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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_global _audit_creation_method 'Jana2006 Version : 21/12/2014' _journal_date_recd_electronic 2015-01-22 _journal_date_from_coeditor 2015-04-17 _journal_date_accepted 2015-04-17 _journal_date_printers_first 2015-04-29 _journal_date_proofs_out 2015-05-13 _journal_date_proofs_in 2015-05-18 _journal_coeditor_code WF5116 _journal_paper_doi http://dx.doi.org/10.1107/S205252061500757X _journal_techeditor_code B150757 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_coden_ASTM ASBSDK _journal_coden_Cambridge 1743 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2015 _journal_volume 71 _journal_issue 03 _journal_page_first 358 _journal_page_last 368 _publ_contact_author_name 'Birkenstock,Johannes' _publ_contact_author_address ;FB5 - Geowissenschaften/ Kristallographie Universit\"at Bremen Klagenfurter Str., Bremen 28359 Germany ; _publ_contact_author_email jbirken@uni-bremen.de _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title 'The modulated average structure of mullite' loop_ _publ_author_name _publ_author_address 'Birkenstock, Johannes' ;FB5 - Geowissenschaften/ Kristallographie Universit"at Bremen Klagenfurter Str., Bremen 28359 Germany ; 'Petricek, Vaclav' ;Department of Structure Analysis Institute of Physics Academy of Sciences of the Czech Republic v.v.i. Na Slovance 2 18221 Praha 8 Czech Republic ; 'Pedersen, Bjoern' ;Heinz Maier-Leibnitz Zentrum (MLZ) Garching Technische Universit" at Muenchen Lichtenbergstr. 1 Garching 85748 Bayern Germany ; 'Schneider, Hartmut' ;FB5 - Geowissenschaften/ Kristallographie Universit"at Bremen Klagenfurter Str., Bremen 28359 Germany ; 'Fischer, Reinhard X.' ;FB5 - Geowissenschaften/ Kristallographie Universit"at Bremen Klagenfurter Str., Bremen 28359 Germany ; data_I _database_code_depnum_ccdc_archive 'CCDC 1060127' _chemical_formula_sum 'Al4.8 O9.6 Si1.2' _chemical_formula_weight 316.8 _chemical_absolute_configuration ? _space_group_crystal_system orthorhombic _space_group_ssg_name Pbam(\a01/2)0ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x3-x4+1/2 3 -x1+1/2,x2+1/2,-x3,-x4+1/2 4 x1+1/2,-x2+1/2,-x3,-x3+x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,-x3+x4+1/2 7 x1+1/2,-x2+1/2,x3,x4+1/2 8 -x1+1/2,x2+1/2,x3,x3-x4 _cell_length_a 7.5911 _cell_length_b 7.6924 _cell_length_c 2.8899 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 168.7522 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.313700 0.000000 0.500000 _cell_formula_units_Z 1 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 3.1174 _exptl_crystal_F_000 156 _exptl_absorpt_coefficient_mu 1.057 _exptl_crystal_description 'stump wedge' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.21 _exptl_crystal_colour colorless _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7414 _exptl_absorpt_correction_T_max 0.8306 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_measurement_method 'integration technique' _diffrn_reflns_number 8049 _diffrn_reflns_theta_min 3.98 _diffrn_reflns_theta_max 36.57 _diffrn_reflns_theta_full 35.56 _diffrn_measured_fraction_theta_max 0.94 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_av_unetI/netI 0.0107 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 1234 _reflns_number_gt 772 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0277 _refine_ls_wR_factor_gt 0.0558 _refine_ls_R_factor_all 0.0461 _refine_ls_wR_factor_ref 0.0572 _refine_ls_goodness_of_fit_ref 3.01 _refine_ls_goodness_of_fit_gt 3.82 _refine_ls_number_reflns 1234 _refine_ls_number_parameters 106 _refine_ls_number_constraints 48 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0320 _refine_ls_shift/su_mean 0.0063 _refine_diff_density_max 0.39 _refine_diff_density_min -0.50 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 2000(200) 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' O 0.0106 0.0060 '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_ _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 Al1 Al 0 0 0 Uani 0.00670(13) 2 1 d ? ? ? Al2 Al 0.14887(5) 0.34028(4) 0.5 Uani 0.00720(13) 4 0.5 d ? ? ? Si2 Si 0.14887(5) 0.34028(4) 0.5 Uani 0.00720(13) 4 0.2963 d ? ? ? Al3 Al 0.2626(2) 0.2055(2) 0.5 Uani 0.0087(4) 4 0.2037 d ? ? ? Si3 Si 0.2626(2) 0.2055(2) 0.5 Uani 0.0087(4) 4 0 d ? ? ? O1 O 0.35820(9) 0.42264(10) 0.5 Uani 0.0132(2) 4 1 d ? ? ? O2 O 0.12772(10) 0.21868(11) 0 Uani 0.0134(2) 4 1 d ? ? ? O3 O 0 0.5 0.5 Uani 0.0198(16) 2 0.3889 d ? ? ? O4 O 0.4523(8) 0.0457(11) 0.5 Uani 0.0119(17) 4 0.2037 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 Al1 Al 0.0079(2) 0.0068(2) 0.0054(2) 0.00073(11) 0 0 Al2 Al 0.0065(2) 0.0081(2) 0.0070(2) -0.00052(10) 0 0 Si2 Si 0.0065(2) 0.0081(2) 0.0070(2) -0.00052(10) 0 0 Al3 Al 0.0088(7) 0.0090(6) 0.0082(6) 0.0015(5) 0 0 Si3 Si 0.0088(7) 0.0090(6) 0.0082(6) 0.0015(5) 0 0 O1 O 0.0141(4) 0.0188(4) 0.0066(3) -0.0079(3) 0 0 O2 O 0.0156(3) 0.0136(4) 0.0109(3) -0.0063(2) 0 0 O3 O 0.007(3) 0.024(4) 0.0283(17) -0.0002(16) 0 0 O4 O 0.005(3) 0.017(4) 0.0138(18) -0.003(2) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute Al2 0.5 Si2 0.2963 Al3 0.2037 Si3 0 O3 0.3889 O4 0.2037 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Al2o1 Al2 1 Si2o1 Si2 1 Al3o1 Al3 1 Si3o1 Si3 1 O3o1 O3 1 O4o1 O4 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Al2o1 0.0254(5) 0.00766(16) Si2o1 0.0254(5) 0.00766(16) Al3o1 -0.0207(6) -0.0144(6) Si3o1 -0.0207(6) -0.0144(6) O3o1 0.0265(5) 0 O4o1 -0.0140(6) -0.0210(6) 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 Al1x1 Al1 x 1 Al1y1 Al1 y 1 Al1z1 Al1 z 1 Al2x1 Al2 x 1 Al2y1 Al2 y 1 Al2z1 Al2 z 1 Si2x1 Si2 x 1 Si2y1 Si2 y 1 S12z1 Si2 z 1 Al3x1 Al3 x 1 Al3y1 Al3 y 1 Al3z1 Al3 z 1 Si3x1 Si3 x 1 Si3y1 Si3 y 1 S13z1 Si3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O2 x 1 O1y2 O2 y 1 O1z2 O2 z 1 O1x3 O3 x 1 O1y3 O3 y 1 O1z3 O3 z 1 O1x4 O4 x 1 O1y4 O4 y 1 O1z4 O4 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Al1x1 0 0 Al1y1 0 0 Al1z1 0 -0.00392(14) Al2x1 0.00041(5) -0.00102(5) Al2y1 -0.00023(5) -0.00112(5) Al2z1 0 0 Si2x1 0.00041(5) -0.00102(5) Si2y1 -0.00023(5) -0.00112(5) S12z1 0 0 Al3x1 0.0008(3) -0.0001(2) Al3y1 0.0005(2) -0.0009(2) Al3z1 0 0 Si3x1 0.0008(3) -0.0001(2) Si3y1 0.0005(2) -0.0009(2) S13z1 0 0 O1x1 -0.00122(11) -0.00169(11) O1y1 0.00270(9) 0.00192(10) O1z1 0 0 O1x2 0 0 O1y2 0 0 O1z2 -0.0056(2) -0.0021(2) O1x3 0 -0.0041(7) O1y3 0 -0.0004(9) O1z3 0 0 O1x4 -0.0018(12) 0.0044(8) O1y4 -0.0080(16) -0.0028(8) O1z4 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 Al1U111 Al1 U11 1 Al1U221 Al1 U22 1 Al1U331 Al1 U33 1 Al1U121 Al1 U12 1 Al1U131 Al1 U13 1 Al1U231 Al1 U23 1 Al2U111 Al2 U11 1 Al2U221 Al2 U22 1 Al2U331 Al2 U33 1 Al2U121 Al2 U12 1 Al2U131 Al2 U13 1 Al2U231 Al2 U23 1 Si2U111 Si2 U11 1 Si2U221 Si2 U22 1 Si2U331 Si2 U33 1 Si2U121 Si2 U12 1 Si2U131 Si2 U13 1 Si2U231 Si2 U23 1 Al3U111 Al3 U11 1 Al3U221 Al3 U22 1 Al3U331 Al3 U33 1 Al3U121 Al3 U12 1 Al3U131 Al3 U13 1 Al3U231 Al3 U23 1 Si3U111 Si3 U11 1 Si3U221 Si3 U22 1 Si3U331 Si3 U33 1 Si3U121 Si3 U12 1 Si3U131 Si3 U13 1 Si3U231 Si3 U23 1 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O4U111 O4 U11 1 O4U221 O4 U22 1 O4U331 O4 U33 1 O4U121 O4 U12 1 O4U131 O4 U13 1 O4U231 O4 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Al1U111 0 0 Al1U221 0 0 Al1U331 0 0 Al1U121 0 0 Al1U131 -0.00010(18) 0 Al1U231 -0.00051(17) 0 Al2U111 -0.0022(2) -0.0002(2) Al2U221 -0.0019(2) 0.0008(2) Al2U331 -0.00133(19) -0.00015(18) Al2U121 -0.00014(18) -0.00030(16) Al2U131 0 0 Al2U231 0 0 Si2U111 -0.0022(2) -0.0002(2) Si2U221 -0.0019(2) 0.0008(2) Si2U331 -0.00133(19) -0.00015(18) Si2U121 -0.00014(18) -0.00030(16) Si2U131 0 0 Si2U231 0 0 Al3U111 0.0099(10) 0.0025(10) Al3U221 0.0082(9) 0.0046(10) Al3U331 0.0092(9) 0.0049(8) Al3U121 0.0011(7) -0.0007(7) Al3U131 0 0 Al3U231 0 0 Si3U111 0.0099(10) 0.0025(10) Si3U221 0.0082(9) 0.0046(10) Si3U331 0.0092(9) 0.0049(8) Si3U121 0.0011(7) -0.0007(7) Si3U131 0 0 Si3U231 0 0 O1U111 -0.0019(5) -0.0009(4) O1U221 -0.0001(4) 0.0003(5) O1U331 0.0003(3) 0.0005(3) O1U121 0.0014(4) 0.0005(4) O1U131 0 0 O1U231 0 0 O2U111 0 0 O2U221 0 0 O2U331 0 0 O2U121 0 0 O2U131 -0.0003(3) -0.0006(3) O2U231 -0.0001(3) 0.0009(3) O3U111 0.010(5) 0 O3U221 -0.016(6) 0 O3U331 0.000(3) 0 O3U121 0.000(3) 0 O3U131 0 0 O3U231 0 0 O4U111 -0.002(4) 0.005(3) O4U221 0.025(5) 0.008(3) O4U331 0.004(3) 0.008(2) O4U121 -0.010(3) -0.0025(19) O4U131 0 0 O4U231 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 Al1 O1 ? 3_5455 1.8977(7) 1.8907(8) 1.9047(8) ? Al1 O1 ? 3_5465 1.8977(7) 1.8907(8) 1.9047(8) ? Al1 O1 ? 4_4555 1.8977(7) 1.8907(8) 1.9047(8) ? Al1 O1 ? 4_4565 1.8977(7) 1.8907(8) 1.9047(8) ? Al1 O2 ? ? 1.9416(8) 1.9415(8) 1.9416(8) ? Al1 O2 ? 2_5555 1.9416(8) 1.9415(8) 1.9416(8) ? Al2 O1 ? ? 1.7109(12) 1.7033(12) 1.7182(12) ? Al2 O2 ? ? 1.7289(8) 1.7186(8) 1.7391(8) ? Al2 O2 ? 1_5565 1.7289(8) 1.7186(8) 1.7391(8) ? Al2 O3 ? ? 1.670(3) 1.650(6) 1.689(6) ? Al2 O4 ? 3_5565 1.757(12) 1.692(15) 1.822(15) ? Al2 O4 ? 4_4565 1.731(11) 1.688(12) 1.774(12) ? Si2 O1 ? ? 1.7109(12) 1.7033(12) 1.7182(12) ? Si2 O2 ? ? 1.7289(8) 1.7186(8) 1.7391(8) ? Si2 O2 ? 1_5565 1.7289(8) 1.7186(8) 1.7391(8) ? Si2 O3 ? ? 1.670(3) 1.650(6) 1.689(6) ? Si2 O4 ? 3_5565 1.757(12) 1.692(15) 1.822(15) ? Si2 O4 ? 4_4565 1.731(11) 1.688(12) 1.774(12) ? Al3 O1 ? ? 1.822(3) 1.806(3) 1.838(3) ? Al3 O2 ? ? 1.7739(16) 1.7611(16) 1.7865(16) ? Al3 O2 ? 1_5565 1.7739(16) 1.7611(16) 1.7865(16) ? Al3 O4 ? ? 1.894(11) 1.847(13) 1.940(13) ? Si3 O1 ? ? 1.812(3) 1.806(3) 1.825(3) ? Si3 O2 ? ? 1.7722(16) 1.7611(16) 1.7862(16) ? Si3 O2 ? 1_5565 1.7722(16) 1.7611(16) 1.7862(16) ? Si3 O4 ? ? 1.865(11) 1.847(13) 1.898(13) ? data_II _chemical_formula_sum 'Al4.78 O9.61 Si1.22' _chemical_formula_weight 317 _chemical_absolute_configuration ? _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P b a m' _space_group_name_Hall '-P -2xab;-2yab;-2z' _space_group_IT_number 55 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x,y,-z 7 x+1/2,-y+1/2,z 8 -x+1/2,y+1/2,z _cell_length_a 7.5757 _cell_length_b 7.6651 _cell_length_c 2.885 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 167.5276 _cell_formula_units_Z 1 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 3.141 _exptl_crystal_F_000 156 _exptl_absorpt_coefficient_mu 0.00044 _exptl_crystal_description 'almost a cube' _exptl_crystal_size_max 4 _exptl_crystal_size_mid 4 _exptl_crystal_size_min 4 _exptl_crystal_colour colorless _exptl_absorpt_correction_T_min 0.997 _exptl_absorpt_correction_T_max 0.998 _diffrn_ambient_temperature 293 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 1.0408 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Eulerian cradle' _diffrn_detector MAR345 _diffrn_reflns_number 1545 _diffrn_reflns_theta_min 5.54 _diffrn_reflns_theta_max 58.54 _diffrn_reflns_theta_full 26.84 _diffrn_measured_fraction_theta_max 0.71 _diffrn_measured_fraction_theta_full 0.97 _diffrn_reflns_av_unetI/netI 0.0265 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 4 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe neutron _reflns_number_total 1534 _reflns_number_gt 1516 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0497 _refine_ls_wR_factor_gt 0.0668 _refine_ls_R_factor_all 0.0504 _refine_ls_wR_factor_ref 0.0671 _refine_ls_goodness_of_fit_ref 2.68 _refine_ls_goodness_of_fit_gt 2.68 _refine_ls_number_reflns 1534 _refine_ls_number_parameters 47 _refine_ls_number_constraints 16 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0004F^2^) _refine_ls_shift/su_max 0.0070 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_max 1.12 _refine_diff_density_min -0.69 _refine_ls_extinction_method 'B-C type 1 Lorentzian anisotropic (Becker & Coppens, 1975)' #loop_ # _refine_ls_extinction_coef # -0.014(5) # -0.026(2) # -0.0078(8) # -0.008(2) # -0.001(1) # -0.0009(7) _refine_special_details ;The anisotropic components of the Type I extinction correction: -0.014(5) -0.026(2) -0.0078(8) -0.008(2) -0.001(1) -0.0009(7) ; loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Al 3.449 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C O 5.803 International_Tables_Vol_C 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 Al1 Al 0 0 0 Uani 0.0045(3) 2 1 d ? ? ? Al2 Al 0.14897(9) 0.34022(13) 0.5 Uani 0.0049(3) 4 0.56(5) d ? ? ? Si2 Si 0.14897(9) 0.34022(13) 0.5 Uani 0.0049(3) 4 0.24(5) d ? ? ? Al3 Al 0.2619(4) 0.2066(4) 0.5 Uani 0.0054(9) 4 0.13(5) d ? ? ? Si3 Si 0.2619(4) 0.2066(4) 0.5 Uani 0.0054(9) 4 0.06(5) d ? ? ? O1 O 0.35845(5) 0.42238(8) 0.5 Uani 0.0111(2) 4 1 d ? ? ? O2 O 0.12734(5) 0.21852(7) 0 Uani 0.0116(2) 4 1 d ? ? ? O3 O 0.5 0 0.5 Uani 0.0194(16) 2 0.42(2) d ? ? ? O4 O 0.4496(11) 0.0518(9) 0.5 Uani 0.0072(9) 4 0.195(8) 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 Al1 Al 0.0056(4) 0.0065(4) 0.0013(5) 0.0011(3) 0 0 Al2 Al 0.0038(4) 0.0081(5) 0.0029(5) -0.0013(2) 0 0 Si2 Si 0.0038(4) 0.0081(5) 0.0029(5) -0.0013(2) 0 0 Al3 Al 0.0016(14) 0.0091(13) 0.0055(19) 0.0014(10) 0 0 Si3 Si 0.0016(14) 0.0091(13) 0.0055(19) 0.0014(10) 0 0 O1 O 0.0116(4) 0.0199(4) 0.0018(4) -0.00831(17) 0 0 O2 O 0.0131(3) 0.0138(4) 0.0078(4) -0.00698(15) 0 0 O3 O 0.018(3) 0.018(4) 0.0224(13) -0.006(3) 0 0 O4 O 0.0094(18) 0.0047(15) 0.0073(12) -0.0002(11) 0 0 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 Al1 O1 ? 3_545 1.8933(3) ? Al1 O1 ? 3_546 1.8933(3) ? Al1 O1 ? 4_455 1.8933(3) ? Al1 O1 ? 4_456 1.8933(3) ? Al1 O4 ? ? 1.9331(5) ? Al1 O4 ? 2_555 1.9331(5) ? Al2 Al3 ? ? 1.334(3) ? Al2 Si3 ? ? 1.334(3) ? Al2 O1 ? ? 1.7078(9) ? Al2 O2 ? 3_556 1.6680(9) ? Al2 O3 ? 3_556 1.790(3) ? Al2 O3 ? 4_456 1.705(3) ? Al2 O4 ? ? 1.7243(6) ? Al2 O4 ? 1_556 1.7243(6) ? Si2 Al3 ? ? 1.334(3) ? Si2 Si3 ? ? 1.334(3) ? Si2 O1 ? ? 1.7078(9) ? Si2 O2 ? 3_556 1.6680(9) ? Si2 O3 ? 3_556 1.790(3) ? Si2 O3 ? 4_456 1.705(3) ? Si2 O4 ? ? 1.7243(6) ? Si2 O4 ? 1_556 1.7243(6) ? Al3 O1 ? ? 1.808(4) ? Al3 O1 ? 3_546 2.362(4) ? Al3 O2 ? ? 2.398(3) ? Al3 O3 ? ? 1.879(4) ? Al3 O4 ? ? 1.7699(17) ? Al3 O4 ? 1_556 1.7699(17) ? Si3 O1 ? ? 1.808(4) ? Si3 O1 ? 3_546 2.362(4) ? Si3 O2 ? ? 2.398(3) ? Si3 O3 ? ? 1.879(4) ? Si3 O4 ? ? 1.7699(17) ? Si3 O4 ? 1_556 1.7699(17) ? O1 O1 ? 2_665 2.4525(7) ? O3 O3 ? 2_655 1.045(4) ?