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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 # # # ################################################################################ data_I _audit_creation_method 'Jana2006 Version : 12/11/2014' _journal_date_recd_electronic 2015-07-15 _journal_date_from_coeditor 2015-11-18 _journal_date_accepted 2015-11-18 _journal_date_printers_first 2016-01-08 _journal_date_proofs_out 2016-01-08 _journal_date_proofs_in 2016-01-18 _journal_coeditor_code DK5038 _journal_paper_doi https://doi.org/10.1107/S2052520615022076 _journal_techeditor_code B152207 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_coden_ASTM ASBSDK _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2016 _journal_volume 72 _journal_issue 01 _journal_page_first 109 _journal_page_last 116 _publ_contact_author_name 'Hejny, Clivia' _publ_contact_author_address ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; _publ_contact_author_email Clivia.Hejny@uibk.ac.at _publ_contact_author_phone '+43 512 507 5508' _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title '(3+1)-incommensurately modulated crystal structure of Cs~3~ScSi~6~O~15~' loop_ _publ_author_name _publ_author_address 'Hejny, Clivia' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Kahlenberg, Volker' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Schmidmair, Daniela' ;Institut fur Mineralogie und Petrographie Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Dabic, Predrag' ;Laboratory of Crystallography University of Belgrade Dusina 7 Belgrade 11000 Serbia ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352; Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. ; _database_code_depnum_ccdc_archive 'CCDC 1437877' _chemical_formula_sum 'Cs3 O15 Sc1 Si6' _chemical_formula_weight 852.2 _chemical_absolute_configuration ? _space_group_crystal_system trigonal _space_group_ssg_name X-3m1(00\g)0s0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x2,-x1,x3,x4+1/2 4 -x1,-x2,-x3,-x4 5 -x1+x2,-x1,x3,x4 6 x1,x1-x2,x3,x4+1/2 7 x2,-x1+x2,-x3,-x4 8 -x1+x2,x2,x3,x4+1/2 9 x1-x2,x1,-x3,-x4 10 x2,x1,-x3,-x4+1/2 11 -x1,-x1+x2,-x3,-x4+1/2 12 x1-x2,-x2,-x3,-x4+1/2 13 x1+1/3,x2+2/3,x3+2/3,x4+1/3 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 15 -x2+1/3,-x1+2/3,x3+2/3,x4+5/6 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4+1/3 17 -x1+x2+1/3,-x1+2/3,x3+2/3,x4+1/3 18 x1+1/3,x1-x2+2/3,x3+2/3,x4+5/6 19 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4+1/3 20 -x1+x2+1/3,x2+2/3,x3+2/3,x4+5/6 21 x1-x2+1/3,x1+2/3,-x3+2/3,-x4+1/3 22 x2+1/3,x1+2/3,-x3+2/3,-x4+5/6 23 -x1+1/3,-x1+x2+2/3,-x3+2/3,-x4+5/6 24 x1-x2+1/3,-x2+2/3,-x3+2/3,-x4+5/6 25 x1+2/3,x2+1/3,x3+1/3,x4+2/3 26 -x2+2/3,x1-x2+1/3,x3+1/3,x4+2/3 27 -x2+2/3,-x1+1/3,x3+1/3,x4+1/6 28 -x1+2/3,-x2+1/3,-x3+1/3,-x4+2/3 29 -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 30 x1+2/3,x1-x2+1/3,x3+1/3,x4+1/6 31 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4+2/3 32 -x1+x2+2/3,x2+1/3,x3+1/3,x4+1/6 33 x1-x2+2/3,x1+1/3,-x3+1/3,-x4+2/3 34 x2+2/3,x1+1/3,-x3+1/3,-x4+1/6 35 -x1+2/3,-x1+x2+1/3,-x3+1/3,-x4+1/6 36 x1-x2+2/3,-x2+1/3,-x3+1/3,-x4+1/6 _cell_length_a 13.8611(13) _cell_length_b 13.8611(13) _cell_length_c 6.9924(10) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 1163.4(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.141530 _cell_formula_units_Z 3 _cell_measurement_reflns_used 7064 _cell_measurement_theta_min 3.3730 _cell_measurement_theta_max 28.4330 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 3.6489 _exptl_crystal_F_000 1170 _exptl_absorpt_coefficient_mu 7.953 _exptl_crystal_description '' _exptl_crystal_size_max 0.134 _exptl_crystal_size_mid 0.094 _exptl_crystal_size_min 0.051 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.558 _exptl_absorpt_correction_T_max 0.733 _diffrn_ambient_temperature 293 _diffrn_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3575 _diffrn_measurement_method '\w scans' _diffrn_reflns_number 17243 _diffrn_reflns_theta_min 3.19 _diffrn_reflns_theta_max 28.68 _diffrn_reflns_theta_full 28.07 _diffrn_measured_fraction_theta_max 0.95 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_unetI/netI 0.0207 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 2193 _reflns_number_gt 1838 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0200 _refine_ls_wR_factor_gt 0.0235 _refine_ls_R_factor_all 0.0289 _refine_ls_wR_factor_ref 0.0259 _refine_ls_goodness_of_fit_ref 1.16 _refine_ls_goodness_of_fit_gt 1.16 _refine_ls_number_reflns 2193 _refine_ls_number_parameters 130 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0421 _refine_ls_shift/su_mean 0.0031 _refine_diff_density_max 0.38 _refine_diff_density_min -0.35 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' Sc 0.2519 0.3716 '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' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Cs1 Cs 0.5 0 0.5 Uani 0.02358(8) 9 1 d ? ? ? Sc1 Sc 0 0 0 Uani 0.00520(19) 3 1 d ? ? ? Si1 Si 0.102025(18) 0.20405(4) 0.36553(6) Uani 0.00563(15) 18 1 d ? ? ? O1 O 0.18212(8) 0.18212(8) 0.5 Uani 0.0129(4) 18 1 d ? ? ? O2 O 0.166666 0.333333 0.333333 Uani 0.0133(7) 9 1 d ? ? ? O3 O 0.07041(5) 0.14082(10) 0.17032(17) Uani 0.0139(4) 18 1 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 Cs1 Cs 0.03067(13) 0.02203(11) 0.01517(11) 0.01102(5) -0.00410(3) -0.00820(7) Sc1 Sc 0.0060(2) 0.0060(2) 0.0036(3) 0.00300(11) 0 0 Si1 Si 0.00639(16) 0.0050(2) 0.0050(2) 0.00252(11) 0.00015(8) 0.00030(17) O1 O 0.0143(4) 0.0143(4) 0.0124(6) 0.0089(5) -0.0021(2) 0.0021(2) O2 O 0.0130(10) 0.0061(8) 0.0183(10) 0.0031(4) 0.0007(3) 0.0015(7) O3 O 0.0172(5) 0.0127(6) 0.0101(6) 0.0064(3) -0.0022(2) -0.0043(5) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 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 Cs1x1 Cs1 x 1 Cs1y1 Cs1 y 1 Cs1z1 Cs1 z 1 Cs1x2 Cs1 x 2 Cs1y2 Cs1 y 2 Cs1z2 Cs1 z 2 Cs1x3 Cs1 x 3 Cs1y3 Cs1 y 3 Cs1z3 Cs1 z 3 Sc1x1 Sc1 x 1 Sc1y1 Sc1 y 1 Sc1z1 Sc1 z 1 Sc1x2 Sc1 x 2 Sc1y2 Sc1 y 2 Sc1z2 Sc1 z 2 Sc1x3 Sc1 x 3 Sc1y3 Sc1 y 3 Sc1z3 Sc1 z 3 Si1x1 Si1 x 1 Si1y1 Si1 y 1 Si1z1 Si1 z 1 Si1x2 Si1 x 2 Si1y2 Si1 y 2 Si1z2 Si1 z 2 Si1x3 Si1 x 3 Si1y3 Si1 y 3 Si1z3 Si1 z 3 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O3x3 O3 x 3 O3y3 O3 y 3 O3z3 O3 z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cs1x1 0 0.05370(2) Cs1y1 0 0 Cs1z1 0 0 Cs1x2 0 0.000308(9) Cs1y2 0 0.000617(19) Cs1z2 0 -0.00535(3) Cs1x3 0 0.00070(3) Cs1y3 0 0 Cs1z3 0 0 Sc1x1 0 0 Sc1y1 0 0 Sc1z1 0 0 Sc1x2 0 0 Sc1y2 0 0 Sc1z2 0 -0.00319(13) Sc1x3 0 0 Sc1y3 0 0 Sc1z3 0 0 Si1x1 0.03790(4) 0.00370(5) Si1y1 0 0 Si1z1 0 0 Si1x2 0.00036(2) -0.00073(2) Si1y2 0.00071(5) -0.00146(5) Si1z2 -0.00021(9) -0.00331(8) Si1x3 -0.00022(6) -0.00002(6) Si1y3 0 0 Si1z3 0 0 O1x1 0.01905(7) 0.03177(12) O1y1 -0.01905(7) 0.03177(12) O1z1 0.0161(2) 0 O1x2 0.00394(12) 0.00180(7) O1y2 0.00394(12) -0.00180(7) O1z2 0 -0.0031(2) O1x3 -0.00027(8) -0.00173(13) O1y3 0.00027(8) -0.00173(13) O1z3 0.0015(3) 0 O2x1 0.06076(16) -0.03508(9) O2y1 0 0 O2z1 0 0 O2x2 0.00148(8) 0.00086(4) O2y2 0.00297(15) 0.00171(9) O2z2 -0.0076(3) -0.00436(17) O2x3 0 0.0031(3) O2y3 0 0 O2z3 0 0 O3x1 0.04169(12) 0.01087(12) O3y1 0 0 O3z1 0 0 O3x2 -0.00224(6) -0.00043(6) O3y2 -0.00448(12) -0.00087(12) O3z2 0.0020(2) -0.0033(2) O3x3 -0.00008(14) -0.00055(15) O3y3 0 0 O3z3 0 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Cs1U111 Cs1 U11 1 Cs1U221 Cs1 U22 1 Cs1U331 Cs1 U33 1 Cs1U121 Cs1 U12 1 Cs1U131 Cs1 U13 1 Cs1U231 Cs1 U23 1 Cs1U112 Cs1 U11 2 Cs1U222 Cs1 U22 2 Cs1U332 Cs1 U33 2 Cs1U122 Cs1 U12 2 Cs1U132 Cs1 U13 2 Cs1U232 Cs1 U23 2 Cs1U113 Cs1 U11 3 Cs1U223 Cs1 U22 3 Cs1U333 Cs1 U33 3 Cs1U123 Cs1 U12 3 Cs1U133 Cs1 U13 3 Cs1U233 Cs1 U23 3 Sc1U111 Sc1 U11 1 Sc1U221 Sc1 U22 1 Sc1U331 Sc1 U33 1 Sc1U121 Sc1 U12 1 Sc1U131 Sc1 U13 1 Sc1U231 Sc1 U23 1 Sc1U112 Sc1 U11 2 Sc1U222 Sc1 U22 2 Sc1U332 Sc1 U33 2 Sc1U122 Sc1 U12 2 Sc1U132 Sc1 U13 2 Sc1U232 Sc1 U23 2 Sc1U113 Sc1 U11 3 Sc1U223 Sc1 U22 3 Sc1U333 Sc1 U33 3 Sc1U123 Sc1 U12 3 Sc1U133 Sc1 U13 3 Sc1U233 Sc1 U23 3 Si1U111 Si1 U11 1 Si1U221 Si1 U22 1 Si1U331 Si1 U33 1 Si1U121 Si1 U12 1 Si1U131 Si1 U13 1 Si1U231 Si1 U23 1 Si1U112 Si1 U11 2 Si1U222 Si1 U22 2 Si1U332 Si1 U33 2 Si1U122 Si1 U12 2 Si1U132 Si1 U13 2 Si1U232 Si1 U23 2 Si1U113 Si1 U11 3 Si1U223 Si1 U22 3 Si1U333 Si1 U33 3 Si1U123 Si1 U12 3 Si1U133 Si1 U13 3 Si1U233 Si1 U23 3 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O1U113 O1 U11 3 O1U223 O1 U22 3 O1U333 O1 U33 3 O1U123 O1 U12 3 O1U133 O1 U13 3 O1U233 O1 U23 3 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O2U112 O2 U11 2 O2U222 O2 U22 2 O2U332 O2 U33 2 O2U122 O2 U12 2 O2U132 O2 U13 2 O2U232 O2 U23 2 O2U113 O2 U11 3 O2U223 O2 U22 3 O2U333 O2 U33 3 O2U123 O2 U12 3 O2U133 O2 U13 3 O2U233 O2 U23 3 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O3U112 O3 U11 2 O3U222 O3 U22 2 O3U332 O3 U33 2 O3U122 O3 U12 2 O3U132 O3 U13 2 O3U232 O3 U23 2 O3U113 O3 U11 3 O3U223 O3 U22 3 O3U333 O3 U33 3 O3U123 O3 U12 3 O3U133 O3 U13 3 O3U233 O3 U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Cs1U111 0.01314(10) 0 Cs1U221 0 0 Cs1U331 0 0 Cs1U121 0.01314(10) 0 Cs1U131 -0.00413(10) 0 Cs1U231 0 0 Cs1U112 0.01145(15) 0 Cs1U222 0.00158(12) 0 Cs1U332 -0.00027(11) 0 Cs1U122 0.00079(6) 0 Cs1U132 -0.00019(5) 0 Cs1U232 -0.00038(9) 0 Cs1U113 0.00339(11) 0 Cs1U223 0 0 Cs1U333 0 0 Cs1U123 0.00339(11) 0 Cs1U133 0.00005(12) 0 Cs1U233 0 0 Sc1U111 0 0 Sc1U221 0 0 Sc1U331 0 0 Sc1U121 0 0 Sc1U131 0 0 Sc1U231 0 0 Sc1U112 -0.0010(3) 0 Sc1U222 -0.0010(3) 0 Sc1U332 0.0013(4) 0 Sc1U122 -0.00051(14) 0 Sc1U132 0 0 Sc1U232 0 0 Sc1U113 0 0 Sc1U223 0 0 Sc1U333 0 0 Sc1U123 0 0 Sc1U133 0 0 Sc1U233 0 0 Si1U111 0.0002(2) -0.00012(19) Si1U221 0 0 Si1U331 0 0 Si1U121 0.0002(2) -0.00012(19) Si1U131 0.0001(2) -0.0004(2) Si1U231 0 0 Si1U112 -0.0006(3) -0.0006(2) Si1U222 0.0002(3) 0.0001(3) Si1U332 0.0003(3) 0.0003(3) Si1U122 0.00010(14) 0.00004(14) Si1U132 -0.00006(11) -0.00012(11) Si1U232 -0.0001(2) -0.0002(2) Si1U113 -0.0006(2) 0.0006(2) Si1U223 0 0 Si1U333 0 0 Si1U123 -0.0006(2) 0.0006(2) Si1U133 0.0000(3) -0.0005(3) Si1U233 0 0 O1U111 0.0020(6) -0.0059(7) O1U221 -0.0020(6) -0.0059(6) O1U331 0 0.0004(9) O1U121 0 -0.0052(7) O1U131 0.0010(6) -0.0003(3) O1U231 0.0010(6) 0.0003(3) O1U112 0.0002(7) -0.0022(6) O1U222 0.0002(7) 0.0022(6) O1U332 0.0011(8) 0 O1U122 -0.0001(8) 0 O1U132 0.0000(4) -0.0023(6) O1U232 0.0000(4) -0.0023(6) O1U113 -0.0020(8) 0.0002(8) O1U223 0.0020(8) 0.0002(8) O1U333 0 -0.0011(11) O1U123 0 0.0012(9) O1U133 -0.0014(7) -0.0005(4) O1U233 -0.0014(7) 0.0005(4) O2U111 0.0016(5) 0.0028(9) O2U221 0 0 O2U331 0 0 O2U121 0.0016(5) 0.0028(9) O2U131 -0.0027(6) -0.0046(10) O2U231 0 0 O2U112 -0.0018(8) 0.0030(14) O2U222 -0.0008(6) 0.0013(10) O2U332 0.0000(7) -0.0001(12) O2U122 -0.0004(3) 0.0007(5) O2U132 0.0006(2) -0.0011(4) O2U232 0.0013(5) -0.0022(8) O2U113 -0.0033(11) 0 O2U223 0 0 O2U333 0 0 O2U123 -0.0033(11) 0 O2U133 0.0032(13) 0 O2U233 0 0 O3U111 -0.0035(6) 0.0005(6) O3U221 0 0 O3U331 0 0 O3U121 -0.0035(6) 0.0005(6) O3U131 0.0013(6) 0.0009(6) O3U231 0 0 O3U112 -0.0009(8) -0.0033(7) O3U222 0.0004(8) -0.0011(8) O3U332 0.0002(8) -0.0017(8) O3U122 0.0002(4) -0.0005(4) O3U132 -0.0002(3) 0.0008(3) O3U232 -0.0004(7) 0.0015(7) O3U113 0.0012(7) 0.0006(7) O3U223 0 0 O3U333 0 0 O3U123 0.0012(7) 0.0006(7) O3U133 0.0000(8) -0.0008(8) O3U233 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Cs1 O1 ? 13_5445 3.274(4) 3.187(5) 3.405(5) ? Cs1 O1 ? 27_5555 3.274(4) 3.187(5) 3.405(5) ? Cs1 O1 ? 29_5555 3.275(4) 3.187(5) 3.406(5) ? Cs1 O1 ? 20_5445 3.276(4) 3.187(5) 3.406(5) ? Cs1 O3 ? 26_5555 3.505(6) 3.204(6) 3.829(6) ? Cs1 O3 ? 29_5555 3.511(4) 3.204(4) 3.830(4) ? Cs1 O3 ? 19_5455 3.507(6) 3.204(6) 3.829(6) ? Cs1 O3 ? 21_5455 3.508(4) 3.204(4) 3.830(4) ? Sc1 O3 ? ? 2.111(2) 2.100(2) 2.122(2) ? Sc1 O3 ? 2_5555 2.111(2) 2.100(3) 2.122(3) ? Sc1 O3 ? 4_5555 2.111(2) 2.100(2) 2.122(2) ? Sc1 O3 ? 5_5555 2.111(5) 2.100(6) 2.121(6) ? Sc1 O3 ? 7_5555 2.111(2) 2.100(3) 2.122(3) ? Sc1 O3 ? 9_5555 2.111(5) 2.100(6) 2.121(6) ? Si1 O1 ? ? 1.633(5) 1.614(5) 1.653(5) ? Si1 O1 ? 8_5555 1.633(5) 1.614(7) 1.653(7) ? Si1 O2 ? ? 1.628(2) 1.611(3) 1.639(3) ? Si1 O3 ? ? 1.569(2) 1.567(2) 1.571(2) ?