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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 2.4. # # # # 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 # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2006 Version : 03/03/2009' _journal_date_recd_electronic 2009-05-28 _journal_date_accepted 2009-07-31 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2009 _journal_volume 65 _journal_issue 5 _journal_page_first 575 _journal_paper_doi https://doi.org/10.1107/S0108768109030419 _journal_paper_category FA _journal_coeditor_code SN5084 _publ_contact_author_name 'Michiue, Yuichi' _publ_contact_author_address ;Advanced Materials Laboratory National Institute for Materials Science Namiki 1-1 Tsukuba Ibaraki 305-0044 Japan ; _publ_contact_author_email michiue.yuichi@nims.go.jp _publ_contact_author_fax '+81-29-860-4662' _publ_contact_author_phone '+81-29-860-4662' _publ_section_title ;Eu~3~Si~15-x~Al~1+x~O~x~N~23-x~ (x ≈ 5/3) as a commensurate composite crystal ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Michiue, Yuichi' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Shioi, Kousuke' . ;Corporate R&D Centers SHOWA DENKO K.K. 1-1-1 Ohnodai Midori-ku Chiba 267-0056 Japan ; 'Hirosaki, Naoto' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Takeda, Takashi' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Xie, Rong-Jun' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Sato, Akira' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Onoda, Mitsuko' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Matsushita, Yoshitaka' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; data_3d _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Al2.667 Eu3 N21.333 O1.667 Si13.333' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 1227.8 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21 1' _space_group_name_Hall 'P 2yb' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 14.6970(9) _cell_length_b 9.036(2) _cell_length_c 7.4677(7) _cell_angle_alpha 90 _cell_angle_beta 90.2240(10) _cell_angle_gamma 90 _cell_volume 991.7(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 295 _exptl_crystal_type_of_structure cryst _exptl_crystal_description plate _exptl_crystal_colour pale_yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.1102 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1146 _exptl_absorpt_coefficient_mu 10.369 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)' _exptl_absorpt_correction_T_min 0.0354 _exptl_absorpt_correction_T_max 0.4324 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCDarea-detector' _diffrn_measurement_device ? _diffrn_measurement_method '\w' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 22393 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_unetI/netI 0.0424 _diffrn_reflns_theta_min 1.39 _diffrn_reflns_theta_max 40.4 _diffrn_reflns_theta_full 34.53 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 10994 _reflns_number_gt 10354 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0573 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_gt 0.1134 _refine_ls_wR_factor_ref 0.1148 _refine_ls_goodness_of_fit_ref 2.15 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 10994 _refine_ls_number_parameters 266 _refine_ls_number_restraints 0 _refine_ls_number_constraints 161 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.000004I^2^)' _refine_ls_shift/su_max 0.0204 _refine_ls_shift/su_mean 0.0035 _refine_diff_density_max 5.13 _refine_diff_density_min -3.47 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Eu -0.158 3.668 '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' Al 0.064 0.051 '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' N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' 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 Eu Eu1 0.08342(5) 0.5 0.25328(7) 0.03310(16) Uani d . 1 . . Eu Eu2 0.41856(4) 0.46605(5) 0.26321(6) 0.03438(17) Uani d . 1 . . Eu Eu3 0.74871(5) 0.48118(11) 0.24819(6) 0.02618(8) Uani d . 1 . . Si Si1 0.08997(18) 0.1734(2) 0.5566(3) 0.0121(5) Uani d . 0.8333 . . Si Si2 0.40923(17) 0.1485(2) 0.4895(3) 0.0093(4) Uani d . 0.8333 . . Si Si3a 0.7768(3) 0.1504(4) 0.4897(5) 0.0059(8) Uiso d . 0.439(6) . . Si Si3b 0.7205(3) 0.1675(5) 0.5596(7) 0.0114(10) Uiso d . 0.395(6) . . Si Si4 0.59182(19) 0.2950(2) 0.4426(3) 0.0124(5) Uani d . 0.8333 . . Si Si5 0.90848(19) 0.3230(2) 0.5149(3) 0.0116(4) Uani d . 0.8333 . . Si Si6a 0.2776(3) 0.3220(5) 0.5133(6) 0.0099(9) Uiso d . 0.439(6) . . Si Si6b 0.2222(3) 0.3010(5) 0.4433(6) 0.0071(9) Uiso d . 0.394(6) . . Si Si7 0.10085(17) 0.6257(2) 0.8478(3) 0.0104(4) Uani d . 0.8333 . . Si Si8 0.30079(19) 0.6243(3) 0.8636(3) 0.0119(5) Uani d . 0.8333 . . Si Si9 0.50042(16) 0.6194(2) 0.8653(3) 0.0086(5) Uani d . 0.8333 . . Si Si10 0.69905(16) 0.6218(3) 0.8549(3) 0.0087(4) Uani d . 0.8333 . . Si Si11 0.89925(18) 0.6298(2) 0.8569(3) 0.0098(4) Uani d . 0.8333 . . Si Si12 -0.00006(17) 0.8313(3) 0.1244(3) 0.0088(5) Uani d . 0.8333 . . Si Si13 0.19813(18) 0.8277(3) 0.1308(3) 0.0096(5) Uani d . 0.8333 . . Si Si14 0.39969(18) 0.8210(2) 0.1319(3) 0.0108(4) Uani d . 0.8333 . . Si Si15 0.60138(18) 0.8225(3) 0.1386(3) 0.0118(5) Uani d . 0.8333 . . Si Si16 0.80161(15) 0.8270(3) 0.1270(3) 0.0081(4) Uani d . 0.8333 . . Al Al1 0.08997(18) 0.1734(2) 0.5566(3) 0.0121(5) Uani d . 0.1667 . . Al Al2 0.40923(17) 0.1485(2) 0.4895(3) 0.0093(4) Uani d . 0.1667 . . Al Al3a 0.7768(3) 0.1504(4) 0.4897(5) 0.0059(8) Uiso d . 0.0877(12) . . Al Al3b 0.7205(3) 0.1675(5) 0.5596(7) 0.0114(10) Uiso d . 0.0789(12) . . Al Al4 0.59182(19) 0.2950(2) 0.4426(3) 0.0124(5) Uani d . 0.1667 . . Al Al5 0.90848(19) 0.3230(2) 0.5149(3) 0.0116(4) Uani d . 0.1667 . . Al Al6a 0.2776(3) 0.3220(5) 0.5133(6) 0.0099(9) Uiso d . 0.0878(12) . . Al Al6b 0.2222(3) 0.3010(5) 0.4433(6) 0.0071(9) Uiso d . 0.0788(12) . . Al Al7 0.10085(17) 0.6257(2) 0.8478(3) 0.0104(4) Uani d . 0.1667 . . Al Al8 0.30079(19) 0.6243(3) 0.8636(3) 0.0119(5) Uani d . 0.1667 . . Al Al9 0.50042(16) 0.6194(2) 0.8653(3) 0.0086(5) Uani d . 0.1667 . . Al Al10 0.69905(16) 0.6218(3) 0.8549(3) 0.0087(4) Uani d . 0.1667 . . Al Al11 0.89925(18) 0.6298(2) 0.8569(3) 0.0098(4) Uani d . 0.1667 . . Al Al12 -0.00006(17) 0.8313(3) 0.1244(3) 0.0088(5) Uani d . 0.1667 . . Al Al13 0.19813(18) 0.8277(3) 0.1308(3) 0.0096(5) Uani d . 0.1667 . . Al Al14 0.39969(18) 0.8210(2) 0.1319(3) 0.0108(4) Uani d . 0.1667 . . Al Al15 0.60138(18) 0.8225(3) 0.1386(3) 0.0118(5) Uani d . 0.1667 . . Al Al16 0.80161(15) 0.8270(3) 0.1270(3) 0.0081(4) Uani d . 0.1667 . . N N1 0.0903(4) 0.9889(5) 0.5900(6) 0.0148(8) Uiso d . 0.4444 . . N N2 0.4236(4) 0.9811(7) 0.5901(7) 0.0202(12) Uiso d . 0.4444 . . N N3 0.7596(4) 0.9858(8) 0.5918(7) 0.0201(10) Uiso d . 0.4444 . . N N4 0.1118(4) 0.2301(6) 0.3426(8) 0.0113(9) Uiso d . 1 . . N N5 0.3120(4) 0.1915(6) 0.3591(7) 0.0046(7) Uiso d . 1 . . N N6 0.4980(5) 0.2099(7) 0.3455(10) 0.0158(12) Uiso d . 1 . . N N7 0.6890(5) 0.2132(8) 0.3490(11) 0.0173(13) Uiso d . 1 . . N N8 0.8970(6) 0.1873(8) 0.3637(10) 0.0262(15) Uiso d . 1 . . N N9 -0.0012(4) 0.2710(6) 0.6516(7) 0.0065(8) Uiso d . 1 . . N N10 0.1905(4) 0.2468(6) 0.6571(8) 0.0083(9) Uiso d . 1 . . N N11 0.3836(4) 0.2900(6) 0.6392(8) 0.0111(10) Uiso d . 1 . . N N12 0.6011(5) 0.2411(7) 0.6597(8) 0.0172(11) Uiso d . 1 . . N N13 0.8086(6) 0.2821(10) 0.6446(13) 0.0259(18) Uiso d . 1 . . N N14 0.0996(5) 0.2734(5) 0.9850(7) 0.0143(8) Uiso d . 1 . . N N15 0.2980(4) 0.2530(6) 0.9697(8) 0.0165(10) Uiso d . 1 . . N N16 0.4982(5) 0.2528(6) 0.9712(8) 0.0152(9) Uiso d . 1 . . N N17 0.7043(4) 0.2646(6) 0.9777(8) 0.0148(9) Uiso d . 1 . . N N18 0.8986(4) 0.2602(5) 0.9798(6) 0.0122(8) Uiso d . 1 . . N N19 0.0003(4) 0.0225(6) 0.1155(8) 0.0151(9) Uiso d . 1 . . N N20 0.2008(4) 0.0221(5) 0.1078(7) 0.0113(8) Uiso d . 1 . . N N21 0.4011(5) 0.0151(5) 0.1204(6) 0.0143(8) Uiso d . 1 . . N N22 0.6014(4) 0.0159(5) 0.0967(6) 0.0129(8) Uiso d . 1 . . N N23 0.7980(4) 0.0189(5) 0.1222(7) 0.0111(8) Uiso d . 1 . . O O1 0.0903(4) 0.9889(5) 0.5900(6) 0.0148(8) Uiso d . 0.5556 . . O O2 0.4236(4) 0.9811(7) 0.5901(7) 0.0202(12) Uiso d . 0.5556 . . O O3 0.7596(4) 0.9858(8) 0.5918(7) 0.0201(10) Uiso d . 0.5556 . . 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 Eu1 0.0618(4) 0.0177(2) 0.01984(18) 0.0007(2) 0.0084(4) -0.00048(16) Eu Eu2 0.0549(3) 0.01547(18) 0.0326(3) 0.0079(2) -0.0228(3) -0.00263(19) Eu Eu3 0.03942(19) 0.02678(12) 0.01233(11) -0.01618(13) -0.0003(3) -0.0052(2) Eu Si1 0.0157(10) 0.0104(7) 0.0100(7) 0.0115(8) -0.0038(9) -0.0012(5) Si Si2 0.0102(8) 0.0092(6) 0.0085(6) 0.0016(8) 0.0024(9) 0.0003(5) Si Si4 0.0164(10) 0.0115(7) 0.0094(7) 0.0039(8) -0.0059(10) -0.0007(5) Si Si5 0.0189(10) 0.0091(6) 0.0069(6) 0.0027(9) 0.0016(10) 0.0004(5) Si Si7 0.0102(9) 0.0112(7) 0.0098(7) -0.0011(7) 0.0026(8) 0.0010(5) Si Si8 0.0174(10) 0.0114(8) 0.0069(9) -0.0015(8) -0.0007(8) 0.0023(6) Si Si9 0.0069(8) 0.0092(7) 0.0096(9) -0.0005(7) 0.0013(8) 0.0013(6) Si Si10 0.0071(8) 0.0128(8) 0.0062(8) -0.0013(7) 0.0005(7) 0.0001(6) Si Si11 0.0101(8) 0.0108(7) 0.0087(7) -0.0043(7) 0.0040(8) -0.0008(5) Si Si12 0.0099(8) 0.0101(7) 0.0063(8) 0.0006(7) 0.0025(8) 0.0004(6) Si Si13 0.0128(9) 0.0081(7) 0.0079(8) 0.0018(7) 0.0048(8) 0.0009(6) Si Si14 0.0146(9) 0.0096(6) 0.0082(7) -0.0027(8) 0.0040(9) 0.0008(5) Si Si15 0.0117(9) 0.0129(7) 0.0109(7) 0.0037(8) 0.0012(8) 0.0017(5) Si Si16 0.0017(7) 0.0139(8) 0.0088(9) 0.0024(7) 0.0005(7) -0.0017(6) Si Al1 0.0157(10) 0.0104(7) 0.0100(7) 0.0115(8) -0.0038(9) -0.0012(5) Al Al2 0.0102(8) 0.0092(6) 0.0085(6) 0.0016(8) 0.0024(9) 0.0003(5) Al Al4 0.0164(10) 0.0115(7) 0.0094(7) 0.0039(8) -0.0059(10) -0.0007(5) Al Al5 0.0189(10) 0.0091(6) 0.0069(6) 0.0027(9) 0.0016(10) 0.0004(5) Al Al7 0.0102(9) 0.0112(7) 0.0098(7) -0.0011(7) 0.0026(8) 0.0010(5) Al Al8 0.0174(10) 0.0114(8) 0.0069(9) -0.0015(8) -0.0007(8) 0.0023(6) Al Al9 0.0069(8) 0.0092(7) 0.0096(9) -0.0005(7) 0.0013(8) 0.0013(6) Al Al10 0.0071(8) 0.0128(8) 0.0062(8) -0.0013(7) 0.0005(7) 0.0001(6) Al Al11 0.0101(8) 0.0108(7) 0.0087(7) -0.0043(7) 0.0040(8) -0.0008(5) Al Al12 0.0099(8) 0.0101(7) 0.0063(8) 0.0006(7) 0.0025(8) 0.0004(6) Al Al13 0.0128(9) 0.0081(7) 0.0079(8) 0.0018(7) 0.0048(8) 0.0009(6) Al Al14 0.0146(9) 0.0096(6) 0.0082(7) -0.0027(8) 0.0040(9) 0.0008(5) Al Al15 0.0117(9) 0.0129(7) 0.0109(7) 0.0037(8) 0.0012(8) 0.0017(5) Al Al16 0.0017(7) 0.0139(8) 0.0088(9) 0.0024(7) 0.0005(7) -0.0017(6) Al 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 Eu1 N1 . 2_546 2.811(6) yes Eu1 N3 . 2_646 2.584(6) yes Eu1 N4 . . 2.563(6) yes Eu1 N9 . 2_556 2.821(6) yes Eu1 N13 . 2_656 3.098(9) yes Eu1 N14 . 1_554 2.874(5) yes Eu1 N18 . 2_656 2.937(5) yes Eu1 N19 . 2_555 3.023(6) yes Eu1 O1 . 2_546 2.811(6) yes Eu1 O3 . 2_646 2.584(6) yes Eu2 N2 . 2_646 2.568(6) yes Eu2 N3 . 2_646 2.839(6) yes Eu2 N5 . . 3.020(5) yes Eu2 N6 . . 2.664(7) yes Eu2 N11 . . 3.268(6) yes Eu2 N12 . 2_656 2.568(6) yes Eu2 N16 . 1_554 3.137(6) yes Eu2 N22 . 2_655 2.741(5) yes Eu2 O2 . 2_646 2.568(6) yes Eu2 O3 . 2_646 2.839(6) yes Eu3 N1 . 2_646 2.657(6) yes Eu3 N2 . 2_646 2.806(6) yes Eu3 N7 . . 2.683(7) yes Eu3 N10 . 2_656 2.657(6) yes Eu3 N15 . 2_656 3.025(6) yes Eu3 N17 . 1_554 2.887(6) yes Eu3 N20 . 2_655 2.785(5) yes Eu3 O1 . 2_646 2.657(6) yes Eu3 O2 . 2_646 2.806(6) yes Si1 N1 . 1_545 1.686(5) yes Si1 N4 . . 1.709(6) yes Si1 N9 . . 1.756(6) yes Si1 N10 . . 1.783(6) yes Si1 O1 . 1_545 1.686(5) yes Si2 N2 . 1_545 1.702(6) yes Si2 N5 . . 1.769(6) yes Si2 N6 . . 1.783(8) yes Si2 N11 . . 1.740(6) yes Si2 O2 . 1_545 1.702(6) yes Si3a N3 . 1_545 1.691(8) yes Si3a N7 . . 1.755(9) yes Si3a N8 . . 2.033(9) yes Si3a N13 . . 1.723(10) yes Si3a O3 . 1_545 1.691(8) yes Si3b N3 . 1_545 1.756(9) yes Si3b N7 . . 1.689(10) yes Si3b N12 . . 2.023(9) yes Si3b N13 . . 1.774(10) yes Si3b O3 . 1_545 1.756(9) yes Si4 N2 . 2_646 1.715(7) yes Si4 N6 . . 1.735(8) yes Si4 N7 . . 1.756(8) yes Si4 N12 . . 1.698(6) yes Si4 O2 . 2_646 1.715(7) yes Si5 N1 . 2_646 1.692(5) yes Si5 N8 . . 1.675(8) yes Si5 N9 . 1_655 1.736(6) yes Si5 N13 . . 1.800(10) yes Si5 O1 . 2_646 1.692(5) yes Si6a N3 . 2_646 1.761(8) yes Si6a N5 . . 1.725(7) yes Si6a N10 . . 1.806(7) yes Si6a N11 . . 1.840(7) yes Si6a O3 . 2_646 1.761(8) yes Si6b N3 . 2_646 1.711(9) yes Si6b N4 . . 1.897(7) yes Si6b N5 . . 1.768(7) yes Si6b N10 . . 1.735(8) yes Si6b O3 . 2_646 1.711(9) yes Si7 N8 . 2_656 1.675(8) yes Si7 N18 . 2_657 1.770(5) yes Si7 N19 . 2_556 1.777(6) yes Si7 N23 . 2_656 1.786(6) yes Si8 N7 . 2_656 1.786(8) yes Si8 N17 . 2_657 1.737(6) yes Si8 N22 . 2_656 1.763(6) yes Si8 N23 . 2_656 1.739(6) yes Si9 N6 . 2_656 1.774(7) yes Si9 N16 . 2_657 1.716(6) yes Si9 N21 . 2_656 1.730(7) yes Si9 N22 . 2_656 1.789(6) yes Si10 N5 . 2_656 1.725(6) yes Si10 N15 . 2_657 1.767(6) yes Si10 N20 . 2_656 1.747(6) yes Si10 N21 . 2_656 1.770(7) yes Si11 N4 . 2_656 1.751(6) yes Si11 N14 . 2_657 1.755(5) yes Si11 N19 . 2_656 1.778(6) yes Si11 N20 . 2_656 1.783(6) yes Si12 N9 . 2_556 1.760(6) yes Si12 N14 . 2_556 1.753(7) yes Si12 N18 . 2_656 1.803(6) yes Si12 N19 . 1_565 1.729(6) yes Si13 N13 . 2_656 1.731(10) yes Si13 N17 . 2_656 1.746(7) yes Si13 N18 . 2_656 1.751(6) yes Si13 N20 . 1_565 1.766(5) yes Si14 N12 . 2_656 1.716(6) yes Si14 N16 . 2_656 1.799(7) yes Si14 N17 . 2_656 1.804(7) yes Si14 N21 . 1_565 1.756(5) yes Si15 N11 . 2_656 1.699(6) yes Si15 N15 . 2_656 1.801(7) yes Si15 N16 . 2_656 1.789(7) yes Si15 N22 . 1_565 1.775(5) yes Si16 N10 . 2_656 1.771(6) yes Si16 N14 . 2_656 1.746(7) yes Si16 N15 . 2_656 1.762(7) yes Si16 N23 . 1_565 1.735(5) yes 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 N1 Eu1 N3 2_546 . 2_646 128.52(15) no data_4d _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Al1.778 Eu2 N14.222 O1.111 Si8.889' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 818.5 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_ssg_name 'Pm21n(\a00)000' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2+x1,1/2+x2,-x3,x4 3 1/2-x1,x2,x3,-x4 4 -x1,1/2+x2,-x3,-x4 _cell_length_a 4.8990(3) _cell_length_b 9.036(2) _cell_length_c 7.4677(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 330.58(8) _cell_formula_units_Z 1 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_modulation_dimension 1 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 1.66667 0.00000 0.00000 _exptl_crystal_type_of_structure comp _exptl_crystal_description plate _exptl_crystal_colour pale_yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.1102 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 382 _exptl_absorpt_coefficient_mu 10.369 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)' _exptl_absorpt_correction_T_min 0.0354 _exptl_absorpt_correction_T_max 0.4324 _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCDarea-detector' _diffrn_measurement_method '\w' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 22393 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_unetI/netI 0.0424 _diffrn_reflns_theta_min 1.39 _diffrn_reflns_theta_max 40.40 _diffrn_reflns_theta_full 34.53 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 5 _diffrn_reflns_limit_index_m_1_min -5 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 10994 _reflns_number_gt 10354 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0587 _refine_ls_R_factor_gt 0.0549 _refine_ls_wR_factor_gt 0.1176 _refine_ls_wR_factor_ref 0.1190 _refine_ls_goodness_of_fit_ref 2.23 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 10994 _refine_ls_number_parameters 248 _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^(I)+0.000004I^2^)' _refine_ls_shift/su_max 0.0418 _refine_ls_shift/su_mean 0.0052 _refine_diff_density_max 4.59 _refine_diff_density_min -4.18 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Eu -0.158 3.668 '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' Al 0.064 0.051 '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' N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_subsystem_code _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 Eu Eu11 1 0.25 0.5 0.25486(3) 0.03111(7) Uani d . 1 . . Si Si11a 1 0.25 0.1662(3) 0.4901(3) 0.0113(5) Uani d . 0.8333 . . Si Si11b 1 0.25 0.1911(3) 0.5558(3) 0.0138(5) Uani d . 0.8333 . . Si Si11c 1 0.1678(8) 0.1674(4) 0.4895(5) 0.0009(7) Uiso d . 0.441(6) . . Si Si11d 1 0.3348(11) 0.1845(5) 0.5596(7) 0.0053(10) Uiso d . 0.392(6) . . Si Si12a 1 0.75 0.3404(2) 0.5149(3) 0.0110(4) Uani d . 0.8333 . . Si Si12b 1 0.75 0.3126(2) 0.4419(3) 0.0115(5) Uani d . 0.8333 . . Si Si12c 1 0.8293(9) 0.3387(5) 0.5134(6) 0.0105(9) Uiso d . 0.442(6) . . Si Si12d 1 0.6644(10) 0.3182(5) 0.4443(6) 0.0070(9) Uiso d . 0.391(6) . . Al Al11a 1 0.25 0.166167 0.490075 0.0113(5) Uani d . 0.1667 . . Al Al11b 1 0.25 0.19115 0.555797 0.0138(5) Uani d . 0.1667 . . Al Al11c 1 0.167833 0.167406 0.489479 0.0009(7) Uiso d . 0.0882(13) . . Al Al11d 1 0.3348 0.184457 0.559631 0.0053(10) Uiso d . 0.0785(13) . . Al Al12a 1 0.75 0.340416 0.514937 0.0110(4) Uani d . 0.1667 . . Al Al12b 1 0.75 0.312581 0.441946 0.0115(5) Uani d . 0.1667 . . Al Al12c 1 0.829298 0.338669 0.513421 0.0105(9) Uiso d . 0.0884(12) . . Al Al12d 1 0.664376 0.318156 0.444298 0.0070(9) Uiso d . 0.0783(12) . . N N11 1 0.25 0.0019(5) 0.5905(3) 0.0189(5) Uiso d . 0.4444 . . O O11 1 0.25 0.001894 0.590478 0.0189(5) Uiso d . 0.5556 . . Si Si21 2 0.5 0.64182(10) 0.85767(9) 0.00978(16) Uani d . 0.8333 . . Si Si22 2 0 0.84351(10) 0.13046(9) 0.00973(16) Uani d . 0.8333 . . Al Al21 2 0.5 0.641818 0.857673 0.00978(16) Uani d . 0.1667 . . Al Al22 2 0 0.843511 0.130462 0.00973(16) Uani d . 0.1667 . . N N21 2 0.5 0.2237(3) 0.3520(3) 0.0152(5) Uiso d . 1 . . N N22 2 0 0.2837(3) 0.6502(3) 0.0122(4) Uiso d . 1 . . N N23 2 0.5 0.2781(2) 0.9769(3) 0.0144(3) Uiso d . 1 . . N N24 2 0 0.0365(2) 0.1125(3) 0.0128(3) Uiso 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 Eu11 0.05212(17) 0.01990(7) 0.02132(11) 0 0 -0.00303(9) Eu Si11a 0.0078(9) 0.0138(8) 0.0124(8) 0 0 0.0007(6) Si Si11b 0.0161(11) 0.0132(8) 0.0121(8) 0 0 -0.0003(6) Si Si12a 0.0181(10) 0.0081(6) 0.0070(6) 0 0 0.0000(5) Si Si12b 0.0141(10) 0.0112(7) 0.0092(7) 0 0 -0.0008(5) Si Al11a 0.0078(9) 0.0138(8) 0.0124(8) 0 0 0.0007(6) Al Al11b 0.0161(11) 0.0132(8) 0.0121(8) 0 0 -0.0003(6) Al Al12a 0.0181(10) 0.0081(6) 0.0070(6) 0 0 0.0000(5) Al Al12b 0.0141(10) 0.0112(7) 0.0092(7) 0 0 -0.0008(5) Al Si21 0.0104(3) 0.0109(2) 0.0080(3) 0 0 0.00067(19) Si Si22 0.0097(3) 0.0113(2) 0.0082(3) 0 0 0.00031(19) Si Al21 0.0104(3) 0.0109(2) 0.0080(3) 0 0 0.00067(19) Al Al22 0.0097(3) 0.0113(2) 0.0082(3) 0 0 0.00031(19) Al loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 1.66667 0.00000 2 3.33333 0.00000 3 5.00000 0.00000 4 6.66667 0.00000 5 8.33333 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 Eu11x1 Eu11 x 1 Eu11y1 Eu11 y 1 Eu11z1 Eu11 z 1 Eu11x2 Eu11 x 2 Eu11y2 Eu11 y 2 Eu11z2 Eu11 z 2 Eu11x3 Eu11 x 3 Eu11y3 Eu11 y 3 Eu11z3 Eu11 z 3 Si11ax1 Si11a x 1 Si11ay1 Si11a y 1 Si11az1 Si11a z 1 Si11bx1 Si11b x 1 Si11by1 Si11b y 1 Si11bz1 Si11b z 1 Si12ax1 Si12a x 1 Si12ay1 Si12a y 1 Si12az1 Si12a z 1 Si12bx1 Si12b x 1 Si12by1 Si12b y 1 Si12bz1 Si12b z 1 Al11ax1 Al11a x 1 Al11ay1 Al11a y 1 Al11az1 Al11a z 1 Al11bx1 Al11b x 1 Al11by1 Al11b y 1 Al11bz1 Al11b z 1 Al12ax1 Al12a x 1 Al12ay1 Al12a y 1 Al12az1 Al12a z 1 Al12bx1 Al12b x 1 Al12by1 Al12b y 1 Al12bz1 Al12b z 1 N11x1 N11 x 1 N11y1 N11 y 1 N11z1 N11 z 1 N11x2 N11 x 2 N11y2 N11 y 2 N11z2 N11 z 2 N11x3 N11 x 3 N11y3 N11 y 3 N11z3 N11 z 3 O11x1 O11 x 1 O11y1 O11 y 1 O11z1 O11 z 1 O11x2 O11 x 2 O11y2 O11 y 2 O11z2 O11 z 2 O11x3 O11 x 3 O11y3 O11 y 3 O11z3 O11 z 3 Si21x1 Si21 x 1 Si21y1 Si21 y 1 Si21z1 Si21 z 1 Si21x2 Si21 x 2 Si21y2 Si21 y 2 Si21z2 Si21 z 2 Si21x3 Si21 x 3 Si21y3 Si21 y 3 Si21z3 Si21 z 3 Si21x4 Si21 x 4 Si21y4 Si21 y 4 Si21z4 Si21 z 4 Si21x5 Si21 x 5 Si21y5 Si21 y 5 Si21z5 Si21 z 5 Si22x1 Si22 x 1 Si22y1 Si22 y 1 Si22z1 Si22 z 1 Si22x2 Si22 x 2 Si22y2 Si22 y 2 Si22z2 Si22 z 2 Si22x3 Si22 x 3 Si22y3 Si22 y 3 Si22z3 Si22 z 3 Si22x4 Si22 x 4 Si22y4 Si22 y 4 Si22z4 Si22 z 4 Si22x5 Si22 x 5 Si22y5 Si22 y 5 Si22z5 Si22 z 5 Al21x1 Al21 x 1 Al21y1 Al21 y 1 Al21z1 Al21 z 1 Al21x2 Al21 x 2 Al21y2 Al21 y 2 Al21z2 Al21 z 2 Al21x3 Al21 x 3 Al21y3 Al21 y 3 Al21z3 Al21 z 3 Al21x4 Al21 x 4 Al21y4 Al21 y 4 Al21z4 Al21 z 4 Al21x5 Al21 x 5 Al21y5 Al21 y 5 Al21z5 Al21 z 5 Al22x1 Al22 x 1 Al22y1 Al22 y 1 Al22z1 Al22 z 1 Al22x2 Al22 x 2 Al22y2 Al22 y 2 Al22z2 Al22 z 2 Al22x3 Al22 x 3 Al22y3 Al22 y 3 Al22z3 Al22 z 3 Al22x4 Al22 x 4 Al22y4 Al22 y 4 Al22z4 Al22 z 4 Al22x5 Al22 x 5 Al22y5 Al22 y 5 Al22z5 Al22 z 5 N21x1 N21 x 1 N21y1 N21 y 1 N21z1 N21 z 1 N21x2 N21 x 2 N21y2 N21 y 2 N21z2 N21 z 2 N21x3 N21 x 3 N21y3 N21 y 3 N21z3 N21 z 3 N21x4 N21 x 4 N21y4 N21 y 4 N21z4 N21 z 4 N21x5 N21 x 5 N21y5 N21 y 5 N21z5 N21 z 5 N22x1 N22 x 1 N22y1 N22 y 1 N22z1 N22 z 1 N22x2 N22 x 2 N22y2 N22 y 2 N22z2 N22 z 2 N22x3 N22 x 3 N22y3 N22 y 3 N22z3 N22 z 3 N22x4 N22 x 4 N22y4 N22 y 4 N22z4 N22 z 4 N22x5 N22 x 5 N22y5 N22 y 5 N22z5 N22 z 5 N23x1 N23 x 1 N23y1 N23 y 1 N23z1 N23 z 1 N23x2 N23 x 2 N23y2 N23 y 2 N23z2 N23 z 2 N23x3 N23 x 3 N23y3 N23 y 3 N23z3 N23 z 3 N23x4 N23 x 4 N23y4 N23 y 4 N23z4 N23 z 4 N23x5 N23 x 5 N23y5 N23 y 5 N23z5 N23 z 5 N24x1 N24 x 1 N24y1 N24 y 1 N24z1 N24 z 1 N24x2 N24 x 2 N24y2 N24 y 2 N24z2 N24 z 2 N24x3 N24 x 3 N24y3 N24 y 3 N24z3 N24 z 3 N24x4 N24 x 4 N24y4 N24 y 4 N24z4 N24 z 4 N24x5 N24 x 5 N24y5 N24 y 5 N24z5 N24 z 5 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Eu11x1 0 0.00492(12) Eu11y1 -0.01960(3) 0 Eu11z1 0.00569(6) 0 Eu11x2 0 0.00282(9) Eu11y2 0.00154(7) 0 Eu11z2 0.00675(6) 0 Eu11x3 0 0.00082(10) Eu11y3 0 0 Eu11z3 0 0 Si11ax1 0 -0.0345(10) Si11ay1 0 0 Si11az1 0 0 Si11bx1 0 0.0330(12) Si11by1 0 0 Si11bz1 0 0 Si12ax1 0 0.0521(11) Si12ay1 0 0 Si12az1 0 0 Si12bx1 0 -0.0516(12) Si12by1 0 0 Si12bz1 0 0 Al11ax1 0 -0.0345(10) Al11ay1 0 0 Al11az1 0 0 Al11bx1 0 0.0330(12) Al11by1 0 0 Al11bz1 0 0 Al12ax1 0 0.0521(11) Al12ay1 0 0 Al12az1 0 0 Al12bx1 0 -0.0516(12) Al12by1 0 0 Al12bz1 0 0 N11x1 0 -0.0067(11) N11y1 -0.0050(3) 0 N11z1 -0.0004(6) 0 N11x2 0 -0.0016(9) N11y2 -0.0016(6) 0 N11z2 -0.0013(6) 0 N11x3 0 0.0223(9) N11y3 0 0 N11z3 0 0 O11x1 0 -0.0067(11) O11y1 -0.0050(3) 0 O11z1 -0.0004(6) 0 O11x2 0 -0.0016(9) O11y2 -0.0016(6) 0 O11z2 -0.0013(6) 0 O11x3 0 0.0223(9) O11y3 0 0 O11z3 0 0 Si21x1 -0.0018(5) 0 Si21y1 0 -0.00221(15) Si21z1 0 -0.00549(14) Si21x2 0 -0.0065(5) Si21y2 -0.00428(14) 0 Si21z2 0.00710(17) 0 Si21x3 0.0015(5) 0 Si21y3 0 -0.00008(17) Si21z3 0 -0.0012(2) Si21x4 0 0.0029(6) Si21y4 0.00055(19) 0 Si21z4 -0.0002(3) 0 Si21x5 0.0004(5) 0 Si21y5 0 0 Si21z5 0 0 Si22x1 0.0007(5) 0 Si22y1 0 -0.00084(15) Si22z1 0 -0.00336(15) Si22x2 0 -0.0072(5) Si22y2 0.00506(16) 0 Si22z2 -0.00589(18) 0 Si22x3 -0.0006(6) 0 Si22y3 0 0.00019(18) Si22z3 0 -0.0001(2) Si22x4 0 -0.0031(5) Si22y4 0.00090(19) 0 Si22z4 -0.0013(3) 0 Si22x5 0.0005(5) 0 Si22y5 0 0 Si22z5 0 0 Al21x1 -0.0018(5) 0 Al21y1 0 -0.00221(15) Al21z1 0 -0.00549(14) Al21x2 0 -0.0065(5) Al21y2 -0.00428(14) 0 Al21z2 0.00710(17) 0 Al21x3 0.0015(5) 0 Al21y3 0 -0.00008(17) Al21z3 0 -0.0012(2) Al21x4 0 0.0029(6) Al21y4 0.00055(19) 0 Al21z4 -0.0002(3) 0 Al21x5 0.0004(5) 0 Al21y5 0 0 Al21z5 0 0 Al22x1 0.0007(5) 0 Al22y1 0 -0.00084(15) Al22z1 0 -0.00336(15) Al22x2 0 -0.0072(5) Al22y2 0.00506(16) 0 Al22z2 -0.00589(18) 0 Al22x3 -0.0006(6) 0 Al22y3 0 0.00019(18) Al22z3 0 -0.0001(2) Al22x4 0 -0.0031(5) Al22y4 0.00090(19) 0 Al22z4 -0.0013(3) 0 Al22x5 0.0005(5) 0 Al22y5 0 0 Al22z5 0 0 N21x1 0.0067(13) 0 N21y1 0 0.0211(4) N21z1 0 -0.0110(5) N21x2 0 -0.0597(15) N21y2 -0.0024(4) 0 N21z2 -0.0027(5) 0 N21x3 -0.0051(17) 0 N21y3 0 -0.0012(5) N21z3 0 0.0010(7) N21x4 0 -0.0037(15) N21y4 0.0028(6) 0 N21z4 -0.0029(9) 0 N21x5 0.0013(13) 0 N21y5 0 0 N21z5 0 0 N22x1 -0.0066(13) 0 N22y1 0 0.0275(4) N22z1 0 -0.0099(5) N22x2 0 -0.0657(13) N22y2 0.0000(4) 0 N22z2 0.0021(5) 0 N22x3 0.0050(15) 0 N22y3 0 -0.0022(4) N22z3 0 -0.0005(7) N22x4 0 0.0227(14) N22y4 0.0031(5) 0 N22z4 -0.0007(8) 0 N22x5 -0.0079(13) 0 N22y5 0 0 N22z5 0 0 N23x1 0.0066(13) 0 N23y1 0 0.0074(3) N23z1 0 0.0040(4) N23x2 0 0.0107(11) N23y2 -0.0072(3) 0 N23z2 -0.0064(4) 0 N23x3 0.0002(13) 0 N23y3 0 0.0000(4) N23z3 0 0.0014(5) N23x4 0 0.0061(14) N23y4 -0.0010(4) 0 N23z4 0.0006(6) 0 N23x5 0.0006(13) 0 N23y5 0 0 N23z5 0 0 N24x1 0.0033(10) 0 N24y1 0 -0.0009(3) N24z1 0 0.0123(4) N24x2 0 0.0043(11) N24y2 0.0041(3) 0 N24z2 0.0043(4) 0 N24x3 -0.0067(12) 0 N24y3 0 -0.0009(4) N24z3 0 0.0003(5) N24x4 0 0.0057(14) N24y4 -0.0009(5) 0 N24z4 -0.0009(6) 0 N24x5 0.0006(13) 0 N24y5 0 0 N24z5 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 Eu11U111 Eu11 U11 1 Eu11U221 Eu11 U22 1 Eu11U331 Eu11 U33 1 Eu11U121 Eu11 U12 1 Eu11U131 Eu11 U13 1 Eu11U231 Eu11 U23 1 Eu11U112 Eu11 U11 2 Eu11U222 Eu11 U22 2 Eu11U332 Eu11 U33 2 Eu11U122 Eu11 U12 2 Eu11U132 Eu11 U13 2 Eu11U232 Eu11 U23 2 Eu11U113 Eu11 U11 3 Eu11U223 Eu11 U22 3 Eu11U333 Eu11 U33 3 Eu11U123 Eu11 U12 3 Eu11U133 Eu11 U13 3 Eu11U233 Eu11 U23 3 Si11aU111 Si11a U11 1 Si11aU221 Si11a U22 1 Si11aU331 Si11a U33 1 Si11aU121 Si11a U12 1 Si11aU131 Si11a U13 1 Si11aU231 Si11a U23 1 Si11bU111 Si11b U11 1 Si11bU221 Si11b U22 1 Si11bU331 Si11b U33 1 Si11bU121 Si11b U12 1 Si11bU131 Si11b U13 1 Si11bU231 Si11b U23 1 Si12aU111 Si12a U11 1 Si12aU221 Si12a U22 1 Si12aU331 Si12a U33 1 Si12aU121 Si12a U12 1 Si12aU131 Si12a U13 1 Si12aU231 Si12a U23 1 Si12bU111 Si12b U11 1 Si12bU221 Si12b U22 1 Si12bU331 Si12b U33 1 Si12bU121 Si12b U12 1 Si12bU131 Si12b U13 1 Si12bU231 Si12b U23 1 Si12U111 Si21 U11 1 Si12U221 Si21 U22 1 Si12U331 Si21 U33 1 Si12U121 Si21 U12 1 Si12U131 Si21 U13 1 Si12U231 Si21 U23 1 Si12U112 Si21 U11 2 Si12U222 Si21 U22 2 Si12U332 Si21 U33 2 Si12U122 Si21 U12 2 Si12U132 Si21 U13 2 Si12U232 Si21 U23 2 Si12U113 Si21 U11 3 Si12U223 Si21 U22 3 Si12U333 Si21 U33 3 Si12U123 Si21 U12 3 Si12U133 Si21 U13 3 Si12U233 Si21 U23 3 Si12U114 Si21 U11 4 Si12U224 Si21 U22 4 Si12U334 Si21 U33 4 Si12U124 Si21 U12 4 Si12U134 Si21 U13 4 Si12U234 Si21 U23 4 Si12U115 Si21 U11 5 Si12U225 Si21 U22 5 Si12U335 Si21 U33 5 Si12U125 Si21 U12 5 Si12U135 Si21 U13 5 Si12U235 Si21 U23 5 Si22U111 Si22 U11 1 Si22U221 Si22 U22 1 Si22U331 Si22 U33 1 Si22U121 Si22 U12 1 Si22U131 Si22 U13 1 Si22U231 Si22 U23 1 Si22U112 Si22 U11 2 Si22U222 Si22 U22 2 Si22U332 Si22 U33 2 Si22U122 Si22 U12 2 Si22U132 Si22 U13 2 Si22U232 Si22 U23 2 Si22U113 Si22 U11 3 Si22U223 Si22 U22 3 Si22U333 Si22 U33 3 Si22U123 Si22 U12 3 Si22U133 Si22 U13 3 Si22U233 Si22 U23 3 Si22U114 Si22 U11 4 Si22U224 Si22 U22 4 Si22U334 Si22 U33 4 Si22U124 Si22 U12 4 Si22U134 Si22 U13 4 Si22U234 Si22 U23 4 Si22U115 Si22 U11 5 Si22U225 Si22 U22 5 Si22U335 Si22 U33 5 Si22U125 Si22 U12 5 Si22U135 Si22 U13 5 Si22U235 Si22 U23 5 Al21U111 Al21 U11 1 Al21U221 Al21 U22 1 Al21U331 Al21 U33 1 Al21U121 Al21 U12 1 Al21U131 Al21 U13 1 Al21U231 Al21 U23 1 Al21U112 Al21 U11 2 Al21U222 Al21 U22 2 Al21U332 Al21 U33 2 Al21U122 Al21 U12 2 Al21U132 Al21 U13 2 Al21U232 Al21 U23 2 Al21U113 Al21 U11 3 Al21U223 Al21 U22 3 Al21U333 Al21 U33 3 Al21U123 Al21 U12 3 Al21U133 Al21 U13 3 Al21U233 Al21 U23 3 Al21U114 Al21 U11 4 Al21U224 Al21 U22 4 Al21U334 Al21 U33 4 Al21U124 Al21 U12 4 Al21U134 Al21 U13 4 Al21U234 Al21 U23 4 Al21U115 Al21 U11 5 Al21U225 Al21 U22 5 Al21U335 Al21 U33 5 Al21U125 Al21 U12 5 Al21U135 Al21 U13 5 Al21U235 Al21 U23 5 Al22U111 Al22 U11 1 Al22U221 Al22 U22 1 Al22U331 Al22 U33 1 Al22U121 Al22 U12 1 Al22U131 Al22 U13 1 Al22U231 Al22 U23 1 Al22U112 Al22 U11 2 Al22U222 Al22 U22 2 Al22U332 Al22 U33 2 Al22U122 Al22 U12 2 Al22U132 Al22 U13 2 Al22U232 Al22 U23 2 Al22U113 Al22 U11 3 Al22U223 Al22 U22 3 Al22U333 Al22 U33 3 Al22U123 Al22 U12 3 Al22U133 Al22 U13 3 Al22U233 Al22 U23 3 Al22U114 Al22 U11 4 Al22U224 Al22 U22 4 Al22U334 Al22 U33 4 Al22U124 Al22 U12 4 Al22U134 Al22 U13 4 Al22U234 Al22 U23 4 Al22U115 Al22 U11 5 Al22U225 Al22 U22 5 Al22U335 Al22 U33 5 Al22U125 Al22 U12 5 Al22U135 Al22 U13 5 Al22U235 Al22 U23 5 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Eu11U111 -0.0039(3) 0 Eu11U221 -0.0015(2) 0 Eu11U331 0.0069(3) 0 Eu11U121 0 0.01371(11) Eu11U131 0 -0.0048(2) Eu11U231 -0.00130(10) 0 Eu11U112 0.01313(18) 0 Eu11U222 -0.00680(9) 0 Eu11U332 0.00904(14) 0 Eu11U122 0 0.0051(2) Eu11U132 0 -0.0178(2) Eu11U232 0.0023(2) 0 Eu11U113 0 0 Eu11U223 0 0 Eu11U333 0 0 Eu11U123 0 -0.00259(9) Eu11U133 0 -0.0050(3) Eu11U233 0 0 Si11aU111 0 0 Si11aU221 0 0 Si11aU331 0 0 Si11aU121 0 0.0098(19) Si11aU131 0 0.007(2) Si11aU231 0 0 Si11bU111 0 0 Si11bU221 0 0 Si11bU331 0 0 Si11bU121 0 0.0310(19) Si11bU131 0 -0.005(2) Si11bU231 0 0 Si12aU111 0 0 Si12aU221 0 0 Si12aU331 0 0 Si12aU121 0 -0.010(2) Si12aU131 0 -0.002(2) Si12aU231 0 0 Si12bU111 0 0 Si12bU221 0 0 Si12bU331 0 0 Si12bU121 0 -0.0056(19) Si12bU131 0 0.010(2) Si12bU231 0 0 Si12U111 0 -0.0023(6) Si12U221 0 0.0010(4) Si12U331 0 0.0003(4) Si12U121 0.0004(4) 0 Si12U131 -0.0021(4) 0 Si12U231 0 0.0001(3) Si12U112 0.0002(6) 0 Si12U222 -0.0014(4) 0 Si12U332 -0.0001(4) 0 Si12U122 0 -0.0002(4) Si12U132 0 0.0001(4) Si12U232 0.0005(3) 0 Si12U113 0 -0.0023(6) Si12U223 0 0.0003(5) Si12U333 0 0.0001(5) Si12U123 -0.0024(5) 0 Si12U133 0.0012(5) 0 Si12U233 0 -0.0017(4) Si12U114 -0.0008(6) 0 Si12U224 -0.0010(6) 0 Si12U334 0.0005(7) 0 Si12U124 0 0.0023(4) Si12U134 0 -0.0012(5) Si12U234 -0.0002(5) 0 Si12U115 0 0 Si12U225 0 0 Si12U335 0 0 Si12U125 0.0014(4) 0 Si12U135 -0.0016(5) 0 Si12U235 0 0 Si22U111 0 -0.0019(6) Si22U221 0 0.0004(4) Si22U331 0 -0.0008(4) Si22U121 -0.0011(4) 0 Si22U131 0.0000(4) 0 Si22U231 0 -0.0008(3) Si22U112 -0.0040(6) 0 Si22U222 0.0002(4) 0 Si22U332 -0.0014(4) 0 Si22U122 0 -0.0016(4) Si22U132 0 0.0022(4) Si22U232 -0.0004(3) 0 Si22U113 0 -0.0033(6) Si22U223 0 0.0038(5) Si22U333 0 0.0009(6) Si22U123 0.0015(5) 0 Si22U133 0.0005(5) 0 Si22U233 0 -0.0012(4) Si22U114 0.0022(6) 0 Si22U224 0.0011(6) 0 Si22U334 -0.0005(7) 0 Si22U124 0 0.0025(5) Si22U134 0 -0.0012(5) Si22U234 0.0009(5) 0 Si22U115 0 0 Si22U225 0 0 Si22U335 0 0 Si22U125 0.0016(4) 0 Si22U135 0.0026(5) 0 Si22U235 0 0 Al21U111 0 -0.0023(6) Al21U221 0 0.0010(4) Al21U331 0 0.0003(4) Al21U121 0.0004(4) 0 Al21U131 -0.0021(4) 0 Al21U231 0 0.0001(3) Al21U112 0.0002(6) 0 Al21U222 -0.0014(4) 0 Al21U332 -0.0001(4) 0 Al21U122 0 -0.0002(4) Al21U132 0 0.0001(4) Al21U232 0.0005(3) 0 Al21U113 0 -0.0023(6) Al21U223 0 0.0003(5) Al21U333 0 0.0001(5) Al21U123 -0.0024(5) 0 Al21U133 0.0012(5) 0 Al21U233 0 -0.0017(4) Al21U114 -0.0008(6) 0 Al21U224 -0.0010(6) 0 Al21U334 0.0005(7) 0 Al21U124 0 0.0023(4) Al21U134 0 -0.0012(5) Al21U234 -0.0002(5) 0 Al21U115 0 0 Al21U225 0 0 Al21U335 0 0 Al21U125 0.0014(4) 0 Al21U135 -0.0016(5) 0 Al21U235 0 0 Al22U111 0 -0.0019(6) Al22U221 0 0.0004(4) Al22U331 0 -0.0008(4) Al22U121 -0.0011(4) 0 Al22U131 0.0000(4) 0 Al22U231 0 -0.0008(3) Al22U112 -0.0040(6) 0 Al22U222 0.0002(4) 0 Al22U332 -0.0014(4) 0 Al22U122 0 -0.0016(4) Al22U132 0 0.0022(4) Al22U232 -0.0004(3) 0 Al22U113 0 -0.0033(6) Al22U223 0 0.0038(5) Al22U333 0 0.0009(6) Al22U123 0.0015(5) 0 Al22U133 0.0005(5) 0 Al22U233 0 -0.0012(4) Al22U114 0.0022(6) 0 Al22U224 0.0011(6) 0 Al22U334 -0.0005(7) 0 Al22U124 0 0.0025(5) Al22U134 0 -0.0012(5) Al22U234 0.0009(5) 0 Al22U115 0 0 Al22U225 0 0 Al22U335 0 0 Al22U125 0.0016(4) 0 Al22U135 0.0026(5) 0 Al22U235 0 0 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Si11a 0 0.3333 Si11b 0.5 0.3333 Si11c 0.1131(13) 0.1667 Si11d 0.3913(18) 0.1667 Si12a 0.5 0.3333 Si12b 0 0.3333 Si12c 0.3822(15) 0.1667 Si12d 0.1073(16) 0.1667 Al11a 0 0.3333 Al11b 0.5 0.3333 Al11c 0.8854 0.1667 Al11d 0.6133 0.1667 Al12a 0.5 0.3333 Al12b 0 0.3333 Al12c 0.388 0.1667 Al12d 0.1079 0.1667 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 Si11a N11 . . no 1.710(6) 1.710(6) 1.710(6)