797(7) yes Na2b O3b2 . 3_665 2.639(10) yes Na2b O4a1 . 3_555 2.475(6) yes Na2b O4a2 . 3_556 2.864(9) yes Na2b O4b1 . 3_666 2.839(6) yes Na2b O4b2 . 3_665 2.637(8) yes Na2b O5b . 2_555 2.473(7) yes Na2b O6b . 2_655 2.589(7) yes Si1 O1a . . 1.626(10) yes Si1 O1a . 2_665 1.626(11) yes Si1 O1a . 3_565 1.626(10) yes Si1 O4a1 . . 1.560(3) yes Si1 O4a1 . 2_665 1.560(6) yes Si1 O4a1 . 3_565 1.560(5) yes Si1 O4a2 . 1_556 1.695(7) yes Si1 O4a2 . 2_666 1.695(10) yes Si1 O4a2 . 3_566 1.695(9) yes Al1 O1b . . 1.740(11) yes Al1 O1b . 2_655 1.740(11) yes Al1 O1b . 3_665 1.740(11) yes Al1 O4b1 . . 1.723(4) yes Al1 O4b1 . 2_655 1.723(6) yes Al1 O4b1 . 3_665 1.723(5) yes Al1 O4b2 . 1_554 1.749(6) yes Al1 O4b2 . 2_654 1.749(9) yes Al1 O4b2 . 3_664 1.749(9) yes Al2 O1a . . 1.731(10) yes Al2 O1a . 2_665 1.731(10) yes Al2 O1a . 3_565 1.731(10) yes Al2 O3a1 . . 1.765(4) yes Al2 O3a1 . 2_665 1.765(6) yes Al2 O3a1 . 3_565 1.765(6) yes Al2 O3a2 . . 1.636(7) yes Al2 O3a2 . 2_665 1.636(11) yes Al2 O3a2 . 3_565 1.636(11) yes Si2 O1b . . 1.631(11) yes Si2 O1b . 2_655 1.631(11) yes Si2 O1b . 3_665 1.631(11) yes Si2 O3b1 . . 1.618(4) yes Si2 O3b1 . 2_655 1.618(7) yes Si2 O3b1 . 3_665 1.618(6) yes Si2 O3b2 . . 1.641(8) yes Si2 O3b2 . 2_655 1.641(11) yes Si2 O3b2 . 3_665 1.641(10) yes Al3 O2a1 . . 1.789(10) yes Al3 O2a2 . . 1.672(16) yes Al3 O4a1 . 1_554 1.761(5) yes Al3 O4a2 . . 1.676(8) yes Al3 O5a . . 1.718(5) yes Al3 O5b . 3_554 1.716(6) yes Si3 O2b1 . . 1.654(10) yes Si3 O2b2 . . 1.590(15) yes Si3 O4b1 . 1_556 1.634(5) yes Si3 O4b2 . . 1.573(6) yes Si3 O5a . 3_666 1.631(5) yes Si3 O5b . 1_665 1.621(5) yes Si4 O2a1 . . 1.583(10) yes Si4 O2a2 . . 1.648(16) yes Si4 O3a1 . . 1.602(5) yes Si4 O3a2 . . 1.674(9) yes Si4 O6a . . 1.611(5) yes Si4 O6b . 3_565 1.604(6) yes Al4 O2b1 . . 1.709(10) yes Al4 O2b2 . . 1.728(15) yes Al4 O3b1 . . 1.742(5) yes Al4 O3b2 . . 1.704(8) yes Al4 O6a . 3_665 1.730(6) yes Al4 O6b . . 1.728(5) yes O1a O2b1 . 1_455 3.299(17) yes O1a O2b2 . 1_455 3.45(3) yes O1a O3a1 . . 2.658(10) yes O1a O3a1 . 2_665 3.075(11) yes O1a O3a1 . 3_565 2.923(11) yes O1a O3a2 . . 2.315(12) yes O1a O3a2 . 2_665 2.782(14) yes O1a O3a2 . 3_565 2.583(14) yes O1a O4a1 . . 2.209(10) yes O1a O4a1 . 2_665 2.669(11) yes O1a O4a1 . 3_565 2.493(11) yes O1a O4a2 . 1_556 2.608(12) yes O1a O4a2 . 2_666 3.001(13) yes O1a O4a2 . 3_566 2.853(13) yes O1b O1b . 2_655 0.787(18) yes O1b O1b . 3_665 0.79(2) yes O1b O2a1 . 1_655 3.363(14) yes O1b O2a2 . 1_655 3.49(2) yes O1b O3b1 . . 2.649(10) yes O1b O3b1 . 2_655 2.774(13) yes O1b O3b1 . 3_665 2.307(12) yes O1b O3b2 . . 2.875(14) yes O1b O3b2 . 2_655 2.959(16) yes O1b O3b2 . 3_665 2.571(15) yes O1b O4b1 . . 2.787(10) yes O1b O4b1 . 2_655 2.900(12) yes O1b O4b1 . 3_665 2.424(12) yes O1b O4b2 . 1_554 3.037(12) yes O1b O4b2 . 2_654 3.115(14) yes O1b O4b2 . 3_664 2.717(13) yes O2a1 O3a1 . . 2.461(10) yes O2a1 O3a2 . . 2.752(12) yes O2a1 O4a1 . 1_554 2.932(10) yes O2a1 O4a2 . . 2.596(11) yes O2a1 O5a . . 2.858(11) yes O2a1 O5b . 3_554 2.885(10) yes O2a1 O6a . . 2.638(11) yes O2a1 O6b . 3_565 2.608(10) yes O2a2 O3a1 . . 2.647(16) yes O2a2 O3a2 . . 2.924(18) yes O2a2 O4a1 . 1_554 2.956(16) yes O2a2 O4a2 . . 2.643(17) yes O2a2 O5a . . 2.661(19) yes O2a2 O5b . 3_554 2.763(16) yes O2a2 O6a . . 2.564(19) yes O2a2 O6b . 3_565 2.660(16) yes O2b1 O3b1 . . 2.764(10) yes O2b1 O3b2 . . 2.562(12) yes O2b1 O4b1 . 1_556 2.688(9) yes O2b1 O4b2 . . 2.448(11) yes O2b1 O5a . 3_666 2.714(10) yes O2b1 O5b . 1_665 2.684(12) yes O2b1 O6a . 3_665 2.819(10) yes O2b1 O6b . . 2.838(12) yes O2b2 O3b1 . . 2.909(17) yes O2b2 O3b2 . . 2.708(18) yes O2b2 O4b1 . 1_556 2.760(17) yes O2b2 O4b2 . . 2.532(18) yes O2b2 O5a . 3_666 2.628(15) yes O2b2 O5b . 1_665 2.53(2) yes O2b2 O6a . 3_665 2.829(15) yes O2b2 O6b . . 2.73(2) yes O3a1 O3a1 . 2_665 2.829(6) yes O3a1 O3a1 . 3_565 2.829(5) yes O3a1 O3a2 . 2_665 2.897(9) yes O3a1 O3a2 . 3_565 2.777(8) yes O3a1 O3b1 . 1_455 3.132(7) yes O3a1 O3b2 . 1_455 3.321(10) yes O3a1 O6a . . 2.674(7) yes O3a1 O6a . 3_565 3.253(8) yes O3a1 O6b . 3_565 2.644(5) yes O3a2 O3a2 . 2_665 2.794(11) yes O3a2 O3a2 . 3_565 2.794(11) yes O3a2 O3b1 . 1_455 3.240(11) yes O3a2 O3b2 . 1_455 3.386(13) yes O3a2 O6a . . 2.646(12) yes O3a2 O6a . 3_565 3.431(12) yes O3a2 O6b . 3_565 2.554(8) yes O3b1 O3b1 . 2_655 2.693(7) yes O3b1 O3b1 . 3_665 2.693(6) yes O3b1 O3b2 . 2_655 2.653(9) yes O3b1 O3b2 . 3_665 2.564(8) yes O3b1 O6a . 3_665 2.736(5) yes O3b1 O6b . . 2.909(8) yes O3b1 O6b . 3_665 3.360(8) yes O3b2 O3b2 . 2_655 2.476(11) yes O3b2 O3b2 . 3_665 2.476(10) yes O3b2 O6a . 3_665 2.917(8) yes O3b2 O6b . . 2.821(11) yes O3b2 O6b . 3_665 3.408(12) yes O4a1 O4a1 . 2_665 2.645(6) yes O4a1 O4a1 . 3_565 2.645(5) yes O4a1 O4a2 . 2_666 2.654(8) yes O4a1 O4a2 . 3_566 2.674(7) yes O4a1 O4b1 . 1_456 3.198(7) yes O4a1 O4b2 . 1_455 3.330(9) yes O4a1 O5a . 1_556 2.881(7) yes O4a1 O5a . 3_566 3.464(8) yes O4a1 O5b . 3_555 2.701(4) yes O4a2 O4a2 . 2_665 2.600(10) yes O4a2 O4a2 . 3_565 2.600(9) yes O4a2 O4b1 . 1_455 3.201(10) yes O4a2 O4b2 . 1_454 3.388(11) yes O4a2 O5a . . 2.840(10) yes O4a2 O5a . 3_565 3.385(11) yes O4a2 O5b . 3_554 2.839(7) yes O4b1 O4b1 . 2_655 2.901(6) yes O4b1 O4b1 . 3_665 2.901(5) yes O4b1 O4b2 . 2_654 2.864(7) yes O4b1 O4b2 . 3_664 2.786(7) yes O4b1 O5a . 3_665 2.558(5) yes O4b1 O5b . 1_664 2.699(7) yes O4b1 O5b . 3_654 3.316(7) yes O4b2 O4b2 . 2_655 2.695(8) yes O4b2 O4b2 . 3_665 2.695(8) yes O4b2 O5a . 3_666 2.736(6) yes O4b2 O5b . 1_665 2.591(9) yes O4b2 O5b . 3_655 3.321(10) yes O5a O5b . 2_554 2.670(7) yes O5a O5b . 3_554 2.844(7) yes O5a O6a . . 3.142(7) yes O5b O6b . 1_445 3.170(8) yes O6a O6b . 2_655 2.844(8) yes O6a O6b . 3_565 2.637(7) yes 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 O2a1 K1a O2a1 1_565 . 2_565 119.4(4) yes O2a1 K1a O2a1 1_565 . 3_565 120.0(3) yes O2a1 K1a O2a2 1_565 . 2_565 118.7(6) yes O2a1 K1a O2a2 1_565 . 3_565 120.9(4) yes O2a1 K1a O5a 1_565 . 1_565 55.9(2) yes O2a1 K1a O5a 1_565 . 2_565 76.0(3) yes O2a1 K1a O5a 1_565 . 3_565 145.6(2) yes O2a1 K1a O6a 1_565 . 1_565 50.9(2) yes O2a1 K1a O6a 1_565 . 2_565 76.6(3) yes O2a1 K1a O6a 1_565 . 3_565 145.4(2) yes O2a1 K1a O2a1 2_565 . 3_565 120.4(4) yes O2a1 K1a O2a2 2_565 . 1_565 120.3(5) yes O2a1 K1a O2a2 2_565 . 3_565 119.7(5) yes O2a1 K1a O5a 2_565 . 1_565 145.4(2) yes O2a1 K1a O5a 2_565 . 2_565 56.0(3) yes O2a1 K1a O5a 2_565 . 3_565 76.6(3) yes O2a1 K1a O6a 2_565 . 1_565 145.1(3) yes O2a1 K1a O6a 2_565 . 2_565 51.0(3) yes O2a1 K1a O6a 2_565 . 3_565 77.2(3) yes O2a1 K1a O2a2 3_565 . 1_565 119.3(4) yes O2a1 K1a O2a2 3_565 . 2_565 121.3(7) yes O2a1 K1a O5a 3_565 . 1_565 76.6(2) yes O2a1 K1a O5a 3_565 . 2_565 145.9(2) yes O2a1 K1a O5a 3_565 . 3_565 56.4(2) yes O2a1 K1a O6a 3_565 . 1_565 77.2(2) yes O2a1 K1a O6a 3_565 . 2_565 145.7(3) yes O2a1 K1a O6a 3_565 . 3_565 51.3(2) yes O2a2 K1a O2a2 1_565 . 2_565 119.4(7) yes O2a2 K1a O2a2 1_565 . 3_565 120.1(4) yes O2a2 K1a O5a 1_565 . 1_565 54.1(3) yes O2a2 K1a O5a 1_565 . 2_565 75.6(4) yes O2a2 K1a O5a 1_565 . 3_565 143.6(3) yes O2a2 K1a O6a 1_565 . 1_565 51.5(3) yes O2a2 K1a O6a 1_565 . 2_565 78.3(4) yes O2a2 K1a O6a 1_565 . 3_565 146.8(3) yes O2a2 K1a O2a2 2_565 . 3_565 120.5(7) yes O2a2 K1a O5a 2_565 . 1_565 143.4(4) yes O2a2 K1a O5a 2_565 . 2_565 54.1(5) yes O2a2 K1a O5a 2_565 . 3_565 76.2(5) yes O2a2 K1a O6a 2_565 . 1_565 146.4(4) yes O2a2 K1a O6a 2_565 . 2_565 51.5(5) yes O2a2 K1a O6a 2_565 . 3_565 78.9(6) yes O2a2 K1a O5a 3_565 . 1_565 76.2(3) yes O2a2 K1a O5a 3_565 . 2_565 143.9(4) yes O2a2 K1a O5a 3_565 . 3_565 54.5(3) yes O2a2 K1a O6a 3_565 . 1_565 78.9(3) yes O2a2 K1a O6a 3_565 . 2_565 147.0(4) yes O2a2 K1a O6a 3_565 . 3_565 51.9(3) yes O5a K1a O5a 1_565 . 2_565 92.5(2) yes O5a K1a O5a 1_565 . 3_565 93.00(17) yes O5a K1a O6a 1_565 . 1_565 63.40(18) yes O5a K1a O6a 1_565 . 2_565 131.2(4) yes O5a K1a O6a 1_565 . 3_565 127.8(3) yes O5a K1a O5a 2_565 . 3_565 92.78(18) yes O5a K1a O6a 2_565 . 1_565 126.8(4) yes O5a K1a O6a 2_565 . 2_565 63.2(2) yes O5a K1a O6a 2_565 . 3_565 131.9(3) yes O5a K1a O6a 3_565 . 1_565 132.3(3) yes O5a K1a O6a 3_565 . 2_565 127.4(2) yes O5a K1a O6a 3_565 . 3_565 63.8(2) yes O6a K1a O6a 1_565 . 2_565 96.7(2) yes O6a K1a O6a 1_565 . 3_565 97.31(18) yes O6a K1a O6a 2_565 . 3_565 97.10(19) yes O2b1 K1b O2b1 1_445 . 2_655 120.1(4) yes O2b1 K1b O2b1 1_445 . 3_565 118.9(3) yes O2b1 K1b O2b2 1_445 . 2_655 119.4(8) yes O2b1 K1b O2b2 1_445 . 3_565 119.5(4) yes O2b1 K1b O5b 1_445 . . 51.4(2) yes O2b1 K1b O5b 1_445 . 2_555 77.2(3) yes O2b1 K1b O5b 1_445 . 3_555 146.2(3) yes O2b1 K1b O6b 1_445 . 1_445 54.8(2) yes O2b1 K1b O6b 1_445 . 2_655 75.4(3) yes O2b1 K1b O6b 1_445 . 3_565 143.4(3) yes O2b1 K1b O2b1 2_655 . 3_565 121.0(4) yes O2b1 K1b O2b2 2_655 . 1_445 120.8(5) yes O2b1 K1b O2b2 2_655 . 3_565 120.4(5) yes O2b1 K1b O5b 2_655 . . 147.0(4) yes O2b1 K1b O5b 2_655 . 2_555 52.4(3) yes O2b1 K1b O5b 2_655 . 3_555 78.4(3) yes O2b1 K1b O6b 2_655 . 1_445 144.2(3) yes O2b1 K1b O6b 2_655 . 2_655 55.9(3) yes O2b1 K1b O6b 2_655 . 3_565 76.6(3) yes O2b1 K1b O2b2 3_565 . 1_445 118.2(4) yes O2b1 K1b O2b2 3_565 . 2_655 121.7(8) yes O2b1 K1b O5b 3_565 . . 77.0(2) yes O2b1 K1b O5b 3_565 . 2_555 147.3(4) yes O2b1 K1b O5b 3_565 . 3_555 52.1(2) yes O2b1 K1b O6b 3_565 . 1_445 75.2(2) yes O2b1 K1b O6b 3_565 . 2_655 144.3(4) yes O2b1 K1b O6b 3_565 . 3_565 55.5(2) yes O2b2 K1b O2b2 1_445 . 2_655 120.1(8) yes O2b2 K1b O2b2 1_445 . 3_565 118.8(5) yes O2b2 K1b O5b 1_445 . . 50.3(4) yes O2b2 K1b O5b 1_445 . 2_555 77.4(4) yes O2b2 K1b O5b 1_445 . 3_555 145.1(4) yes O2b2 K1b O6b 1_445 . 1_445 54.9(4) yes O2b2 K1b O6b 1_445 . 2_655 76.5(4) yes O2b2 K1b O6b 1_445 . 3_565 143.9(4) yes O2b2 K1b O2b2 2_655 . 3_565 121.1(8) yes O2b2 K1b O5b 2_655 . . 145.9(5) yes O2b2 K1b O5b 2_655 . 2_555 51.3(6) yes O2b2 K1b O5b 2_655 . 3_555 78.5(6) yes O2b2 K1b O6b 2_655 . 1_445 144.8(5) yes O2b2 K1b O6b 2_655 . 2_655 56.0(6) yes O2b2 K1b O6b 2_655 . 3_565 77.6(6) yes O2b2 K1b O5b 3_565 . . 77.1(4) yes O2b2 K1b O5b 3_565 . 2_555 146.3(4) yes O2b2 K1b O5b 3_565 . 3_555 51.0(4) yes O2b2 K1b O6b 3_565 . 1_445 76.2(4) yes O2b2 K1b O6b 3_565 . 2_655 144.9(4) yes O2b2 K1b O6b 3_565 . 3_565 55.7(4) yes O5b K1b O5b . . 2_555 96.9(3) yes O5b K1b O5b . . 3_555 97.0(2) yes O5b K1b O6b . . 1_445 62.93(18) yes O5b K1b O6b . . 2_655 126.6(4) yes O5b K1b O6b . . 3_565 131.1(3) yes O5b K1b O5b 2_555 . 3_555 98.0(3) yes O5b K1b O6b 2_555 . 1_445 130.9(4) yes O5b K1b O6b 2_555 . 2_655 64.0(2) yes O5b K1b O6b 2_555 . 3_565 128.8(2) yes O5b K1b O6b 3_555 . 1_445 127.1(3) yes O5b K1b O6b 3_555 . 2_655 133.0(3) yes O5b K1b O6b 3_555 . 3_565 64.2(3) yes O6b K1b O6b 1_445 . 2_655 91.7(3) yes O6b K1b O6b 1_445 . 3_565 91.9(2) yes O6b K1b O6b 2_655 . 3_565 92.7(3) yes O1b Na2a O2a1 1_565 . 3_565 88.6(3) yes O1b Na2a O2a2 1_565 . 3_565 88.7(4) yes O1b Na2a O3a1 1_565 . 3_565 116.5(3) yes O1b Na2a O3a2 1_565 . 3_565 114.1(3) yes O1b Na2a O3b1 1_565 . 3_675 53.5(3) yes O1b Na2a O3b2 1_565 . 3_675 55.2(3) yes O1b Na2a O4a1 1_565 . 3_564 118.4(3) yes O1b Na2a O4a2 1_565 . 3_565 122.7(3) yes O1b Na2a O4b1 1_565 . 3_675 57.6(3) yes O1b Na2a O4b2 1_565 . 3_674 59.7(3) yes O1b Na2a O5a 1_565 . 2_665 103.5(3) yes O1b Na2a O6a 1_565 . 2_665 105.0(3) yes O1b Na2a O2a1 2_665 . 3_565 87.9(3) yes O1b Na2a O2a2 2_665 . 3_565 88.0(4) yes O1b Na2a O3a1 2_665 . 3_565 116.4(3) yes O1b Na2a O3a2 2_665 . 3_565 114.0(3) yes O1b Na2a O3b1 2_665 . 3_675 53.9(2) yes O1b Na2a O3b2 2_665 . 3_675 55.6(2) yes O1b Na2a O4a1 2_665 . 3_564 117.7(2) yes O1b Na2a O4a2 2_665 . 3_565 122.0(3) yes O1b Na2a O4b1 2_665 . 3_675 57.4(2) yes O1b Na2a O4b2 2_665 . 3_674 59.5(2) yes O1b Na2a O5a 2_665 . 2_665 103.8(2) yes O1b Na2a O6a 2_665 . 2_665 105.8(3) yes O1b Na2a O2a1 3_675 . 3_565 75.1(3) yes O1b Na2a O2a2 3_675 . 3_565 75.2(4) yes O1b Na2a O3a1 3_675 . 3_565 108.4(3) yes O1b Na2a O3a2 3_675 . 3_565 106.6(3) yes O1b Na2a O3b1 3_675 . 3_675 56.2(2) yes O1b Na2a O3b2 3_675 . 3_675 57.8(3) yes O1b Na2a O4a1 3_675 . 3_564 110.6(3) yes O1b Na2a O4a2 3_675 . 3_565 113.7(3) yes O1b Na2a O4b1 3_675 . 3_675 60.4(2) yes O1b Na2a O4b2 3_675 . 3_674 62.3(3) yes O1b Na2a O5a 3_675 . 2_665 113.6(3) yes O1b Na2a O6a 3_675 . 2_665 115.1(3) yes O2a1 Na2a O3a1 3_565 . 3_565 57.5(3) yes O2a1 Na2a O3a2 3_565 . 3_565 59.3(3) yes O2a1 Na2a O3b1 3_565 . 3_675 92.1(3) yes O2a1 Na2a O3b2 3_565 . 3_675 92.3(3) yes O2a1 Na2a O4a1 3_565 . 3_564 64.9(2) yes O2a1 Na2a O4a2 3_565 . 3_565 61.5(3) yes O2a1 Na2a O4b1 3_565 . 3_675 98.3(3) yes O2a1 Na2a O4b2 3_565 . 3_674 98.0(3) yes O2a1 Na2a O5a 3_565 . 2_665 141.6(3) yes O2a1 Na2a O6a 3_565 . 2_665 135.4(3) yes O2a2 Na2a O3a1 3_565 . 3_565 59.4(4) yes O2a2 Na2a O3a2 3_565 . 3_565 61.2(4) yes O2a2 Na2a O3b1 3_565 . 3_675 94.0(4) yes O2a2 Na2a O3b2 3_565 . 3_675 94.3(4) yes O2a2 Na2a O4a1 3_565 . 3_564 62.9(4) yes O2a2 Na2a O4a2 3_565 . 3_565 59.7(4) yes O2a2 Na2a O4b1 3_565 . 3_675 96.4(4) yes O2a2 Na2a O4b2 3_565 . 3_674 96.1(4) yes O2a2 Na2a O5a 3_565 . 2_665 139.4(4) yes O2a2 Na2a O6a 3_565 . 2_665 137.4(4) yes O3a1 Na2a O3a2 3_565 . 3_565 3.6(2) yes O3a1 Na2a O3b1 3_565 . 3_675 74.1(2) yes O3a1 Na2a O3b2 3_565 . 3_675 72.9(2) yes O3a1 Na2a O4a1 3_565 . 3_564 95.09(16) yes O3a1 Na2a O4a2 3_565 . 3_565 88.5(2) yes O3a1 Na2a O4b1 3_565 . 3_675 155.8(3) yes O3a1 Na2a O4b2 3_565 . 3_674 155.4(3) yes O3a1 Na2a O5a 3_565 . 2_665 137.3(2) yes O3a1 Na2a O6a 3_565 . 2_665 78.7(2) yes O3a2 Na2a O3b1 3_565 . 3_675 70.6(2) yes O3a2 Na2a O3b2 3_565 . 3_675 69.3(3) yes O3a2 Na2a O4a1 3_565 . 3_564 98.7(2) yes O3a2 Na2a O4a2 3_565 . 3_565 92.1(3) yes O3a2 Na2a O4b1 3_565 . 3_675 157.3(3) yes O3a2 Na2a O4b2 3_565 . 3_674 157.3(3) yes O3a2 Na2a O5a 3_565 . 2_665 138.3(3) yes O3a2 Na2a O6a 3_565 . 2_665 76.5(3) yes O3b1 Na2a O4a1 3_675 . 3_564 156.6(2) yes O3b1 Na2a O4a2 3_675 . 3_565 153.5(3) yes O3b1 Na2a O4b1 3_675 . 3_675 109.83(17) yes O3b1 Na2a O4b2 3_675 . 3_674 112.00(19) yes O3b1 Na2a O5a 3_675 . 2_665 124.5(2) yes O3b1 Na2a O6a 3_675 . 2_665 65.8(2) yes O3b2 Na2a O4a1 3_675 . 3_564 157.1(3) yes O3b2 Na2a O4a2 3_675 . 3_565 153.6(4) yes O3b2 Na2a O4b1 3_675 . 3_675 111.4(2) yes O3b2 Na2a O4b2 3_675 . 3_674 113.6(2) yes O3b2 Na2a O5a 3_675 . 2_665 124.6(3) yes O3b2 Na2a O6a 3_675 . 2_665 64.5(3) yes O4a1 Na2a O4b1 3_564 . 3_675 71.91(18) yes O4a1 Na2a O4b2 3_564 . 3_674 69.9(2) yes O4a1 Na2a O5a 3_564 . 2_665 77.5(2) yes O4a1 Na2a O6a 3_564 . 2_665 133.5(2) yes O4a2 Na2a O4b1 3_565 . 3_675 78.4(2) yes O4a2 Na2a O4b2 3_565 . 3_674 76.4(3) yes O4a2 Na2a O5a 3_565 . 2_665 81.8(3) yes O4a2 Na2a O6a 3_565 . 2_665 131.0(3) yes O4b1 Na2a O5a 3_675 . 2_665 61.3(2) yes O4b1 Na2a O6a 3_675 . 2_665 125.1(2) yes O4b2 Na2a O5a 3_674 . 2_665 60.3(3) yes O4b2 Na2a O6a 3_674 . 2_665 125.8(2) yes O5a Na2a O6a 2_665 . 2_665 76.98(19) yes O1a Na2b O2b1 1_545 . 3_665 91.5(3) yes O1a Na2b O2b2 1_545 . 3_665 91.4(5) yes O1a Na2b O3a1 1_545 . 3_555 59.49(19) yes O1a Na2b O3a2 1_545 . 3_555 53.5(3) yes O1a Na2b O3b1 1_545 . 3_665 119.8(2) yes O1a Na2b O3b2 1_545 . 3_665 125.6(3) yes O1a Na2b O4a1 1_545 . 3_555 51.06(19) yes O1a Na2b O4a2 1_545 . 3_556 56.5(2) yes O1a Na2b O4b1 1_545 . 3_666 115.6(2) yes O1a Na2b O4b2 1_545 . 3_665 121.4(3) yes O1a Na2b O5b 1_545 . 2_555 103.2(2) yes O1a Na2b O6b 1_545 . 2_655 100.9(2) yes O1a Na2b O2b1 2_655 . 3_665 78.4(3) yes O1a Na2b O2b2 2_655 . 3_665 78.2(5) yes O1a Na2b O3a1 2_655 . 3_555 61.5(2) yes O1a Na2b O3a2 2_655 . 3_555 56.6(3) yes O1a Na2b O3b1 2_655 . 3_665 112.5(3) yes O1a Na2b O3b2 2_655 . 3_665 117.1(3) yes O1a Na2b O4a1 2_655 . 3_555 53.7(2) yes O1a Na2b O4a2 2_655 . 3_556 58.5(2) yes O1a Na2b O4b1 2_655 . 3_666 108.3(2) yes O1a Na2b O4b2 2_655 . 3_665 112.9(3) yes O1a Na2b O5b 2_655 . 2_555 113.1(2) yes O1a Na2b O6b 2_655 . 2_655 110.9(2) yes O1a Na2b O2b1 3_555 . 3_665 82.9(4) yes O1a Na2b O2b2 3_555 . 3_665 82.7(5) yes O1a Na2b O3a1 3_555 . 3_555 60.9(2) yes O1a Na2b O3a2 3_555 . 3_555 55.6(3) yes O1a Na2b O3b1 3_555 . 3_665 115.3(3) yes O1a Na2b O3b2 3_555 . 3_665 120.3(4) yes O1a Na2b O4a1 3_555 . 3_555 52.3(2) yes O1a Na2b O4a2 3_555 . 3_556 57.4(3) yes O1a Na2b O4b1 3_555 . 3_666 110.7(3) yes O1a Na2b O4b2 3_555 . 3_665 115.7(4) yes O1a Na2b O5b 3_555 . 2_555 109.6(3) yes O1a Na2b O6b 3_555 . 2_655 107.6(3) yes O2b1 Na2b O3a1 3_665 . 3_555 95.8(3) yes O2b1 Na2b O3a2 3_665 . 3_555 98.8(4) yes O2b1 Na2b O3b1 3_665 . 3_665 63.2(3) yes O2b1 Na2b O3b2 3_665 . 3_665 60.3(3) yes O2b1 Na2b O4a1 3_665 . 3_555 95.4(3) yes O2b1 Na2b O4a2 3_665 . 3_556 94.0(3) yes O2b1 Na2b O4b1 3_665 . 3_666 60.6(2) yes O2b1 Na2b O4b2 3_665 . 3_665 57.4(3) yes O2b1 Na2b O5b 3_665 . 2_555 137.2(3) yes O2b1 Na2b O6b 3_665 . 2_655 139.3(3) yes O2b2 Na2b O3a1 3_665 . 3_555 96.5(4) yes O2b2 Na2b O3a2 3_665 . 3_555 99.5(5) yes O2b2 Na2b O3b1 3_665 . 3_665 64.0(4) yes O2b2 Na2b O3b2 3_665 . 3_665 61.1(4) yes O2b2 Na2b O4a1 3_665 . 3_555 94.6(4) yes O2b2 Na2b O4a2 3_665 . 3_556 93.2(4) yes O2b2 Na2b O4b1 3_665 . 3_666 59.9(4) yes O2b2 Na2b O4b2 3_665 . 3_665 56.8(4) yes O2b2 Na2b O5b 3_665 . 2_555 136.4(4) yes O2b2 Na2b O6b 3_665 . 2_655 140.1(4) yes O3a1 Na2b O3a2 3_555 . 3_555 6.9(2) yes O3a1 Na2b O3b1 3_555 . 3_665 69.43(18) yes O3a1 Na2b O3b2 3_555 . 3_665 76.9(3) yes O3a1 Na2b O4a1 3_555 . 3_555 109.72(16) yes O3a1 Na2b O4a2 3_555 . 3_556 115.36(19) yes O3a1 Na2b O4b1 3_555 . 3_666 156.3(2) yes O3a1 Na2b O4b2 3_555 . 3_665 152.5(3) yes O3a1 Na2b O5b 3_555 . 2_555 126.4(2) yes O3a1 Na2b O6b 3_555 . 2_655 60.0(2) yes O3a2 Na2b O3b1 3_555 . 3_665 76.3(3) yes O3a2 Na2b O3b2 3_555 . 3_665 83.8(3) yes O3a2 Na2b O4a1 3_555 . 3_555 103.2(2) yes O3a2 Na2b O4a2 3_555 . 3_556 108.8(3) yes O3a2 Na2b O4b1 3_555 . 3_666 158.1(4) yes O3a2 Na2b O4b2 3_555 . 3_665 156.3(4) yes O3a2 Na2b O5b 3_555 . 2_555 122.3(3) yes O3a2 Na2b O6b 3_555 . 2_655 61.2(3) yes O3b1 Na2b O4a1 3_665 . 3_555 157.9(3) yes O3b1 Na2b O4a2 3_665 . 3_556 157.2(3) yes O3b1 Na2b O4b1 3_665 . 3_666 98.43(16) yes O3b1 Na2b O4b2 3_665 . 3_665 90.9(2) yes O3b1 Na2b O5b 3_665 . 2_555 133.2(2) yes O3b1 Na2b O6b 3_665 . 2_655 77.1(2) yes O3b2 Na2b O4a1 3_665 . 3_555 155.7(3) yes O3b2 Na2b O4a2 3_665 . 3_556 153.4(4) yes O3b2 Na2b O4b1 3_665 . 3_666 91.1(2) yes O3b2 Na2b O4b2 3_665 . 3_665 83.5(3) yes O3b2 Na2b O5b 3_665 . 2_555 129.7(3) yes O3b2 Na2b O6b 3_665 . 2_655 81.4(3) yes O4a1 Na2b O4a2 3_555 . 3_556 5.67(17) yes O4a1 Na2b O4b1 3_555 . 3_666 73.64(19) yes O4a1 Na2b O4b2 3_555 . 3_665 81.2(2) yes O4a1 Na2b O5b 3_555 . 2_555 66.2(2) yes O4a1 Na2b O6b 3_555 . 2_655 122.54(19) yes O4a2 Na2b O4b1 3_556 . 3_666 68.3(2) yes O4a2 Na2b O4b2 3_556 . 3_665 75.9(3) yes O4a2 Na2b O5b 3_556 . 2_555 63.8(3) yes O4a2 Na2b O6b 3_556 . 2_655 125.2(3) yes O4b1 Na2b O5b 3_666 . 2_555 76.9(2) yes O4b1 Na2b O6b 3_666 . 2_655 139.2(2) yes O4b2 Na2b O5b 3_665 . 2_555 81.0(3) yes O4b2 Na2b O6b 3_665 . 2_655 135.9(2) yes O5b Na2b O6b 2_555 . 2_655 77.5(2) yes O1a Si1 O4a1 . . . 87.8(4) yes O1a Si1 O4a1 . . 2_665 113.8(5) yes O1a Si1 O4a1 . . 3_565 103.0(6) yes O1a Si1 O4a2 . . 1_556 103.5(4) yes O1a Si1 O4a2 . . 2_666 129.3(6) yes O1a Si1 O4a2 . . 3_566 118.4(6) yes O1a Si1 O4a1 2_665 . . 103.0(4) yes O1a Si1 O4a1 2_665 . 2_665 87.8(6) yes O1a Si1 O4a1 2_665 . 3_565 113.8(6) yes O1a Si1 O4a2 2_665 . 1_556 118.4(5) yes O1a Si1 O4a2 2_665 . 2_666 103.5(6) yes O1a Si1 O4a2 2_665 . 3_566 129.3(7) yes O1a Si1 O4a1 3_565 . . 113.8(5) yes O1a Si1 O4a1 3_565 . 2_665 103.0(7) yes O1a Si1 O4a1 3_565 . 3_565 87.8(5) yes O1a Si1 O4a2 3_565 . 1_556 129.3(5) yes O1a Si1 O4a2 3_565 . 2_666 118.4(7) yes O1a Si1 O4a2 3_565 . 3_566 103.5(5) yes O4a1 Si1 O4a1 . . 2_665 116.0(3) yes O4a1 Si1 O4a1 . . 3_565 116.0(3) yes O4a1 Si1 O4a2 . . 2_666 109.2(4) yes O4a1 Si1 O4a2 . . 3_566 110.4(4) yes O4a1 Si1 O4a1 2_665 . 3_565 116.0(3) yes O4a1 Si1 O4a2 2_665 . 1_556 110.4(4) yes O4a1 Si1 O4a2 2_665 . 3_566 109.2(5) yes O4a1 Si1 O4a2 3_565 . 1_556 109.2(4) yes O4a1 Si1 O4a2 3_565 . 2_666 110.4(4) yes O4a2 Si1 O4a2 1_556 . 2_666 100.2(4) yes O4a2 Si1 O4a2 1_556 . 3_566 100.2(5) yes O4a2 Si1 O4a2 2_666 . 3_566 100.2(5) yes O1b Al1 O4b1 . . . 107.2(3) yes O1b Al1 O4b1 . . 2_655 113.7(4) yes O1b Al1 O4b1 . . 3_665 88.9(5) yes O1b Al1 O4b2 . . 1_554 121.0(4) yes O1b Al1 O4b2 . . 2_654 126.4(4) yes O1b Al1 O4b2 . . 3_664 102.3(5) yes O1b Al1 O4b1 2_655 . . 88.9(4) yes O1b Al1 O4b1 2_655 . 2_655 107.2(6) yes O1b Al1 O4b1 2_655 . 3_665 113.7(6) yes O1b Al1 O4b2 2_655 . 1_554 102.3(4) yes O1b Al1 O4b2 2_655 . 2_654 121.0(6) yes O1b Al1 O4b2 2_655 . 3_664 126.4(6) yes O1b Al1 O4b1 3_665 . . 113.7(4) yes O1b Al1 O4b1 3_665 . 2_655 88.9(5) yes O1b Al1 O4b1 3_665 . 3_665 107.2(4) yes O1b Al1 O4b2 3_665 . 1_554 126.4(4) yes O1b Al1 O4b2 3_665 . 2_654 102.3(6) yes O1b Al1 O4b2 3_665 . 3_664 121.0(4) yes O4b1 Al1 O4b1 . . 2_655 114.7(3) yes O4b1 Al1 O4b1 . . 3_665 114.7(3) yes O4b1 Al1 O4b2 . . 2_654 111.2(3) yes O4b1 Al1 O4b2 . . 3_664 106.8(3) yes O4b1 Al1 O4b1 2_655 . 3_665 114.7(3) yes O4b1 Al1 O4b2 2_655 . 1_554 106.8(4) yes O4b1 Al1 O4b2 2_655 . 3_664 111.2(4) yes O4b1 Al1 O4b2 3_665 . 1_554 111.2(4) yes O4b1 Al1 O4b2 3_665 . 2_654 106.8(4) yes O4b2 Al1 O4b2 1_554 . 2_654 100.8(4) yes O4b2 Al1 O4b2 1_554 . 3_664 100.8(4) yes O4b2 Al1 O4b2 2_654 . 3_664 100.8(5) yes O1a Al2 O3a1 . . . 99.0(3) yes O1a Al2 O3a1 . . 2_665 123.2(5) yes O1a Al2 O3a1 . . 3_565 113.5(5) yes O1a Al2 O3a2 . . . 86.8(5) yes O1a Al2 O3a2 . . 2_665 111.4(6) yes O1a Al2 O3a2 . . 3_565 100.2(6) yes O1a Al2 O3a1 2_665 . . 113.5(4) yes O1a Al2 O3a1 2_665 . 2_665 99.0(6) yes O1a Al2 O3a1 2_665 . 3_565 123.2(6) yes O1a Al2 O3a2 2_665 . . 100.2(5) yes O1a Al2 O3a2 2_665 . 2_665 86.8(6) yes O1a Al2 O3a2 2_665 . 3_565 111.4(7) yes O1a Al2 O3a1 3_565 . . 123.2(4) yes O1a Al2 O3a1 3_565 . 2_665 113.5(6) yes O1a Al2 O3a1 3_565 . 3_565 99.0(4) yes O1a Al2 O3a2 3_565 . . 111.4(5) yes O1a Al2 O3a2 3_565 . 2_665 100.2(7) yes O1a Al2 O3a2 3_565 . 3_565 86.8(6) yes O3a1 Al2 O3a1 . . 2_665 106.5(3) yes O3a1 Al2 O3a1 . . 3_565 106.5(3) yes O3a1 Al2 O3a2 . . 2_665 116.8(4) yes O3a1 Al2 O3a2 . . 3_565 109.4(4) yes O3a1 Al2 O3a1 2_665 . 3_565 106.5(3) yes O3a1 Al2 O3a2 2_665 . . 109.4(4) yes O3a1 Al2 O3a2 2_665 . 3_565 116.8(5) yes O3a1 Al2 O3a2 3_565 . . 116.8(4) yes O3a1 Al2 O3a2 3_565 . 2_665 109.4(5) yes O3a2 Al2 O3a2 . . 2_665 117.3(5) yes O3a2 Al2 O3a2 . . 3_565 117.3(5) yes O3a2 Al2 O3a2 2_665 . 3_565 117.3(6) yes O1b Si2 O3b1 . . . 109.3(4) yes O1b Si2 O3b1 . . 2_655 117.3(5) yes O1b Si2 O3b1 . . 3_665 90.5(5) yes O1b Si2 O3b2 . . . 123.0(5) yes O1b Si2 O3b2 . . 2_655 129.5(5) yes O1b Si2 O3b2 . . 3_665 103.6(6) yes O1b Si2 O3b1 2_655 . . 90.5(4) yes O1b Si2 O3b1 2_655 . 2_655 109.3(6) yes O1b Si2 O3b1 2_655 . 3_665 117.3(6) yes O1b Si2 O3b2 2_655 . . 103.6(5) yes O1b Si2 O3b2 2_655 . 2_655 123.0(7) yes O1b Si2 O3b2 2_655 . 3_665 129.5(7) yes O1b Si2 O3b1 3_665 . . 117.3(4) yes O1b Si2 O3b1 3_665 . 2_655 90.5(6) yes O1b Si2 O3b1 3_665 . 3_665 109.3(4) yes O1b Si2 O3b2 3_665 . . 129.5(5) yes O1b Si2 O3b2 3_665 . 2_655 103.6(7) yes O1b Si2 O3b2 3_665 . 3_665 123.0(5) yes O3b1 Si2 O3b1 . . 2_655 112.7(3) yes O3b1 Si2 O3b1 . . 3_665 112.7(3) yes O3b1 Si2 O3b2 . . 2_655 109.0(4) yes O3b1 Si2 O3b2 . . 3_665 103.8(4) yes O3b1 Si2 O3b1 2_655 . 3_665 112.7(4) yes O3b1 Si2 O3b2 2_655 . . 103.8(4) yes O3b1 Si2 O3b2 2_655 . 3_665 109.0(5) yes O3b1 Si2 O3b2 3_665 . . 109.0(5) yes O3b1 Si2 O3b2 3_665 . 2_655 103.8(5) yes O3b2 Si2 O3b2 . . 2_655 98.0(5) yes O3b2 Si2 O3b2 . . 3_665 98.0(5) yes O3b2 Si2 O3b2 2_655 . 3_665 98.0(6) yes O2a1 Al3 O4a1 . . 1_554 111.4(4) yes O2a1 Al3 O4a2 . . . 97.0(5) yes O2a1 Al3 O5a . . . 109.1(4) yes O2a1 Al3 O5b . . 3_554 110.8(3) yes O2a2 Al3 O4a1 . . 1_554 118.8(7) yes O2a2 Al3 O4a2 . . . 104.3(7) yes O2a2 Al3 O5a . . . 103.4(8) yes O2a2 Al3 O5b . . 3_554 109.3(5) yes O4a1 Al3 O5a 1_554 . . 111.8(2) yes O4a1 Al3 O5b 1_554 . 3_554 102.0(3) yes O4a2 Al3 O5a . . . 113.6(3) yes O4a2 Al3 O5b . . 3_554 113.6(4) yes O5a Al3 O5b . . 3_554 111.8(3) yes O2b1 Si3 O4b1 . . 1_556 109.7(5) yes O2b1 Si3 O4b2 . . . 98.7(5) yes O2b1 Si3 O5a . . 3_666 111.4(3) yes O2b1 Si3 O5b . . 1_665 110.1(5) yes O2b2 Si3 O4b1 . . 1_556 117.8(9) yes O2b2 Si3 O4b2 . . . 106.4(9) yes O2b2 Si3 O5a . . 3_666 109.4(6) yes O2b2 Si3 O5b . . 1_665 104.2(10) yes O4b1 Si3 O5a 1_556 . 3_666 103.1(3) yes O4b1 Si3 O5b 1_556 . 1_665 112.0(2) yes O4b2 Si3 O5a . . 3_666 117.3(4) yes O4b2 Si3 O5b . . 1_665 108.4(3) yes O5a Si3 O5b 3_666 . 1_665 110.4(3) yes O2a1 Si4 O3a1 . . . 101.2(4) yes O2a1 Si4 O3a2 . . . 115.3(5) yes O2a1 Si4 O6a . . . 111.4(5) yes O2a1 Si4 O6b . . 3_565 109.9(3) yes O2a2 Si4 O3a1 . . . 109.1(7) yes O2a2 Si4 O3a2 . . . 123.3(8) yes O2a2 Si4 O6a . . . 103.7(8) yes O2a2 Si4 O6b . . 3_565 109.7(5) yes O3a1 Si4 O6a . . . 112.7(2) yes O3a1 Si4 O6b . . 3_565 111.1(3) yes O3a2 Si4 O6a . . . 107.3(4) yes O3a2 Si4 O6b . . 3_565 102.4(4) yes O6a Si4 O6b . . 3_565 110.2(3) yes O2b1 Al4 O3b1 . . . 106.5(4) yes O2b1 Al4 O3b2 . . . 97.3(5) yes O2b1 Al4 O6a . . 3_665 110.1(3) yes O2b1 Al4 O6b . . . 111.3(5) yes O2b2 Al4 O3b1 . . . 113.9(8) yes O2b2 Al4 O3b2 . . . 104.2(8) yes O2b2 Al4 O6a . . 3_665 109.8(6) yes O2b2 Al4 O6b . . . 104.5(9) yes O3b1 Al4 O6a . . 3_665 104.0(3) yes O3b1 Al4 O6b . . . 114.0(2) yes O3b2 Al4 O6a . . 3_665 116.3(4) yes O3b2 Al4 O6b . . . 110.5(3) yes O6a Al4 O6b 3_665 . . 110.6(3) yes Si1 O1a Al2 . . . 150.5(6) yes Al1 O1b Si2 . . . 148.7(9) yes Al3 O2a1 Si4 . . . 135.8(6) yes Al3 O2a2 Si4 . . . 140.5(9) yes Si3 O2b1 Al4 . . . 136.1(6) yes Si3 O2b2 Al4 . . . 140.2(11) yes Al2 O3a1 Si4 . . . 137.2(4) yes Al2 O3a2 Si4 . . . 142.5(7) yes Si2 O3b1 Al4 . . . 138.1(4) yes Si2 O3b2 Al4 . . . 139.4(7) yes Si1 O4a1 Al3 . . 1_556 141.6(3) yes Si1 O4a2 Al3 1_554 . . 137.1(6) yes Al1 O4b1 Si3 . . 1_554 137.9(3) yes Al1 O4b2 Si3 1_556 . . 141.1(6) yes Al3 O5a Si3 . . 2_654 140.5(4) yes Al3 O5b Si3 2_556 . 1_445 140.9(4) yes Si4 O6a Al4 . . 2_655 141.6(4) yes Si4 O6b Al4 2_665 . . 142.5(4) yes