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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 2.1. # # # # 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 # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 22/12/2005' _journal_date_recd_electronic 2006-04-04 _journal_date_accepted 2006-08-01 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2006 _journal_volume 62 _journal_issue 6 _journal_page_first 1031 _journal_page_last 1037 _journal_paper_doi https://doi.org/10.1107/S0108768106030059 _journal_paper_category FA _journal_coeditor_code CK5019 _publ_contact_author_name 'Bindi, Luca' _publ_contact_author_address ;Dipartimento di Scienze della Terra Universita di Firenze Via La Pira 4 I-50121 Firenze Italy ; _publ_contact_author_email lbindi@geo.unifi.it _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ;Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite ; loop_ _publ_author_name _publ_author_address 'Bindi, Luca' ;Dipartimento di Scienze della Terra Universita di Firenze Via La Pira 4 I-50121 Firenze Italy ; 'Dusek, Michal' ;Institute of Physics Academy of Sciences of the Czech Republic Na Slovance 2 182 21 Praha Czech Republic ; 'Petricek, Vaclav' ;Institute of Physics Academy of Sciences of the Czech Republic Na Slovance 2 182 21 Praha Czech Republic ; 'Bonazzia, Paola' ;Dipartimento di Scienze della Terra Universita di Firenze Via La Pira 4 I-50121 Firenze Italy ; data_I _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba2 O8 Si2 Ti1' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 506.7 _chemical_melting_point ? _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'X4bm' _space_group_ssg_name 'X4bm(\a\a0)(-\a\a0)0gg' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x2,x1,x3,-x5,x4 3 1/2-x1,1/2+x2,x3,1/2+x5,1/2+x4 4 -x1,-x2,x3,-x4,-x5 5 1/2-x2,1/2-x1,x3,1/2-x4,1/2+x5 6 x2,-x1,x3,x5,-x4 7 1/2+x1,1/2-x2,x3,1/2-x5,1/2-x4 8 1/2+x2,1/2+x1,x3,1/2+x4,1/2-x5 9 x1,x2,1/2+x3,1/2+x4,1/2+x5 10 -x2,x1,1/2+x3,1/2-x5,1/2+x4 11 1/2-x1,1/2+x2,1/2+x3,x5,x4 12 -x1,-x2,1/2+x3,1/2-x4,1/2-x5 13 1/2-x2,1/2-x1,1/2+x3,-x4,x5 14 x2,-x1,1/2+x3,1/2+x5,1/2-x4 15 1/2+x1,1/2-x2,1/2+x3,-x5,-x4 16 1/2+x2,1/2+x1,1/2+x3,x4,-x5 _cell_length_a 8.5353 _cell_length_b 8.5353 _cell_length_c 10.4128 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 758.5865 _cell_formula_units_Z 4 _cell_measurement_reflns_used 20966 _cell_measurement_theta_min 3.16 _cell_measurement_theta_max 36.15 _cell_measurement_temperature 110 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.3020(3) 0.3020(3) 0.00000 2 -0.3020(3) 0.3020(3) 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description irregular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.0913 _exptl_crystal_size_mid 0.0566 _exptl_crystal_size_min 0.0300 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.4354 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 904 _exptl_absorpt_coefficient_mu 11.67 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.314 _exptl_absorpt_correction_T_max 0.520 _exptl_special_details ? _diffrn_ambient_temperature 110 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'O110rd Diffraction CCD' _diffrn_measurement_method 'Rotation method data acquisition using \w scans' _diffrn_detector_area_resol_mean 8.3438 _diffrn_reflns_number 43094 _diffrn_reflns_av_R_equivalents 0.0296 _diffrn_reflns_av_unetI/netI 0.0064 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 36.15 _diffrn_reflns_theta_full 28.61 _diffrn_measured_fraction_theta_max ? #36.15 erroneous value _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_2_max 1 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 3452 _reflns_number_gt 2554 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0173 _refine_ls_R_factor_gt 0.0123 _refine_ls_wR_factor_gt 0.0173 _refine_ls_wR_factor_ref 0.0179 _refine_ls_goodness_of_fit_ref 0.94 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3452 _refine_ls_number_parameters 259 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _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 0.0276 _refine_ls_shift/su_mean 0.0030 _refine_diff_density_max 0.27 _refine_diff_density_min -0.32 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ;The absolute configuration was determined by the refinement of the twin fraction (Flack, 1983) of two domains related by the inversion center in the refinement program Jana2000 (Petricek and Dusek, 2000). ; _refine_ls_abs_structure_Flack 0.932(9) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_R_factor_gt Main 'Main reflections' 434 0.010 Sat1 '1st-order satellites' 1458 0.014 Sat2 '2nd-order satellites' 1560 0.034 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -0.324 2.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ti 0.278 0.446 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Si 0.082 0.070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysalisPro CCD (Oxford diffraction, 2005)' _computing_cell_refinement 'CrysalisPro RED (Oxford diffraction, 2005)' _computing_data_reduction 'CrysalisPro RED (Oxford diffraction, 2005)' _computing_structure_solution 'SIR2002 (Burla et al., 2003)' _computing_structure_refinement '(Jana2000; Petricek, Dusek and Palatinus, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek, Dusek and Palatinus, 2000)' 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 Ba Ba1 0.327017(7) -0.827017(7) 0 0.00593(3) Uani d . 1 . . Ti Ti1 0 0 0.26787(5) 0.00429(13) Uani d . 1 . . Si Si1 0.12809(4) -0.62809(4) 0.25638(7) 0.00478(9) Uani d . 1 . . O O1 0 -0.5 0.3150(2) 0.0108(4) Uani d . 1 . . O O2 0.12591(12) -0.62591(12) 0.10297(15) 0.0063(3) Uani d . 1 . . O O3 0.29256(12) -0.57809(10) 0.32144(11) 0.0109(2) Uani d . 1 . . O O4 0 0 0.1049(2) 0.0100(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 Ba1 0.00617(5) 0.00617(5) 0.00544(7) 0.00286(3) -0.00014(4) 0.00014(4) Ba Ti1 0.00301(13) 0.00301(13) 0.0068(3) 0 0 0 Ti Si1 0.00484(12) 0.00484(12) 0.0047(2) -0.00072(18) 0.00021(17) -0.00021(17) Si O1 0.0112(5) 0.0112(5) 0.0099(9) 0.0053(6) 0 0 O O2 0.0064(4) 0.0064(4) 0.0061(7) -0.0001(5) 0.0008(4) -0.0008(4) O O3 0.0073(4) 0.0139(4) 0.0115(5) -0.0040(3) -0.0012(4) 0.0034(3) O O4 0.0085(6) 0.0085(6) 0.0129(10) 0 0 0 O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.3020 0.3020 0.00000 2 -0.3020 0.3020 0.00000 3 0.0000 0.6040 0.00000 4 -0.6040 0.0000 0.00000 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 Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 Ba1y2 Ba1 y 2 Ba1z2 Ba1 z 2 Ba1x3 Ba1 x 3 Ba1y3 Ba1 y 3 Ba1z3 Ba1 z 3 Ba1x4 Ba1 x 4 Ba1y4 Ba1 y 4 Ba1z4 Ba1 z 4 Ti1x1 Ti1 x 1 Ti1y1 Ti1 y 1 Ti1z1 Ti1 z 1 Ti1x2 Ti1 x 2 Ti1y2 Ti1 y 2 Ti1z2 Ti1 z 2 Ti1x3 Ti1 x 3 Ti1y3 Ti1 y 3 Ti1z3 Ti1 z 3 Ti1x4 Ti1 x 4 Ti1y4 Ti1 y 4 Ti1z4 Ti1 z 4 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 Si1x4 Si1 x 4 Si1y4 Si1 y 4 Si1z4 Si1 z 4 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 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 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 O2x4 O2 x 4 O2y4 O2 y 4 O2z4 O2 z 4 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 O3x4 O3 x 4 O3y4 O3 y 4 O3z4 O3 z 4 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O4x2 O4 x 2 O4y2 O4 y 2 O4z2 O4 z 2 O4x3 O4 x 3 O4y3 O4 y 3 O4z3 O4 z 3 O4x4 O4 x 4 O4y4 O4 y 4 O4z4 O4 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba1x1 0.004593(7) -0.002181(6) Ba1y1 0.004593(7) 0.002181(6) Ba1z1 0 0.004687(8) Ba1x2 0.003944(7) 0.002150(6) Ba1y2 0.003944(7) 0.002150(6) Ba1z2 0 0 Ba1x3 -0.001342(8) 0.002055(7) Ba1y3 -0.000531(10) 0.001679(8) Ba1z3 0.000348(16) -0.000221(15) Ba1x4 0.000531(10) -0.001679(8) Ba1y4 0.001342(8) -0.002055(7) Ba1z4 0.000348(16) -0.000221(15) Ti1x1 0 0.00503(3) Ti1y1 0 0.00622(3) Ti1z1 0.00236(3) 0 Ti1x2 0 -0.00622(3) Ti1y2 0 0.00503(3) Ti1z2 0.00236(3) 0 Ti1x3 0 0.00013(3) Ti1y3 0 0.00022(4) Ti1z3 -0.00172(6) 0 Ti1x4 0 -0.00022(4) Ti1y4 0 0.00013(3) Ti1z4 -0.00172(6) 0 Si1x1 -0.00481(4) -0.00718(3) Si1y1 -0.00481(4) 0.00718(3) Si1z1 0 0.00148(4) Si1x2 -0.00070(3) 0.00235(3) Si1y2 -0.00070(3) 0.00235(3) Si1z2 0 0 Si1x3 -0.00017(4) 0.00017(4) Si1y3 -0.00041(4) -0.00043(4) Si1z3 -0.00095(8) -0.00090(7) Si1x4 0.00041(4) 0.00043(4) Si1y4 0.00017(4) -0.00017(4) Si1z4 -0.00095(8) -0.00090(7) O1x1 0 -0.00807(11) O1y1 0 0.00807(11) O1z1 0 0 O1x2 0 0.01867(14) O1y2 0 0.01867(14) O1z2 0 0 O1x3 0 -0.00020(17) O1y3 0 -0.00307(18) O1z3 0.00008(16) 0 O1x4 0 0.00307(18) O1y4 0 0.00020(17) O1z4 0.00008(16) 0 O2x1 -0.00530(7) -0.00416(7) O2y1 -0.00530(7) 0.00416(7) O2z1 0 0.00150(8) O2x2 -0.00276(7) 0.00077(7) O2y2 -0.00276(7) 0.00077(7) O2z2 0 0 O2x3 -0.00163(12) -0.00031(10) O2y3 0.00030(11) 0.00169(12) O2z3 -0.00098(11) -0.00094(10) O2x4 -0.00030(11) -0.00169(12) O2y4 0.00163(12) 0.00031(10) O2z4 -0.00098(11) -0.00094(10) O3x1 0.00197(8) -0.00824(8) O3y1 -0.01675(9) 0.00324(8) O3z1 -0.00271(6) 0.00166(6) O3x2 0.00557(7) 0.00717(8) O3y2 -0.01522(8) -0.01165(9) O3z2 -0.00296(6) -0.00103(6) O3x3 0.00084(13) -0.00061(11) O3y3 -0.00237(13) 0.00047(11) O3z3 -0.00255(11) -0.00128(11) O3x4 0.00156(11) 0.00101(14) O3y4 -0.00169(12) -0.00184(13) O3z4 -0.00237(12) -0.00196(11) O4x1 0 0.00645(11) O4y1 0 0.00845(12) O4z1 0.00272(9) 0 O4x2 0 -0.00845(12) O4y2 0 0.00645(11) O4z2 0.00272(9) 0 O4x3 0 -0.00198(16) O4y3 0 0.00097(17) O4z3 -0.00165(16) 0 O4x4 0 -0.00097(17) O4y4 0 -0.00198(16) O4z4 -0.00165(16) 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 Ba1U111 Ba1 U11 1 Ba1U221 Ba1 U22 1 Ba1U331 Ba1 U33 1 Ba1U121 Ba1 U12 1 Ba1U131 Ba1 U13 1 Ba1U231 Ba1 U23 1 Ba1U112 Ba1 U11 2 Ba1U222 Ba1 U22 2 Ba1U332 Ba1 U33 2 Ba1U122 Ba1 U12 2 Ba1U132 Ba1 U13 2 Ba1U232 Ba1 U23 2 Ba1U113 Ba1 U11 3 Ba1U223 Ba1 U22 3 Ba1U333 Ba1 U33 3 Ba1U123 Ba1 U12 3 Ba1U133 Ba1 U13 3 Ba1U233 Ba1 U23 3 Ba1U114 Ba1 U11 4 Ba1U224 Ba1 U22 4 Ba1U334 Ba1 U33 4 Ba1U124 Ba1 U12 4 Ba1U134 Ba1 U13 4 Ba1U234 Ba1 U23 4 Ti1U111 Ti1 U11 1 Ti1U221 Ti1 U22 1 Ti1U331 Ti1 U33 1 Ti1U121 Ti1 U12 1 Ti1U131 Ti1 U13 1 Ti1U231 Ti1 U23 1 Ti1U112 Ti1 U11 2 Ti1U222 Ti1 U22 2 Ti1U332 Ti1 U33 2 Ti1U122 Ti1 U12 2 Ti1U132 Ti1 U13 2 Ti1U232 Ti1 U23 2 Ti1U113 Ti1 U11 3 Ti1U223 Ti1 U22 3 Ti1U333 Ti1 U33 3 Ti1U123 Ti1 U12 3 Ti1U133 Ti1 U13 3 Ti1U233 Ti1 U23 3 Ti1U114 Ti1 U11 4 Ti1U224 Ti1 U22 4 Ti1U334 Ti1 U33 4 Ti1U124 Ti1 U12 4 Ti1U134 Ti1 U13 4 Ti1U234 Ti1 U23 4 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 Si1U114 Si1 U11 4 Si1U224 Si1 U22 4 Si1U334 Si1 U33 4 Si1U124 Si1 U12 4 Si1U134 Si1 U13 4 Si1U234 Si1 U23 4 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 O1U114 O1 U11 4 O1U224 O1 U22 4 O1U334 O1 U33 4 O1U124 O1 U12 4 O1U134 O1 U13 4 O1U234 O1 U23 4 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 O2U114 O2 U11 4 O2U224 O2 U22 4 O2U334 O2 U33 4 O2U124 O2 U12 4 O2U134 O2 U13 4 O2U234 O2 U23 4 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 O3U114 O3 U11 4 O3U224 O3 U22 4 O3U334 O3 U33 4 O3U124 O3 U12 4 O3U134 O3 U13 4 O3U234 O3 U23 4 O4U111 O4 U11 1 O4U221 O4 U22 1 O4U331 O4 U33 1 O4U121 O4 U12 1 O4U131 O4 U13 1 O4U231 O4 U23 1 O4U112 O4 U11 2 O4U222 O4 U22 2 O4U332 O4 U33 2 O4U122 O4 U12 2 O4U132 O4 U13 2 O4U232 O4 U23 2 O4U113 O4 U11 3 O4U223 O4 U22 3 O4U333 O4 U33 3 O4U123 O4 U12 3 O4U133 O4 U13 3 O4U233 O4 U23 3 O4U114 O4 U11 4 O4U224 O4 U22 4 O4U334 O4 U33 4 O4U124 O4 U12 4 O4U134 O4 U13 4 O4U234 O4 U23 4 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ba1U111 -0.00032(3) 0.00180(2) Ba1U221 0.00032(3) 0.00180(2) Ba1U331 0 0.0011(2) Ba1U121 0 0.00180(3) Ba1U131 0.00039(10) -0.00025(5) Ba1U231 0.00039(10) 0.00025(5) Ba1U112 -0.00068(3) 0.00006(3) Ba1U222 0.00068(3) -0.00006(3) Ba1U332 0 0 Ba1U122 0 0 Ba1U132 0.00090(9) 0.00000(5) Ba1U232 0.00090(9) 0.00000(5) Ba1U113 0.00013(4) -0.00039(4) Ba1U223 0.00012(3) 0.00019(4) Ba1U333 -0.00002(6) -0.00006(6) Ba1U123 0.00008(3) -0.00008(3) Ba1U133 -0.00024(8) 0.00044(9) Ba1U233 -0.00011(6) 0.00046(8) Ba1U114 0.00012(3) 0.00019(4) Ba1U224 0.00013(4) -0.00039(4) Ba1U334 -0.00002(6) -0.00006(6) Ba1U124 0.00008(3) -0.00008(3) Ba1U134 0.00011(6) -0.00046(8) Ba1U234 0.00024(8) -0.00044(9) Ti1U111 0.00033(13) 0 Ti1U221 -0.00005(14) 0 Ti1U331 -0.00042(19) 0 Ti1U121 -0.00012(10) 0 Ti1U131 0 0.00057(14) Ti1U231 0 0.00060(16) Ti1U112 -0.00005(14) 0 Ti1U222 0.00033(13) 0 Ti1U332 -0.00042(19) 0 Ti1U122 0.00012(10) 0 Ti1U132 0 -0.00060(16) Ti1U232 0 0.00057(14) Ti1U113 0.00052(13) 0 Ti1U223 -0.00017(15) 0 Ti1U333 -0.0002(3) 0 Ti1U123 0.00005(12) 0 Ti1U133 0 0.0005(2) Ti1U233 0 -0.0001(2) Ti1U114 -0.00017(15) 0 Ti1U224 0.00052(13) 0 Ti1U334 -0.0002(3) 0 Ti1U124 -0.00005(12) 0 Ti1U134 0 0.0001(2) Ti1U234 0 0.0005(2) Si1U111 0.00057(17) 0.00020(14) Si1U221 -0.00057(17) 0.00020(14) Si1U331 0 0.00068(17) Si1U121 0 0.00030(18) Si1U131 -0.00010(14) -0.00077(18) Si1U231 -0.00010(14) 0.00077(18) Si1U112 -0.00015(17) -0.00013(17) Si1U222 0.00015(17) 0.00013(17) Si1U332 0 0 Si1U122 0 0 Si1U132 0.00005(10) 0.00035(11) Si1U232 0.00005(10) 0.00035(11) Si1U113 0.00033(15) -0.00019(13) Si1U223 -0.00043(17) 0.00018(17) Si1U333 0.0000(2) 0.0001(2) Si1U123 0.00018(13) -0.00008(14) Si1U133 -0.0001(3) -0.0001(3) Si1U233 -0.0002(3) -0.0005(3) Si1U114 -0.00043(17) 0.00018(17) Si1U224 0.00033(15) -0.00019(13) Si1U334 0.0000(2) 0.0001(2) Si1U124 0.00018(13) -0.00008(14) Si1U134 0.0002(3) 0.0005(3) Si1U234 0.0001(3) 0.0001(3) O1U111 0.0019(6) 0 O1U221 -0.0019(6) 0 O1U331 0 0 O1U121 0 0 O1U131 0 -0.0003(4) O1U231 0 0.0003(4) O1U112 0.0022(6) 0 O1U222 -0.0022(6) 0 O1U332 0 0 O1U122 0 0 O1U132 0 -0.0025(7) O1U232 0 -0.0025(7) O1U113 0.0004(7) 0 O1U223 -0.0009(8) 0 O1U333 0.0011(10) 0 O1U123 -0.0012(7) 0 O1U133 0 -0.0003(6) O1U233 0 -0.0001(7) O1U114 -0.0009(8) 0 O1U224 0.0004(7) 0 O1U334 0.0011(10) 0 O1U124 -0.0012(7) 0 O1U134 0 0.0001(7) O1U234 0 0.0003(6) O2U111 -0.0004(4) -0.0003(3) O2U221 0.0004(4) -0.0003(3) O2U331 0 0.0008(4) O2U121 0 0.0003(3) O2U131 0.0000(3) -0.0009(2) O2U231 0.0000(3) 0.0009(2) O2U112 0.0004(4) 0.0002(4) O2U222 -0.0004(4) -0.0002(4) O2U332 0 0 O2U122 0 0 O2U132 0.0000(3) 0.0007(2) O2U232 0.0000(3) 0.0007(2) O2U113 0.0005(5) -0.0006(4) O2U223 -0.0017(5) 0.0007(5) O2U333 0.0008(7) 0.0004(6) O2U123 0.0004(4) -0.0004(4) O2U133 -0.0006(5) 0.0003(4) O2U233 0.0002(4) -0.0003(5) O2U114 -0.0017(5) 0.0007(5) O2U224 0.0005(5) -0.0006(4) O2U334 0.0008(7) 0.0004(6) O2U124 0.0004(4) -0.0004(4) O2U134 -0.0002(4) 0.0003(5) O2U234 0.0006(5) -0.0003(4) O3U111 0.0010(3) -0.0003(4) O3U221 0.0022(5) -0.0013(4) O3U331 0.0017(4) 0.0005(4) O3U121 -0.0016(3) 0.0009(3) O3U131 -0.0012(3) 0.0000(3) O3U231 0.0030(5) 0.0002(3) O3U112 0.0000(4) -0.0006(4) O3U222 0.0034(5) 0.0003(4) O3U332 0.0025(4) 0.0007(4) O3U122 -0.0016(3) 0.0009(3) O3U132 -0.0017(3) 0.0002(3) O3U232 0.0047(5) 0.0013(4) O3U113 0.0005(4) -0.0008(5) O3U223 0.0024(6) 0.0023(6) O3U333 0.0016(7) -0.0002(7) O3U123 -0.0001(5) -0.0001(5) O3U133 -0.0008(5) -0.0004(4) O3U233 -0.0001(5) 0.0007(4) O3U114 0.0000(6) -0.0004(5) O3U224 0.0011(6) 0.0021(5) O3U334 0.0024(7) 0.0004(7) O3U124 0.0006(4) -0.0009(5) O3U134 -0.0003(5) 0.0006(5) O3U234 0.0008(4) -0.0006(5) O4U111 0.0016(5) 0 O4U221 0.0013(5) 0 O4U331 -0.0001(5) 0 O4U121 -0.0001(4) 0 O4U131 0 0.0014(4) O4U231 0 0.0025(4) O4U112 0.0013(5) 0 O4U222 0.0016(5) 0 O4U332 -0.0001(5) 0 O4U122 0.0001(4) 0 O4U132 0 -0.0025(4) O4U232 0 0.0014(4) O4U113 0.0011(7) 0 O4U223 -0.0007(8) 0 O4U333 0.0008(10) 0 O4U123 -0.0002(6) 0 O4U133 0 -0.0007(7) O4U233 0 0.0001(7) O4U114 -0.0007(8) 0 O4U224 0.0011(7) 0 O4U334 0.0008(10) 0 O4U124 0.0002(6) 0 O4U134 0 -0.0001(7) O4U234 0 -0.0007(7) 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_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ba1 Si1 . 9_554 yes 3.5285(17) 3.4616(17) 3.4960(17) Ba1 O1 . 10_544 yes 2.961(3) 2.733(3) 2.850(3) Ba1 O2 . . yes 2.672(3) 2.642(3) 2.655(3) Ba1 O2 . 2_545 yes 2.843(3) 2.756(3) 2.797(3) Ba1 O2 . 3_545 yes 2.843(3) 2.756(3) 2.799(3) Ba1 O3 . 9_554 yes 3.017(4) 2.729(4) 2.844(4) Ba1 O3 . 10_544 yes 3.503(4) 2.747(4) 3.011(4) Ba1 O3 . 11_544 yes 3.503(4) 2.747(4) 3.007(4) Ba1 O3 . 13_444 yes 3.016(4) 2.729(4) 2.846(4) Ba1 O4 . 1_545 yes 3.553(3) 3.100(3) 3.344(3) Ba1 O4 . 3_545 yes 3.553(3) 3.100(3) 3.345(3) Ti1 Si1 . 1_565 yes 3.3697(14) 3.3502(14) 3.3610(14) Ti1 Si1 . 2_455 yes 3.3697(14) 3.3502(14) 3.3610(14) Ti1 Si1 . 3_555 yes 3.3697(14) 3.3502(14) 3.3610(14) Ti1 Si1 . 4_545 yes 3.3697(14) 3.3502(14) 3.3610(14) Ti1 O3 . 3_555 yes 1.995(4) 1.962(4) 1.979(4) Ti1 O3 . 5_455 yes 1.995(4) 1.962(4) 1.979(4) Ti1 O3 . 7_445 yes 1.995(4) 1.962(4) 1.979(4) Ti1 O3 . 8_545 yes 1.995(4) 1.962(4) 1.979(4) Ti1 O4 . . yes 1.703(6) 1.688(6) 1.696(4) Ti1 O4 . 9_555 yes 3.617(6) 3.405(6) 3.508(4) Si1 Si1 . 4_545 yes 3.0949(18) 3.0924(18) 3.0936(18) Si1 O1 . . yes 1.685(4) 1.655(2) 1.669(3) Si1 O2 . . yes 1.601(3) 1.597(3) 1.598(4) Si1 O2 . 4_545 yes 3.481(4) 3.438(4) 3.460(4) Si1 O3 . . yes 1.638(4) 1.611(4) 1.623(4) Si1 O3 . 5_445 yes 1.638(4) 1.611(4) 1.623(4) O1 O2 . . yes 2.708(4) 2.665(4) 2.686(4) O1 O2 . 9_555 yes 3.448(4) 3.292(4) 3.366(4) O1 O2 . 4_545 yes 2.708(4) 2.665(4) 2.687(4) O1 O2 . 12_545 yes 3.448(4) 3.292(4) 3.369(4) O1 O3 . . yes 2.651(5) 2.564(4) 2.599(5) O1 O3 . 4_545 yes 2.651(5) 2.564(4) 2.599(4) O1 O3 . 5_445 yes 2.651(5) 2.564(4) 2.598(5) O1 O3 . 8_545 yes 2.651(5) 2.564(4) 2.597(4) O2 O2 . 4_545 yes 3.059(5) 3.027(5) 3.042(5) O2 O3 . . yes 2.737(5) 2.699(5) 2.718(5) O2 O3 . 9_554 yes 3.446(5) 3.184(5) 3.290(5) O2 O3 . 5_445 yes 2.737(5) 2.699(5) 2.718(5) O2 O3 . 13_444 yes 3.446(5) 3.184(5) 3.286(5) O2 O4 . 1_545 yes 3.442(4) 3.296(5) 3.372(4) O2 O4 . 3_545 yes 3.442(4) 3.296(5) 3.370(4) O3 O3 . 2_545 yes 2.711(5) 2.644(5) 2.686(5) O3 O3 . 5_445 yes 2.624(5) 2.573(5) 2.603(5) O3 O3 . 6_655 yes 2.711(5) 2.643(5) 2.684(5) O3 O4 . 3_545 yes 2.971(5) 2.915(5) 2.947(5) O3 O4 . 11_545 yes 3.697(5) 3.364(5) 3.516(5)