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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 : 27/02/2015' _journal_date_recd_electronic 2016-11-18 _journal_date_from_coeditor 2017-01-31 _journal_date_accepted 2017-01-31 _journal_date_printers_first 2017-03-31 _journal_date_proofs_out 2017-04-06 _journal_date_proofs_in 2017-04-17 _journal_coeditor_code DQ5021 _journal_paper_doi https://doi.org/10.1107/S2052520617001652 _journal_techeditor_code B170165 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_coden_ASTM ASBSDK _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2017 _journal_volume 73 _journal_issue 03 _journal_page_first 377 _journal_page_last 388 _publ_contact_author_name 'Paul Klar' _publ_contact_author_address ;Departamento de Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo 644 Bilbao 48080 Spain ; _publ_contact_author_email paulbenjamin.klar@ehu.eus _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title 'Ordered vacancy distribution in 2/1 mullite: A superspace model' loop_ _publ_author_name _publ_author_address 'Klar, Paul Benjamin' ;Dpto de Fisica de la Materia Condensada, Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo 644 Bilbao 48080 Spain ; 'de la Pinta, Noelia' ;Dpto de Fisica de la Materia Condensada, Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/ EHU Apdo 644 Bilbao 48080 Spain ; 'Lopez, Gabriel Alejandro' ;Dpto de Fisica Aplicada II, Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo 644 Bilbao 48080 Spain ; 'Etxebarria, Inigo' ;Dpto de Fisica de la Materia Condensada, Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo 644 Bilbao 48080 Spain ; 'Breczweski, Tomasz' ; Dpto de Fisica Aplicada II, Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo 644 Bilbao 48080 Spain ; 'Madariaga, Gotzon' ;Dpto de Fisica de la Materia Condensada, Facultad de Ciencia y Tecnologia Universidad del Pais Vasco UPV/EHU Apdo 644 Bilbao 48080 Spain ; _publ_section_comment ; Different scaling factors were used for main and satellite reflections of the same measurement. Datablock II is a commensurate approximation of the refined superspace model including Al/Si ordering derived from the tetrahedra volumes and based on assumptions that can be found in the publication. ; data_I _database_code_depnum_ccdc_archive 'CCDC 1530425' _chemical_name_common Mullite _chemical_formula_moiety '2.1(Al2 O3), (Si O2)' _chemical_formula_sum 'Al4.847 O9.577 Si1.153' _chemical_formula_weight 316.4 _chemical_compound_source 'Sigma Aldrich' _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 7.5817(6) _cell_length_b 7.6752(7) _cell_length_c 2.8843(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 167.84(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.300100 0.000000 0.500000 _cell_formula_units_Z 1 _cell_measurement_reflns_used 2808 _cell_measurement_theta_min 3.77 _cell_measurement_theta_max 39.54 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 3.1302 _exptl_crystal_F_000 156 _exptl_absorpt_coefficient_mu 1.06 _exptl_crystal_description 'irregularly shaped block' _exptl_crystal_size_max 0.056 _exptl_crystal_size_mid 0.051 _exptl_crystal_size_min 0.034 _exptl_crystal_size_rad 0.029 _exptl_crystal_colour colorless _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'STOE X-Red32' _exptl_absorpt_correction_T_min 0.9650 _exptl_absorpt_correction_T_max 0.9810 _diffrn_ambient_temperature 293 _diffrn_source 'X-ray tube' _diffrn_source_power 0.05 _diffrn_source_voltage 50 _diffrn_source_current 1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device 'four circle diffractometer' _diffrn_measurement_device_type 'STOE Stadi Vari' _diffrn_detector 'DECTRIS Pilatus 100K' _diffrn_detector_area_resol_mean 5.8 _diffrn_measurement_method 'integration technique, STOE X-Area' _diffrn_measurement_specimen_support 'polymer loop' _diffrn_reflns_number 3095 _diffrn_reflns_theta_min 3.77 _diffrn_reflns_theta_max 39.5 _diffrn_reflns_theta_full 25.47 _diffrn_measured_fraction_theta_max 0.54 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_unetI/netI 0.0236 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -4 _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 864 _reflns_number_gt 516 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_gt 0.0886 _refine_ls_R_factor_all 0.0629 _refine_ls_wR_factor_ref 0.1115 _refine_ls_goodness_of_fit_ref 0.98 _refine_ls_goodness_of_fit_gt 1.03 _refine_ls_number_reflns 864 _refine_ls_number_parameters 52 _refine_ls_number_constraints 12 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0049000001I^2^) _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 0.0008 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 1.18 _refine_diff_density_min -1.02 _refine_ls_extinction_method none 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' Si 0.0817 0.0704 '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' _computing_data_collection 'STOE X-Area' _computing_cell_refinement 'STOE X-Area' _computing_data_reduction 'STOE X-Area' _computing_structure_solution superflip _computing_structure_refinement 'Jana 2006' _computing_molecular_graphics VESTA3 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 Al1 Al 0 0 0 Uani 0.00645(18) 2 0.25 d ? Al2 Al 0.1492(2) 0.3407(2) 0.5 Uani 0.00716(16) 4 0.317127 d ? Si2 Si 0.1492(2) 0.3407(2) 0.5 Uani 0.00716(16) 4 0.182873 d ? Al3 Al 0.2629(3) 0.2050(3) 0.5 Uani 0.0068(4) 4 0.5 d ? O1 O 0.35872(15) 0.42222(18) 0.5 Uani 0.0082(6) 4 0.5 d ? O2 O 0.12751(16) 0.21796(17) 0 Uani 0.0132(4) 4 0.5 d ? O3a O 0 0.5 0.5 Uani 0.0195(18) 2 0.25 d ? O3b O 0 0.5 0.5 Uani 0.0195(18) 4 0.5 d ? O4 O 0.4514(9) 0.0492(8) 0.5 Uani 0.0112(14) 4 0.5 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 0.0084(2) 0.0065(2) 0.0044(4) 0.00029(17) 0 0 Al2 Al 0.0065(3) 0.0071(3) 0.0079(2) -0.0014(2) 0 0 Si2 Si 0.0065(3) 0.0071(3) 0.0079(2) -0.0014(2) 0 0 Al3 Al 0.0059(7) 0.0078(8) 0.0066(8) 0.0010(6) 0 0 O1 O 0.0113(8) 0.0073(15) 0.0059(4) -0.0011(9) 0 0 O2 O 0.0164(5) 0.0141(4) 0.0091(9) -0.0069(4) 0 0 O3a O 0.018(3) 0.015(3) 0.025(3) 0.002(2) 0 0 O3b O 0.018(3) 0.015(3) 0.025(3) 0.002(2) 0 0 O4 O 0.012(3) 0.008(3) 0.015(2) 0.0014(18) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Al2 0.04477(7) 0.7883 Si2 0.04477(7) 0.788(2) Al3 0.57888(12) 0.212(2) O3a 0 0.088(2) O3b 0.325(2) 0.138(4) O4 0.6355(3) 0.212(2) 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 Al1x2 Al2 x 1 Al1y2 Al2 y 1 Al1z2 Al2 z 1 Si2x1 Si2 x 1 Si2y1 Si2 y 1 Si2z1 Si2 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 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 -0.020(2) Al1x2 0.0011(8) -0.0041(5) Al1y2 -0.0015(9) -0.0057(6) Al1z2 0 0 Si2x1 0.0011(8) -0.0041(5) Si2y1 -0.0015(9) -0.0057(6) Si2z1 0 0 O1x1 -0.0064(11) -0.0094(11) O1y1 0.0165(10) 0.0099(12) O1z1 0 0 O2x1 0 0 O2y1 0 0 O2z1 -0.025(3) -0.013(3) 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 1.897(6) 1.868(7) 1.930(7) ? Al1 O1 ? 3_5465 1.897(6) 1.868(7) 1.930(7) ? Al1 O1 ? 4_4555 1.897(6) 1.868(7) 1.930(7) ? Al1 O1 ? 4_4565 1.897(6) 1.868(7) 1.930(7) ? Al1 O2 ? ? 1.9332(13) 1.9322(13) 1.9342(13) ? Al1 O2 ? 2_5555 1.9332(13) 1.9322(13) 1.9342(13) ? Al2 O1 ? ? 1.708(10) 1.691(10) 1.732(10) ? Al2 O2 ? ? 1.725(8) 1.680(8) 1.783(8) ? Al2 O2 ? 1_5565 1.725(8) 1.680(8) 1.783(8) ? Al2 O3a ? ? 1.683(6) 1.681(6) 1.684(6) ? Al2 O3b ? ? 1.665(6) 1.657(6) 1.672(6) ? Al2 O3b ? 2_5655 1.653(5) 1.649(5) 1.659(5) ? Al2 O4 ? 3_5565 1.769(9) 1.752(9) 1.786(9) ? Al2 O4 ? 4_4565 1.721(8) 1.713(9) 1.729(9) ? Al3 O1 ? ? 1.729(9) 1.718(9) 1.758(9) ? Al3 O2 ? ? 1.788(7) 1.748(7) 1.825(7) ? Al3 O2 ? 1_5565 1.788(7) 1.748(7) 1.825(7) ? Al3 O4 ? ? 1.864(7) 1.864(7) 1.864(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Al1 O1 3_5455 ? 3_5465 99.4(3) 99.2(3) 99.6(3) ? O1 Al1 O1 3_5455 ? 4_4555 80.7(3) 77.5(4) 84.4(4) ? O1 Al1 O1 3_5455 ? 4_4565 175.5(4) 172.9(4) 180.0(5) ? O1 Al1 O2 3_5455 ? ? 89.5(3) 85.0(3) 94.0(3) ? O1 Al1 O2 3_5455 ? 2_5555 90.5(3) 87.4(3) 93.6(3) ? O1 Al1 O1 3_5465 ? 4_4555 175.5(4) 172.9(4) 180.0(5) ? O1 Al1 O1 3_5465 ? 4_4565 80.7(3) 77.5(4) 84.4(4) ? O1 Al1 O2 3_5465 ? ? 89.4(3) 85.0(3) 94.0(3) ? O1 Al1 O2 3_5465 ? 2_5555 90.6(3) 87.4(3) 93.6(3) ? O1 Al1 O1 4_4555 ? 4_4565 99.4(3) 99.2(3) 99.6(3) ? O1 Al1 O2 4_4555 ? ? 90.6(3) 87.4(3) 93.6(3) ? O1 Al1 O2 4_4555 ? 2_5555 89.4(3) 85.0(3) 94.0(3) ? O1 Al1 O2 4_4565 ? ? 90.5(3) 87.4(3) 93.6(3) ? O1 Al1 O2 4_4565 ? 2_5555 89.5(3) 85.0(3) 94.0(3) ? O2 Al1 O2 ? ? 2_5555 178.6(4) 177.7(5) 180.0(5) ? O1 Al2 O2 ? ? ? 107.4(3) 103.4(3) 110.3(3) ? O1 Al2 O2 ? ? 1_5565 107.4(3) 103.4(3) 110.3(3) ? O1 Al2 O3a ? ? ? 104.5(5) 104.1(4) 105.1(5) ? O1 Al2 O3b ? ? ? 112.3(4) 109.5(4) 115.1(5) ? O1 Al2 O3b ? ? 2_5655 116.2(4) 113.9(4) 118.0(5) ? O1 Al2 O4 ? ? 3_5565 91.8(5) 88.2(5) 96.0(5) ? O1 Al2 O4 ? ? 4_4565 123.8(5) 121.8(5) 126.9(5) ? O2 Al2 O2 ? ? 1_5565 113.0(4) 107.4(4) 118.2(4) ? O2 Al2 O3a ? ? ? 109.6(2) 109.6(3) 109.6(2) ? O2 Al2 O3b ? ? ? 109.6(2) 109.56(18) 109.6(2) ? O2 Al2 O3b ? ? 2_5655 109.42(19) 109.41(19) 109.5(2) ? O2 Al2 O4 ? ? 3_5565 117.4(3) 116.9(3) 117.7(2) ? O2 Al2 O4 ? ? 4_4565 101.4(2) 101.1(2) 101.5(2) ? O2 Al2 O3a 1_5565 ? ? 109.6(2) 109.6(3) 109.6(2) ? O2 Al2 O3b 1_5565 ? ? 109.6(2) 109.56(18) 109.6(2) ? O2 Al2 O3b 1_5565 ? 2_5655 109.42(19) 109.41(19) 109.5(2) ? O2 Al2 O4 1_5565 ? 3_5565 117.4(3) 116.9(3) 117.7(2) ? O2 Al2 O4 1_5565 ? 4_4565 101.4(2) 101.1(2) 101.5(2) ? O1 Al3 O2 ? ? ? 102.54(18) 101.84(18) 102.81(19) ? O1 Al3 O2 ? ? 1_5565 102.54(18) 101.84(18) 102.81(19) ? O1 Al3 O4 ? ? ? 102.2(4) 101.9(4) 103.1(4) ? O2 Al3 O2 ? ? 1_5565 109.6(3) 107.7(3) 111.2(2) ? O2 Al3 O4 ? ? ? 118.44(17) 117.81(16) 119.15(17) ? O2 Al3 O4 1_5565 ? ? 118.44(17) 117.81(16) 119.15(17) ? Al1 O1 Al1 3_5555 ? 3_5565 98.9(4) 95.5(4) 102.7(4) ? Al1 O1 Al2 3_5555 ? ? 129.7(2) 127.5(2) 131.7(2) ? Al1 O1 Al3 3_5555 ? ? 126.3(3) 125.0(3) 126.9(3) ? Al1 O1 Al2 3_5565 ? ? 129.7(2) 127.5(2) 131.7(2) ? Al1 O1 Al3 3_5565 ? ? 126.3(3) 125.0(3) 126.9(3) ? Al1 O2 Al2 ? ? 1_5545 121.0(4) 116.0(4) 126.6(4) ? Al1 O2 Al2 ? ? ? 120.9(4) 116.0(4) 126.6(4) ? Al1 O2 Al3 ? ? 1_5545 104.7(3) 103.1(3) 106.1(3) ? Al1 O2 Al3 ? ? ? 104.7(3) 103.1(3) 106.1(3) ? Al2 O2 Al2 1_5545 ? ? 112.8(2) 112.8(2) 112.9(2) ? Al2 O2 Al3 1_5545 ? ? 131.1(2) 130.2(2) 131.85(19) ? Al2 O2 Al3 ? ? 1_5545 131.1(2) 130.2(2) 131.85(19) ? Al2 O3a Al2 ? ? 2_5655 179.5(3) 179.2(3) 180.0(5) ? Al2 O3b Al2 ? ? 2_5655 177.0(2) 176.6(2) 177.8(3) ? Al2 O4 Al2 3_5465 ? 4_5565 147.5(5) 146.2(5) 148.1(5) ? Al2 O4 Al3 3_5465 ? ? 103.5(4) 102.9(4) 104.3(4) ? Al2 O4 Al3 4_5565 ? ? 109.1(4) 108.9(4) 109.5(4) ? data_II _exptl_crystal_type_of_structure cryst _chemical_name_common '2/1 Mullite' _chemical_formula_moiety '(Al2 O8),(Si0.8 O0.4),(Al0.4 Si0.4 O0.4),(Al2.4 O0.8)' _chemical_formula_sum 'Al4.8 O9.6 Si1.2' _cell_length_a 75.8170(6) _cell_length_b 7.6752(7) _cell_length_c 5.7686(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3356.8(4) _cell_formula_units_Z 10 _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'B b 21 m' _space_group_IT_number 36 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z' 3 '-x, y+1/2, z' 4 'x, y, -z' 5 'x+1/2, y, z+1/2' 6 '-x+1/2, y+1/2, -z+1/2' 7 '-x+1/2, y+1/2, z+1/2' 8 'x+1/2, y, -z+1/2' loop_ _atom_type_symbol Al Si O loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Al11 1.0 0.025000 0.500000 0.245409 Uiso 0.006463 Al Al12 1.0 0.075000 0.000000 0.259987 Uiso 0.006463 Al Al13 1.0 0.125000 0.500000 0.242850 Uiso 0.006463 Al Al14 1.0 0.175000 0.000000 0.248418 Uiso 0.006463 Al Al15 1.0 0.225000 0.500000 0.259009 Uiso 0.006463 Al Al21 1.0 0.010357 0.836560 0.000000 Uiso 0.007123 Al Al22 1.0 0.040259 0.156979 0.000000 Uiso 0.007123 Al Al23 1.0 0.109786 0.841865 0.000000 Uiso 0.007123 Al Al24 1.0 0.139725 0.163262 0.000000 Uiso 0.007123 Al Al25 1.0 0.160411 0.663215 0.000000 Uiso 0.007123 Al Al26 1.0 0.190271 0.343947 0.000000 Uiso 0.007123 Al Al27 1.0 0.259860 0.659408 0.000000 Uiso 0.007123 Al Al28 1.0 0.289826 0.337300 0.000000 Uiso 0.007123 Al Al29 1.0 0.389624 0.339473 0.000000 Uiso 0.007123 Al Al210 1.0 0.460422 0.661683 0.000000 Uiso 0.007123 Al Si21 1.0 0.310434 0.837391 0.000000 Uiso 0.007123 Si Si22 1.0 0.340249 0.155447 0.000000 Uiso 0.007123 Si Si23 1.0 0.359888 0.655400 0.000000 Uiso 0.007123 Si Si24 1.0 0.409956 0.839326 0.000000 Uiso 0.007123 Si Si25 1.0 0.439936 0.161809 0.000000 Uiso 0.007123 Si Si26 1.0 0.490194 0.344778 0.000000 Uiso 0.007123 Si Al31 1.0 0.048714 0.795047 0.000000 Uiso 0.006733 Al Al32 1.0 0.101286 0.204953 0.000000 Uiso 0.006733 Al Al33 1.0 0.198714 0.704953 0.000000 Uiso 0.006733 Al Al34 1.0 0.251286 0.295047 0.000000 Uiso 0.006733 Al O111 1.0 0.010083 0.428592 0.000000 Uiso 0.008203 O O112 1.0 0.038006 0.596214 0.000000 Uiso 0.008203 O O113 1.0 0.488339 0.915842 0.000000 Uiso 0.008203 O O114 1.0 0.459750 0.059352 0.000000 Uiso 0.008203 O O121 1.0 0.060678 0.066846 0.000000 Uiso 0.008203 O O122 1.0 0.089657 0.937509 0.000000 Uiso 0.008203 O O123 1.0 0.438934 0.588720 0.000000 Uiso 0.008203 O O124 1.0 0.411402 0.406925 0.000000 Uiso 0.008203 O O131 1.0 0.111889 0.402985 0.000000 Uiso 0.008203 O O132 1.0 0.139627 0.577329 0.000000 Uiso 0.008203 O O133 1.0 0.390145 0.941449 0.000000 Uiso 0.008203 O O134 1.0 0.361371 0.078237 0.000000 Uiso 0.008203 O O141 1.0 0.159870 0.066112 0.000000 Uiso 0.008203 O O142 1.0 0.188011 0.906391 0.000000 Uiso 0.008203 O O143 1.0 0.338126 0.589454 0.000000 Uiso 0.008203 O O144 1.0 0.309756 0.438043 0.000000 Uiso 0.008203 O O151 1.0 0.211033 0.427728 0.000000 Uiso 0.008203 O O152 1.0 0.239941 0.559633 0.000000 Uiso 0.008203 O O153 1.0 0.289288 0.916706 0.000000 Uiso 0.008203 O O154 1.0 0.261685 0.095933 0.000000 Uiso 0.008203 O O211 1.0 0.012249 0.717963 0.260814 Uiso 0.013163 O O212 1.0 0.037751 0.282037 0.236036 Uiso 0.013163 O O221 1.0 0.062249 0.782037 0.251251 Uiso 0.013163 O O222 1.0 0.087751 0.217963 0.255602 Uiso 0.013163 O O231 1.0 0.112249 0.717963 0.237715 Uiso 0.013163 O O232 1.0 0.137751 0.282037 0.257379 Uiso 0.013163 O O241 1.0 0.162249 0.782037 0.263191 Uiso 0.013163 O O242 1.0 0.187751 0.217963 0.235723 Uiso 0.013163 O O251 1.0 0.212249 0.717963 0.246778 Uiso 0.013163 O O252 1.0 0.237751 0.282037 0.259404 Uiso 0.013163 O O31 1.0 0.325000 0.000000 0.000000 Uiso 0.019453 O O32 1.0 0.375000 0.500000 0.000000 Uiso 0.019453 O O33 1.0 0.425000 0.000000 0.000000 Uiso 0.019453 O O34 1.0 0.475000 0.500000 0.000000 Uiso 0.019453 O O41 1.0 0.029857 0.950792 0.000000 Uiso 0.011233 O O42 1.0 0.120143 0.049208 0.000000 Uiso 0.011233 O O43 1.0 0.179857 0.549208 0.000000 Uiso 0.011233 O O44 1.0 0.270143 0.450792 0.000000 Uiso 0.011233 O 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 Al11 0.00845 0.00652 0.00442 -0.00030 0.00000 0.00000 Al12 0.00845 0.00652 0.00442 0.00030 0.00000 0.00000 Al13 0.00845 0.00652 0.00442 -0.00030 0.00000 0.00000 Al14 0.00845 0.00652 0.00442 0.00030 0.00000 0.00000 Al15 0.00845 0.00652 0.00442 -0.00030 0.00000 0.00000 Al21 0.00641 0.00706 0.00790 0.00139 0.00000 0.00000 Al22 0.00641 0.00706 0.00790 0.00139 0.00000 0.00000 Al23 0.00641 0.00706 0.00790 0.00139 0.00000 0.00000 Al24 0.00641 0.00706 0.00790 0.00139 0.00000 0.00000 Al25 0.00641 0.00706 0.00790 -0.00139 0.00000 0.00000 Al26 0.00641 0.00706 0.00790 -0.00139 0.00000 0.00000 Al27 0.00641 0.00706 0.00790 -0.00139 0.00000 0.00000 Al28 0.00641 0.00706 0.00790 -0.00139 0.00000 0.00000 Al29 0.00641 0.00706 0.00790 -0.00139 0.00000 0.00000 Al210 0.00641 0.00706 0.00790 -0.00139 0.00000 0.00000 Si21 0.00641 0.00706 0.00790 0.00139 0.00000 0.00000 Si22 0.00641 0.00706 0.00790 0.00139 0.00000 0.00000 Si23 0.00641 0.00706 0.00790 -0.00139 0.00000 0.00000 Si24 0.00641 0.00706 0.00790 0.00139 0.00000 0.00000 Si25 0.00641 0.00706 0.00790 0.00139 0.00000 0.00000 Si26 0.00641 0.00706 0.00790 -0.00139 0.00000 0.00000 Al31 0.00582 0.00778 0.00660 0.00097 0.00000 0.00000 Al32 0.00582 0.00778 0.00660 0.00097 0.00000 0.00000 Al33 0.00582 0.00778 0.00660 -0.00097 0.00000 0.00000 Al34 0.00582 0.00778 0.00660 -0.00097 0.00000 0.00000 O111 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O112 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O113 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O114 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O121 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O122 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O123 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O124 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O131 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O132 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O133 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O134 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O141 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O142 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O143 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O144 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O151 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O152 0.01136 0.00730 0.00595 -0.00112 0.00000 0.00000 O153 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O154 0.01136 0.00730 0.00595 0.00112 0.00000 0.00000 O211 0.01631 0.01407 0.00911 0.00693 0.00000 0.00000 O212 0.01631 0.01407 0.00911 0.00693 0.00000 0.00000 O221 0.01631 0.01407 0.00911 -0.00693 0.00000 0.00000 O222 0.01631 0.01407 0.00911 -0.00693 0.00000 0.00000 O231 0.01631 0.01407 0.00911 0.00693 0.00000 0.00000 O232 0.01631 0.01407 0.00911 0.00693 0.00000 0.00000 O241 0.01631 0.01407 0.00911 -0.00693 0.00000 0.00000 O242 0.01631 0.01407 0.00911 -0.00693 0.00000 0.00000 O251 0.01631 0.01407 0.00911 0.00693 0.00000 0.00000 O252 0.01631 0.01407 0.00911 0.00693 0.00000 0.00000 O31 0.01835 0.01503 0.02498 -0.00171 0.00000 0.00000 O32 0.01835 0.01503 0.02498 0.00171 0.00000 0.00000 O33 0.01835 0.01503 0.02498 -0.00171 0.00000 0.00000 O34 0.01835 0.01503 0.02498 0.00171 0.00000 0.00000 O41 0.01165 0.00752 0.01453 0.00144 0.00000 0.00000 O42 0.01165 0.00752 0.01453 0.00144 0.00000 0.00000 O43 0.01165 0.00752 0.01453 -0.00144 0.00000 0.00000 O44 0.01165 0.00752 0.01453 -0.00144 0.00000 0.00000 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 Al11 Al11 ? 4_555 2.9373(3) ? Al11 Al11 ? 4_556 2.8313(3) ? Al12 Al12 ? 4_555 2.9668(3) ? Al12 Al12 ? 4_556 2.8018(3) ? Al13 Al13 ? 4_554 2.7691(3) ? Al13 Al13 ? 4_555 2.9995(3) ? Al13 Al32 ? ? 2.94882(17) ? Al13 Al34 ? ? 2.94882(17) ? Al14 Al14 ? 4_555 2.9882(3) ? Al14 Al14 ? 4_556 2.7804(3) ? Al14 Al31 ? ? 2.94596(17) ? Al14 Al33 ? ? 2.94595(17) ? Al15 Al15 ? 4_555 2.9026(3) ? Al15 Al15 ? 4_556 2.8660(3) ? Al21 Al27 ? ? 2.8850(3) ? Al21 Al27 ? 1_556 2.8850(3) ? Al21 O32 ? ? 1.66179(17) ? Al22 Al29 ? ? 2.8847(3) ? Al22 Al29 ? 1_556 2.8847(3) ? Al22 O34 ? ? 1.65751(17) ? Al23 Al34 ? ? 2.93184(5) ? Al24 Al33 ? ? 2.92163(5) ? Al25 Al31 ? ? 2.93993(5) ? # Al25 O117 ? ? 1.69738(7) ? Al26 Al32 ? ? 2.92552(5) ? Al27 Al32 ? ? 2.8509(5) ? # Al27 O11 ? ? 1.69564(6) ? # Al27 O21 ? ? 1.67672(15) ? # Al27 O21 ? 4_555 1.67672(15) ? Al28 Al31 ? ? 2.8711(5) ? # Al28 O18 ? ? 1.69326(7) ? # Al28 O25 ? ? 1.68669(15) ? # Al28 O25 ? 4_555 1.68669(15) ? Al29 Al34 ? ? 2.8603(5) ? Al29 O111 ? ? 1.69350(6) ? # Al29 O26 ? ? 1.67918(15) ? # Al29 O26 ? 4_555 1.67918(15) ? Al210 Al33 ? ? 2.8438(5) ? # Al210 O210 ? ? 1.67944(15) ? # Al210 O210 ? 4_555 1.67944(15) ? Si23 O33 ? ? 1.66136(16) ? Si24 O34 ? ? 1.65388(16) ? Si25 O32 ? ? 1.65721(16) ? Si26 O33 ? ? 1.66650(17) ? 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 Al11 Al11 Al11 4_555 ? 4_556 180.0(5) ? Al12 Al12 Al12 4_555 ? 4_556 180.0(5) ? Al13 Al13 Al13 4_554 ? 4_555 180.0(5) ? Al13 Al13 Al32 4_554 ? ? 120.5704(16) ? Al13 Al13 Al34 4_554 ? ? 120.5704(16) ? Al13 Al13 Al32 4_555 ? ? 59.4296(16) ? Al13 Al13 Al34 4_555 ? ? 59.4296(16) ? Al32 Al13 Al34 ? ? ? 118.859(3) ? Al14 Al14 Al14 4_555 ? 4_556 180.0(5) ? Al14 Al14 Al31 4_555 ? ? 59.5241(16) ? Al14 Al14 Al33 4_555 ? ? 59.5240(16) ? Al14 Al14 Al31 4_556 ? ? 120.4759(16) ? Al14 Al14 Al33 4_556 ? ? 120.4760(16) ? Al31 Al14 Al33 ? ? ? 119.048(3) ? Al15 Al15 Al15 4_555 ? 4_556 180.0(5) ? Al27 Al21 Al27 ? ? 1_556 177.49736(15) ? Al27 Al21 O32 ? ? ? 90.14655(11) ? Al27 Al21 O32 1_556 ? ? 90.14655(11) ? Al29 Al22 Al29 ? ? 1_556 178.07909(10) ? Al29 Al22 O34 ? ? ? 90.32 ? Al29 Al22 O34 1_556 ? ? 90.32 ? # Al31 Al25 O117 ? ? ? 159.2335(16) ? Al21 Al27 Al21 1_554 ? ? 177.49736(15) ? Al21 Al27 Al32 1_554 ? ? 90.93 ? # Al21 Al27 O11 1_554 ? ? 91.23 ? # Al21 Al27 O21 1_554 ? ? 143.386(3) ? # Al21 Al27 O21 1_554 ? 4_555 34.809(3) ? Al21 Al27 Al32 ? ? ? 90.93 ? # Al21 Al27 O11 ? ? ? 91.23 ? # Al21 Al27 O21 ? ? ? 34.809(3) ? # Al21 Al27 O21 ? ? 4_555 143.386(3) ? # Al32 Al27 O11 ? ? ? 52.9278(8) ? # Al32 Al27 O21 ? ? ? 125.682(3) ? # Al32 Al27 O21 ? ? 4_555 125.682(3) ? # O11 Al27 O21 ? ? ? 109.6995(18) ? # O11 Al27 O21 ? ? 4_555 109.6995(18) ? # O21 Al27 O21 ? ? 4_555 108.595(6) ? # Al31 Al28 O18 ? ? ? 50.0253(10) ? # Al31 Al28 O25 ? ? ? 124.600(3) ? # Al31 Al28 O25 ? ? 4_555 124.600(3) ? # O18 Al28 O25 ? ? ? 110.374(2) ? # O18 Al28 O25 ? ? 4_555 110.374(2) ? # O25 Al28 O25 ? ? 4_555 110.743(5) ? Al22 Al29 Al22 1_554 ? ? 178.07909(10) ? Al22 Al29 Al34 1_554 ? ? 90.56 ? Al22 Al29 O111 1_554 ? ? 90.96 ? # Al22 Al29 O26 1_554 ? ? 144.213(3) ? # Al22 Al29 O26 1_554 ? 4_555 34.729(3) ? Al22 Al29 Al34 ? ? ? 90.56 ? Al22 Al29 O111 ? ? ? 90.96 ? # Al22 Al29 O26 ? ? ? 34.729(3) ? # Al22 Al29 O26 ? ? 4_555 144.213(3) ? Al34 Al29 O111 ? ? ? 51.2909(9) ? # Al34 Al29 O26 ? ? ? 125.228(3) ? # Al34 Al29 O26 ? ? 4_555 125.228(3) ? # O111 Al29 O26 ? ? ? 110.2250(19) ? # O111 Al29 O26 ? ? 4_555 110.2250(19) ? # O26 Al29 O26 ? ? 4_555 109.500(6) ? # Al33 Al210 O210 ? ? ? 125.915(3) ? # Al33 Al210 O210 ? ? 4_555 125.915(3) ? # O210 Al210 O210 ? ? 4_555 108.127(6) ? Al14 Al31 Al14 ? ? 4_555 60.952(3) ? # Al14 Al31 Al25 ? ? ? 127.841(2) ? Al14 Al31 Al28 ? ? ? 68.473(3) ? # Al14 Al31 Al25 4_555 ? ? 127.841(2) ? Al14 Al31 Al28 4_555 ? ? 68.473(3) ? Al25 Al31 Al28 ? ? ? 70.5809(6) ? Al13 Al32 Al13 ? ? 4_555 61.141(3) ? Al13 Al32 Al26 ? ? ? 127.859(2) ? Al13 Al32 Al27 ? ? ? 68.418(3) ? # Al13 Al32 Al26 4_555 ? ? 127.859(2) ? Al13 Al32 Al27 4_555 ? ? 68.418(3) ? Al26 Al32 Al27 ? ? ? 70.7533(6) ? Al14 Al33 Al14 ? ? 4_555 60.952(3) ? Al14 Al33 Al24 ? ? ? 127.870(2) ? Al14 Al33 Al210 ? ? ? 68.408(3) ? Al14 Al33 Al24 4_555 ? ? 127.870(2) ? # Al14 Al33 Al210 4_555 ? ? 68.408(3) ? # Al24 Al33 Al210 ? ? ? 70.6965(6) ? Al13 Al34 Al13 ? ? 4_555 61.141(3) ? Al13 Al34 Al23 ? ? ? 127.849(2) ? Al13 Al34 Al29 ? ? ? 68.441(3) ? Al13 Al34 Al23 4_555 ? ? 127.849(2) ? Al13 Al34 Al29 4_555 ? ? 68.441(3) ? Al23 Al34 Al29 ? ? ? 70.7133(6) ? Al21 O32 Si25 ? ? ? 177.65 ? Si23 O33 Si26 ? ? ? 177.41 ? Al22 O34 Si24 ? ? ? 178.14 ?