#------------------------------------------------------------------------------ #$Date: 2021-07-05 19:55:14 +0300 (Mon, 05 Jul 2021) $ #$Revision: 267088 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562558.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1562558 loop_ _publ_author_name 'Wang, Xiaohe' 'Yan, Nana' 'Xie, Miao' 'Liu, Puxu' 'Bai, Pu' 'Su, Haopeng' 'Wang, Binyu' 'Wang, Yunzheng' 'Li, Libo' 'Cheng, Tao' 'Guo, Peng' 'Yan, Wenfu' 'Yu, Jihong' _publ_section_title ; The inorganic cation-tailored “trapdoor” effect of silicoaluminophosphate zeolite for highly selective CO2 separation ; _journal_issue 25 _journal_name_full 'Chemical Science' _journal_page_first 8803 _journal_page_last 8810 _journal_paper_doi 10.1039/D1SC00619C _journal_volume 12 _journal_year 2021 _chemical_formula_sum 'Al24 Cs6.6 O157.98 P16.26 Si7.74' _chemical_formula_weight 4773.34 _space_group_IT_number 197 _space_group_name_Hall 'I 2 2 3' _space_group_name_H-M_alt 'I 2 3' _symmetry_cell_setting cubic _symmetry_Int_Tables_number 197 _symmetry_space_group_name_Hall 'I 2 2 3' _symmetry_space_group_name_H-M 'I 2 3' _audit_update_record ; 2021-01-18 deposited with the CCDC. 2021-05-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 14.6833(2) _cell_length_b 14.6833(2) _cell_length_c 14.6833(2) _cell_measurement_temperature 25 _cell_measurement_theta_max 60 _cell_measurement_theta_min 2.5 _cell_volume 3165.71(7) _computing_structure_refinement TOPAS _diffrn_ambient_temperature 25 _diffrn_measurement_device_type STOE _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Cu Ka1' _diffrn_radiation_wavelength 1.5406 _exptl_absorpt_coefficient_mu 20.511 _exptl_crystal_colour white _exptl_crystal_density_diffrn 2.504 _pd_proc_ls_prof_R_factor 0.03470 _pd_proc_ls_prof_wR_expected 0.02011 _pd_proc_ls_prof_wR_factor 0.04392 _refine_ls_goodness_of_fit_all 2.1844 _refine_ls_R_I_factor 0.02336 _refine_ls_shift/su_max 0.00094 _cod_data_source_file d1sc00619c2.cif _cod_data_source_block I_CCDC3 _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas Adding full bibliography for 1562555--1562558.cif. ; _cod_original_formula_sum ' Al24 Cs6.60 O157.98 P16.26 Si7.74' _cod_database_code 1562558 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 x+1/2,y+1/2,z+1/2 14 -x+1/2,-y+1/2,z+1/2 15 -x+1/2,y+1/2,-z+1/2 16 x+1/2,-y+1/2,-z+1/2 17 z+1/2,x+1/2,y+1/2 18 z+1/2,-x+1/2,-y+1/2 19 -z+1/2,-x+1/2,y+1/2 20 -z+1/2,x+1/2,-y+1/2 21 y+1/2,z+1/2,x+1/2 22 -y+1/2,z+1/2,-x+1/2 23 y+1/2,-z+1/2,-x+1/2 24 -y+1/2,-z+1/2,x+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.2706(8) 0.1245(7) 0.4176(12) Uiso 0.0194(10) 24 0.6773 d . . . Si2 Si 0.2706(8) 0.1245(7) 0.4176(12) Uiso 0.0194(10) 24 0.3227 d . . . Al1 Al 0.1142(9) 0.2638(9) 0.4194(14) Uiso 0.0161(8) 24 1 d . . . O1 O 0.0235(18) 0.2065(19) 0.3747(16) Uiso 0.0322(16) 24 1 d . . . O2 O 0.217(2) 0.0340(14) 0.3837(18) Uiso 0.0322(16) 24 1 d . . . O3 O 0.214(3) 0.213(3) 0.3947(7) Uiso 0.0322(16) 24 1 d . . . O4 O 0.135(3) 0.134(3) 0.6301(8) Uiso 0.0322(16) 24 1 d . . . Cs1 Cs -0.0164(5) 0.490(2) 0.496(2) Uiso 0.027(4) 24 0.25 d . . . Cs2 Cs 0.3815(16) 0.6185(16) 0.6185(16) Uiso 0.027(4) 8 0.0749 d . . . Ow2 O 0.643(8) 0.643(8) 0.643(8) Uiso 0.117(9) 8 0.200(10) d . . . Ow3 O 0.346(2) 0.628(6) 0.616(5) Uiso 0.117(9) 24 0.826(7) d . . . Ow4 O 0.3924(18) 0.586(3) 0.2886(14) Uiso 0.117(9) 24 0.930(19) d . . . Ow5 O 0.4968(19) 0.7840(12) 0.4370(15) Uiso 0.117(9) 24 0.760(15) d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 ? ? ? ? ? ? ? ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cs -0.3680 2.1192 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Si2 P1 O1 . . 24_555 0 ? Si2 P1 O3 . . . 0 ? Si2 P1 Cs1 . . 6_556 0 ? Si2 P1 Cs1 . . 7_655 0 ? O1 P1 O3 24_555 . . 108.3(13) ? O1 P1 Cs1 24_555 . 6_556 59.0(11) ? O1 P1 Cs1 24_555 . 7_655 63.5(11) ? O3 P1 Cs1 . . 6_556 148.5(16) ? O3 P1 Cs1 . . 7_655 148.3(17) ? Cs1 P1 Cs1 6_556 . 7_655 4.6(6) ? P1 Si2 O1 . . 24_555 0 ? P1 Si2 O2 . . . 0 ? P1 Si2 O3 . . . 0 ? P1 Si2 O4 . . 22_545 0 ? P1 Si2 Cs1 . . 5_555 0 ? P1 Si2 Cs1 . . 6_556 0 ? P1 Si2 Cs1 . . 7_655 0 ? O1 Si2 O2 24_555 . . 114.1(15) ? O1 Si2 O3 24_555 . . 108.3(13) ? O1 Si2 O4 24_555 . 22_545 107(2) ? O1 Si2 Cs1 24_555 . 5_555 64.8(11) ? O1 Si2 Cs1 24_555 . 6_556 59.0(11) ? O1 Si2 Cs1 24_555 . 7_655 63.5(11) ? O2 Si2 O3 . . . 110.7(19) ? O2 Si2 O4 . . 22_545 108.6(16) ? O2 Si2 Cs1 . . 5_555 93.4(11) ? O2 Si2 Cs1 . . 6_556 100.6(11) ? O2 Si2 Cs1 . . 7_655 100.1(11) ? O3 Si2 O4 . . 22_545 108.4(17) ? O3 Si2 Cs1 . . 5_555 155.2(17) ? O3 Si2 Cs1 . . 6_556 148.5(16) ? O3 Si2 Cs1 . . 7_655 148.3(17) ? O4 Si2 Cs1 22_545 . 5_555 55.8(13) ? O4 Si2 Cs1 22_545 . 6_556 56.5(15) ? O4 Si2 Cs1 22_545 . 7_655 52.2(14) ? Cs1 Si2 Cs1 5_555 . 6_556 7.9(4) ? Cs1 Si2 Cs1 5_555 . 7_655 6.9(3) ? Cs1 Si2 Cs1 6_556 . 7_655 4.6(6) ? O3 Al1 O4 . . 18_455 99.7(17) ? O3 Al1 Cs1 . . . 147.8(16) ? O3 Al1 Cs1 . . 2_565 139.8(16) ? O3 Al1 Cs1 . . 3_556 141.4(16) ? O3 Al1 Cs1 . . 4_566 145.8(16) ? O3 Al1 Cs1 . . 24_555 87.9(16) ? O3 Al1 Cs2 . . 4_566 50.2(16) ? O4 Al1 Cs1 18_455 . . 57.9(13) ? O4 Al1 Cs1 18_455 . 2_565 52.8(14) ? O4 Al1 Cs1 18_455 . 3_556 56.0(14) ? O4 Al1 Cs1 18_455 . 4_566 57.0(13) ? O4 Al1 Cs1 18_455 . 24_555 161.0(14) ? O4 Al1 Cs2 18_455 . 4_566 57.7(7) ? Cs1 Al1 Cs1 . . 2_565 8.0(3) ? Cs1 Al1 Cs1 . . 3_556 6.8(3) ? Cs1 Al1 Cs1 . . 4_566 2.0(3) ? Cs1 Al1 Cs1 . . 24_555 121.0(6) ? Cs1 Al1 Cs2 . . 4_566 98.0(5) ? Cs1 Al1 Cs1 2_565 . 3_556 3.3(6) ? Cs1 Al1 Cs1 2_565 . 4_566 6.1(3) ? Cs1 Al1 Cs1 2_565 . 24_555 128.1(6) ? Cs1 Al1 Cs2 2_565 . 4_566 90.0(5) ? Cs1 Al1 Cs1 3_556 . 4_566 4.8(3) ? Cs1 Al1 Cs1 3_556 . 24_555 125.2(6) ? Cs1 Al1 Cs2 3_556 . 4_566 92.0(5) ? Cs1 Al1 Cs1 4_566 . 24_555 122.5(6) ? Cs1 Al1 Cs2 4_566 . 4_566 96.1(5) ? Cs1 Al1 Cs2 24_555 . 4_566 136.0(6) ? P1 O1 Si2 18_455 . 18_455 0 ? P1 O3 Si2 . . . 0 ? P1 O3 Al1 . . . 141(2) ? Si2 O3 Al1 . . . 141(2) ? Si2 O4 Al1 19_555 . 24_555 145(3) ? Si2 O4 Cs1 19_555 . 22_545 104.5(18) ? Al1 O4 Cs1 24_555 . 22_545 97.9(17) ? P1 Cs1 P1 10_556 . 12_565 132.0(3) ? P1 Cs1 Si2 10_556 . 9_555 148.2(9) ? P1 Cs1 Si2 10_556 . 10_556 0 ? P1 Cs1 Si2 10_556 . 12_565 132.0(3) ? P1 Cs1 Al1 10_556 . . 102.4(8) ? P1 Cs1 Al1 10_556 . 2_565 109.9(6) ? P1 Cs1 Al1 10_556 . 3_556 47.9(5) ? P1 Cs1 Al1 10_556 . 4_566 99.0(7) ? P1 Cs1 Al1 10_556 . 18_455 127.0(6) ? P1 Cs1 O4 10_556 . 19_555 23.3(8) ? P1 Cs1 Cs1 10_556 . 2_565 119(4) ? P1 Cs1 Cs1 10_556 . 3_556 101(5) ? P1 Cs1 Cs1 10_556 . 4_566 86(7) ? P1 Cs1 Ow5 10_556 . 9_455 62.4(7) ? P1 Cs1 Ow5 10_556 . 11_466 71.6(7) ? P1 Cs1 Si2 12_565 . 9_555 66.8(5) ? P1 Cs1 Si2 12_565 . 10_556 132.0(3) ? P1 Cs1 Si2 12_565 . 12_565 0 ? P1 Cs1 Al1 12_565 . . 104.2(8) ? P1 Cs1 Al1 12_565 . 2_565 46.5(5) ? P1 Cs1 Al1 12_565 . 3_556 115.0(6) ? P1 Cs1 Al1 12_565 . 4_566 97.7(7) ? P1 Cs1 Al1 12_565 . 18_455 43.1(4) ? P1 Cs1 O4 12_565 . 19_555 121.5(6) ? P1 Cs1 Cs1 12_565 . 2_565 100(4) ? P1 Cs1 Cs1 12_565 . 3_556 126(5) ? P1 Cs1 Cs1 12_565 . 4_566 90(7) ? P1 Cs1 Ow5 12_565 . 9_455 72.6(7) ? P1 Cs1 Ow5 12_565 . 11_466 61.9(7) ? Si2 Cs1 Si2 9_555 . 10_556 148.2(9) ? Si2 Cs1 Si2 9_555 . 12_565 66.8(5) ? Si2 Cs1 Al1 9_555 . . 46.1(5) ? Si2 Cs1 Al1 9_555 . 2_565 100.9(7) ? Si2 Cs1 Al1 9_555 . 3_556 103.3(8) ? Si2 Cs1 Al1 9_555 . 4_566 103.3(5) ? Si2 Cs1 Al1 9_555 . 18_455 43.9(4) ? Si2 Cs1 O4 9_555 . 19_555 129.3(12) ? Si2 Cs1 Cs1 9_555 . 2_565 73(4) ? Si2 Cs1 Cs1 9_555 . 3_556 72(5) ? Si2 Cs1 Cs1 9_555 . 4_566 123(6) ? Si2 Cs1 Ow5 9_555 . 9_455 115.5(9) ? Si2 Cs1 Ow5 9_555 . 11_466 126.7(9) ? Si2 Cs1 Si2 10_556 . 12_565 132.0(3) ? Si2 Cs1 Al1 10_556 . . 102.4(8) ? Si2 Cs1 Al1 10_556 . 2_565 109.9(6) ? Si2 Cs1 Al1 10_556 . 3_556 47.9(5) ? Si2 Cs1 Al1 10_556 . 4_566 99.0(7) ? Si2 Cs1 Al1 10_556 . 18_455 127.0(6) ? Si2 Cs1 O4 10_556 . 19_555 23.3(8) ? Si2 Cs1 Cs1 10_556 . 2_565 119(4) ? Si2 Cs1 Cs1 10_556 . 3_556 101(5) ? Si2 Cs1 Cs1 10_556 . 4_566 86(7) ? Si2 Cs1 Ow5 10_556 . 9_455 62.4(7) ? Si2 Cs1 Ow5 10_556 . 11_466 71.6(7) ? Si2 Cs1 Al1 12_565 . . 104.2(8) ? Si2 Cs1 Al1 12_565 . 2_565 46.5(5) ? Si2 Cs1 Al1 12_565 . 3_556 115.0(6) ? Si2 Cs1 Al1 12_565 . 4_566 97.7(7) ? Si2 Cs1 Al1 12_565 . 18_455 43.1(4) ? Si2 Cs1 O4 12_565 . 19_555 121.5(6) ? Si2 Cs1 Cs1 12_565 . 2_565 100(4) ? Si2 Cs1 Cs1 12_565 . 3_556 126(5) ? Si2 Cs1 Cs1 12_565 . 4_566 90(7) ? Si2 Cs1 Ow5 12_565 . 9_455 72.6(7) ? Si2 Cs1 Ow5 12_565 . 11_466 61.9(7) ? Al1 Cs1 Al1 . . 2_565 146.5(9) ? Al1 Cs1 Al1 . . 3_556 63.3(6) ? Al1 Cs1 Al1 . . 4_566 124.7(3) ? Al1 Cs1 Al1 . . 18_455 63.3(6) ? Al1 Cs1 O4 . . 19_555 87.2(10) ? Al1 Cs1 Cs1 . . 2_565 91(4) ? Al1 Cs1 Cs1 . . 3_556 66(5) ? Al1 Cs1 Cs1 . . 4_566 151(2) ? Al1 Cs1 Ow5 . . 9_455 104.6(9) ? Al1 Cs1 Ow5 . . 11_466 138.2(9) ? Al1 Cs1 Al1 2_565 . 3_556 137.1(3) ? Al1 Cs1 Al1 2_565 . 4_566 59.0(5) ? Al1 Cs1 Al1 2_565 . 18_455 89.6(6) ? Al1 Cs1 O4 2_565 . 19_555 120.2(8) ? Al1 Cs1 Cs1 2_565 . 2_565 81(4) ? Al1 Cs1 Cs1 2_565 . 3_556 114(5) ? Al1 Cs1 Cs1 2_565 . 4_566 43(6) ? Al1 Cs1 Ow5 2_565 . 9_455 83.5(6) ? Al1 Cs1 Ow5 2_565 . 11_466 51.0(6) ? Al1 Cs1 Al1 3_556 . 4_566 143.9(9) ? Al1 Cs1 Al1 3_556 . 18_455 84.0(6) ? Al1 Cs1 O4 3_556 . 19_555 26.0(8) ? Al1 Cs1 Cs1 3_556 . 2_565 141(4) ? Al1 Cs1 Cs1 3_556 . 3_556 107(5) ? Al1 Cs1 Cs1 3_556 . 4_566 133(7) ? Al1 Cs1 Ow5 3_556 . 9_455 54.1(6) ? Al1 Cs1 Ow5 3_556 . 11_466 86.3(6) ? Al1 Cs1 Al1 4_566 . 18_455 132.0(8) ? Al1 Cs1 O4 4_566 . 19_555 122.3(11) ? Al1 Cs1 Cs1 4_566 . 2_565 35(4) ? Al1 Cs1 Cs1 4_566 . 3_556 60(5) ? Al1 Cs1 Cs1 4_566 . 4_566 27(2) ? Al1 Cs1 Ow5 4_566 . 9_455 130.5(9) ? Al1 Cs1 Ow5 4_566 . 11_466 96.9(8) ? Al1 Cs1 O4 18_455 . 19_555 104.3(10) ? Al1 Cs1 Cs1 18_455 . 2_565 112(4) ? Al1 Cs1 Cs1 18_455 . 3_556 116(5) ? Al1 Cs1 Cs1 18_455 . 4_566 132(7) ? Al1 Cs1 Ow5 18_455 . 9_455 72.2(8) ? Al1 Cs1 Ow5 18_455 . 11_466 86.9(7) ? O4 Cs1 Cs1 19_555 . 2_565 138(4) ? O4 Cs1 Cs1 19_555 . 3_556 111(5) ? O4 Cs1 Cs1 19_555 . 4_566 107(7) ? O4 Cs1 Ow5 19_555 . 9_455 49.2(7) ? O4 Cs1 Ow5 19_555 . 11_466 71.7(7) ? Cs1 Cs1 Cs1 2_565 . 3_556 34(4) ? Cs1 Cs1 Cs1 2_565 . 4_566 61(4) ? Cs1 Cs1 Ow5 2_565 . 9_455 163(4) ? Cs1 Cs1 Ow5 2_565 . 11_466 129(4) ? Cs1 Cs1 Cs1 3_556 . 4_566 85(5) ? Cs1 Cs1 Ow5 3_556 . 9_455 160(5) ? Cs1 Cs1 Ow5 3_556 . 11_466 155(5) ? Cs1 Cs1 Ow5 4_566 . 9_455 104(2) ? Cs1 Cs1 Ow5 4_566 . 11_466 71(2) ? Ow5 Cs1 Ow5 9_455 . 11_466 35.0(6) ? Al1 Cs2 Al1 4_566 . 6_566 78.8(5) ? Al1 Cs2 Al1 4_566 . 11_566 78.8(5) ? Al1 Cs2 Cs2 4_566 . 2_665 157.6(7) ? Al1 Cs2 Cs2 4_566 . 3_656 123.4(6) ? Al1 Cs2 Cs2 4_566 . 4_566 101.0(6) ? Al1 Cs2 Ow3 4_566 . . 9(9) ? Al1 Cs2 Ow3 4_566 . 7_665 73(8) ? Al1 Cs2 Ow3 4_566 . 10_656 85(9) ? Al1 Cs2 Ow5 4_566 . 3_656 100.1(8) ? Al1 Cs2 Ow5 4_566 . 5_555 124.4(8) ? Al1 Cs2 Ow5 4_566 . 12_665 47.5(6) ? Al1 Cs2 Al1 6_566 . 11_566 78.8(5) ? Al1 Cs2 Cs2 6_566 . 2_665 123.4(6) ? Al1 Cs2 Cs2 6_566 . 3_656 101.0(6) ? Al1 Cs2 Cs2 6_566 . 4_566 157.6(7) ? Al1 Cs2 Ow3 6_566 . . 85(9) ? Al1 Cs2 Ow3 6_566 . 7_665 9(9) ? Al1 Cs2 Ow3 6_566 . 10_656 73(8) ? Al1 Cs2 Ow5 6_566 . 3_656 47.5(6) ? Al1 Cs2 Ow5 6_566 . 5_555 100.1(8) ? Al1 Cs2 Ow5 6_566 . 12_665 124.4(8) ? Al1 Cs2 Cs2 11_566 . 2_665 101.0(6) ? Al1 Cs2 Cs2 11_566 . 3_656 157.6(7) ? Al1 Cs2 Cs2 11_566 . 4_566 123.4(6) ? Al1 Cs2 Ow3 11_566 . . 73(8) ? Al1 Cs2 Ow3 11_566 . 7_665 85(9) ? Al1 Cs2 Ow3 11_566 . 10_656 9(9) ? Al1 Cs2 Ow5 11_566 . 3_656 124.4(8) ? Al1 Cs2 Ow5 11_566 . 5_555 47.5(6) ? Al1 Cs2 Ow5 11_566 . 12_665 100.1(8) ? Cs2 Cs2 Cs2 2_665 . 3_656 60.0(5) ? Cs2 Cs2 Cs2 2_665 . 4_566 60.0(5) ? Cs2 Cs2 Ow3 2_665 . . 150(9) ? Cs2 Cs2 Ow3 2_665 . 7_665 129(8) ? Cs2 Cs2 Ow3 2_665 . 10_656 98(9) ? Cs2 Cs2 Ow5 2_665 . 3_656 98.4(8) ? Cs2 Cs2 Ow5 2_665 . 5_555 53.9(6) ? Cs2 Cs2 Ow5 2_665 . 12_665 111.4(8) ? Cs2 Cs2 Cs2 3_656 . 4_566 60.0(5) ? Cs2 Cs2 Ow3 3_656 . . 129(8) ? Cs2 Cs2 Ow3 3_656 . 7_665 98(9) ? Cs2 Cs2 Ow3 3_656 . 10_656 150(9) ? Cs2 Cs2 Ow5 3_656 . 3_656 53.9(6) ? Cs2 Cs2 Ow5 3_656 . 5_555 111.4(8) ? Cs2 Cs2 Ow5 3_656 . 12_665 98.4(8) ? Cs2 Cs2 Ow3 4_566 . . 98(9) ? Cs2 Cs2 Ow3 4_566 . 7_665 150(9) ? Cs2 Cs2 Ow3 4_566 . 10_656 129(8) ? Cs2 Cs2 Ow5 4_566 . 3_656 111.4(8) ? Cs2 Cs2 Ow5 4_566 . 5_555 98.4(8) ? Cs2 Cs2 Ow5 4_566 . 12_665 53.9(6) ? Ow3 Cs2 Ow3 . . 7_665 80(12) ? Ow3 Cs2 Ow3 . . 10_656 80(12) ? Ow3 Cs2 Ow5 . . 3_656 109(9) ? Ow3 Cs2 Ow5 . . 5_555 117(9) ? Ow3 Cs2 Ow5 . . 12_665 44(9) ? Ow3 Cs2 Ow3 7_665 . 10_656 80(12) ? Ow3 Cs2 Ow5 7_665 . 3_656 44(9) ? Ow3 Cs2 Ow5 7_665 . 5_555 109(9) ? Ow3 Cs2 Ow5 7_665 . 12_665 117(9) ? Ow3 Cs2 Ow5 10_656 . 3_656 117(9) ? Ow3 Cs2 Ow5 10_656 . 5_555 44(9) ? Ow3 Cs2 Ow5 10_656 . 12_665 109(9) ? Ow5 Cs2 Ow5 3_656 . 5_555 119.9(10) ? Ow5 Cs2 Ow5 3_656 . 12_665 119.9(10) ? Ow5 Cs2 Ow5 5_555 . 12_665 119.9(10) ? Ow4 Ow2 Ow4 3_656 . 7_665 118(8) ? Ow4 Ow2 Ow4 3_656 . 11_566 118(8) ? Ow4 Ow2 Ow4 7_665 . 11_566 118(8) ? Cs2 Ow3 Ow3 . . 7_665 50(6) ? Cs2 Ow3 Ow3 . . 10_656 50(8) ? Ow3 Ow3 Ow3 7_665 . 10_656 60(10) ? Cs1 Ow5 Cs1 5_565 . 8_666 5.6(7) ? Cs1 Ow5 Cs2 5_565 . 3_656 145.2(12) ? Cs1 Ow5 Cs2 8_666 . 3_656 143.1(12) ? 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 P1 Si2 . . 0 ? P1 O1 . 24_555 1.59(3) ? P1 O3 . . 1.58(4) ? P1 Cs1 . 6_556 3.91(3) ? P1 Cs1 . 7_655 3.92(3) ? Si2 O1 . 24_555 1.59(3) ? Si2 O2 . . 1.62(3) ? Si2 O3 . . 1.58(4) ? Si2 O4 . 22_545 1.60(5) ? Si2 Cs1 . 5_555 4.05(3) ? Si2 Cs1 . 6_556 3.91(3) ? Si2 Cs1 . 7_655 3.92(3) ? Al1 O3 . . 1.68(5) ? Al1 O4 . 18_455 1.70(5) ? Al1 Cs1 . . 4.00(3) ? Al1 Cs1 . 2_565 4.05(3) ? Al1 Cs1 . 3_556 3.83(3) ? Al1 Cs1 . 4_566 4.28(3) ? Al1 Cs1 . 24_555 4.22(3) ? Al1 Cs2 . 4_566 4.32(3) ? O4 Cs1 . 22_545 3.20(5) ? Cs1 Cs1 . 2_565 0.56(2) ? Cs1 Cs1 . 3_556 0.496(14) ? Cs1 Cs1 . 4_566 0.32(4) ? Cs1 Ow5 . 9_455 3.03(2) ? Cs1 Ow5 . 11_466 3.12(2) ? Cs2 Cs2 . 2_665 4.92(3) ? Cs2 Cs2 . 3_656 4.92(3) ? Cs2 Cs2 . 4_566 4.92(3) ? Cs2 Ow3 . . 0.54(4) ? Cs2 Ow3 . 7_665 0.54(4) ? Cs2 Ow3 . 10_656 0.54(4) ? Cs2 Ow5 . 3_656 3.12(3) ? Cs2 Ow5 . 5_555 3.12(3) ? Cs2 Ow5 . 12_665 3.12(3) ? Ow2 Ow4 . 3_656 1.41(12) ? Ow2 Ow4 . 7_665 1.41(12) ? Ow2 Ow4 . 11_566 1.41(12) ? Ow3 Ow3 . 7_665 0.70(9) ? Ow3 Ow3 . 10_656 0.70(9) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status ? ? ? ? ? ? ? loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_c_label _jana_atom_site_adp_c_type_symbol _jana_atom_site_adp_c_111 _jana_atom_site_adp_c_112 _jana_atom_site_adp_c_113 _jana_atom_site_adp_c_122 _jana_atom_site_adp_c_123 _jana_atom_site_adp_c_133 _jana_atom_site_adp_c_222 _jana_atom_site_adp_c_223 _jana_atom_site_adp_c_233 _jana_atom_site_adp_c_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_d_label _jana_atom_site_adp_d_type_symbol _jana_atom_site_adp_d_1111 _jana_atom_site_adp_d_1112 _jana_atom_site_adp_d_1113 _jana_atom_site_adp_d_1122 _jana_atom_site_adp_d_1123 _jana_atom_site_adp_d_1133 _jana_atom_site_adp_d_1222 _jana_atom_site_adp_d_1223 _jana_atom_site_adp_d_1233 _jana_atom_site_adp_d_1333 _jana_atom_site_adp_d_2222 _jana_atom_site_adp_d_2223 _jana_atom_site_adp_d_2233 _jana_atom_site_adp_d_2333 _jana_atom_site_adp_d_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_e_label _jana_atom_site_adp_e_type_symbol _jana_atom_site_adp_e_11111 _jana_atom_site_adp_e_11112 _jana_atom_site_adp_e_11113 _jana_atom_site_adp_e_11122 _jana_atom_site_adp_e_11123 _jana_atom_site_adp_e_11133 _jana_atom_site_adp_e_11222 _jana_atom_site_adp_e_11223 _jana_atom_site_adp_e_11233 _jana_atom_site_adp_e_11333 _jana_atom_site_adp_e_12222 _jana_atom_site_adp_e_12223 _jana_atom_site_adp_e_12233 _jana_atom_site_adp_e_12333 _jana_atom_site_adp_e_13333 _jana_atom_site_adp_e_22222 _jana_atom_site_adp_e_22223 _jana_atom_site_adp_e_22233 _jana_atom_site_adp_e_22333 _jana_atom_site_adp_e_23333 _jana_atom_site_adp_e_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_f_label _jana_atom_site_adp_f_type_symbol _jana_atom_site_adp_f_111111 _jana_atom_site_adp_f_111112 _jana_atom_site_adp_f_111113 _jana_atom_site_adp_f_111122 _jana_atom_site_adp_f_111123 _jana_atom_site_adp_f_111133 _jana_atom_site_adp_f_111222 _jana_atom_site_adp_f_111223 _jana_atom_site_adp_f_111233 _jana_atom_site_adp_f_111333 _jana_atom_site_adp_f_112222 _jana_atom_site_adp_f_112223 _jana_atom_site_adp_f_112233 _jana_atom_site_adp_f_112333 _jana_atom_site_adp_f_113333 _jana_atom_site_adp_f_122222 _jana_atom_site_adp_f_122223 _jana_atom_site_adp_f_122233 _jana_atom_site_adp_f_122333 _jana_atom_site_adp_f_123333 _jana_atom_site_adp_f_133333 _jana_atom_site_adp_f_222222 _jana_atom_site_adp_f_222223 _jana_atom_site_adp_f_222233 _jana_atom_site_adp_f_222333 _jana_atom_site_adp_f_223333 _jana_atom_site_adp_f_233333 _jana_atom_site_adp_f_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?