#------------------------------------------------------------------------------ #$Date: 2024-11-07 05:02:36 +0200 (Thu, 07 Nov 2024) $ #$Revision: 295819 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312686.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312686 loop_ _publ_author_name 'Simura, Rayko' 'Suzuki, Yamato' 'Yamane, Hisanori' _publ_section_title ; Perovskite-related structures of Ba2YAlO5 and the β and α phases of Ba6Y2Al4O15 containing AlO4 tetrahedra. ; _journal_coeditor_code OP3025 _journal_issue 'Pt 11' _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_page_first 464 _journal_page_last 471 _journal_paper_doi 10.1107/S2053229623008860 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'Ba2 Y Al O5' _chemical_formula_moiety 'Al Ba2 O5 Y' _chemical_formula_sum 'Al Ba2 O5 Y' _chemical_formula_weight 470.57 _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _audit_creation_method 'APEX4 v2021.10-0' _cell_angle_alpha 90 _cell_angle_beta 117.249(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.2333(7) _cell_length_b 6.0254(5) _cell_length_c 7.4294(7) _cell_measurement_reflns_used 5316 _cell_measurement_temperature 301.(2) _cell_measurement_theta_max 30.5323 _cell_measurement_theta_min 3.0839 _cell_volume 287.87(5) _computing_cell_refinement ; SAINT (Bruker, 2019) ; _computing_data_collection ; APEX3 (Bruker, 2019) ; _computing_data_reduction ; SAINT (Bruker, 2019) ; _computing_molecular_graphics ; VESTA (Momma and Izumi, 2011) ; _computing_structure_refinement ; SHELXL2019 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 301.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker D8 QUEST' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0234 _diffrn_reflns_av_unetI/netI 0.0209 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 720 _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.08 _diffrn_source 'sealed X-ray tube' _exptl_absorpt_coefficient_mu 23.616 _exptl_absorpt_correction_T_max 0.52 _exptl_absorpt_correction_T_min 0.40 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2019) ; _exptl_crystal_colour 'translucent colourless' _exptl_crystal_density_diffrn 5.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_description granular _exptl_crystal_F_000 408 _exptl_crystal_size_max 0.055 _exptl_crystal_size_mid 0.033 _exptl_crystal_size_min 0.032 _refine_diff_density_max 2.140 _refine_diff_density_min -1.451 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.233 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 53 _refine_ls_number_reflns 720 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.240 _refine_ls_R_factor_all 0.0285 _refine_ls_R_factor_gt 0.0280 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+2.5566P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0677 _refine_ls_wR_factor_ref 0.0680 _reflns_number_gt 702 _reflns_number_total 720 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file op3025sup1.cif _cod_data_source_block Ba2YAlO5 _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 2312686 _shelx_hkl_file ; 1 0 0 126.201 2.01522 -2 1 0 0 126.201 2.01522 1 2 0 0 662.114 11.5395 -2 2 0 0 662.114 11.5395 1 3 0 0 68.4119 2.27403 -2 3 0 0 68.4119 2.27403 1 4 0 0 2417.79 45.5226 -2 4 0 0 2417.79 45.5226 1 5 0 0 264.242 6.98641 -2 5 0 0 264.242 6.98641 1 6 0 0 195.020 6.93033 -2 6 0 0 195.020 6.93033 1 7 0 0 46.3847 3.34849 -2 7 0 0 46.3847 3.34849 1 8 0 0 224.400 9.22518 -2 8 0 0 224.400 9.22518 1 9 0 0 90.4323 9.64194 -2 9 0 0 90.4323 9.64194 1 0 1 0 0.69547 0.27459 -2 0 1 0 0.69547 0.27459 1 1 1 0 113.771 1.45130 -2 1 1 0 113.771 1.45130 1 2 1 0 7373.99 74.0500 -2 2 1 0 7373.99 74.0500 1 3 1 0 24.7470 1.00814 -2 3 1 0 24.7470 1.00814 1 4 1 0 535.960 7.37545 -2 4 1 0 535.960 7.37545 1 5 1 0 12.8299 1.05462 -2 5 1 0 12.8299 1.05462 1 6 1 0 849.442 11.6578 -2 6 1 0 849.442 11.6578 1 7 1 0 149.426 4.07258 -2 7 1 0 149.426 4.07258 1 8 1 0 103.341 4.34351 -2 8 1 0 103.341 4.34351 1 9 1 0 181.550 7.08421 -2 9 1 0 181.550 7.08421 1 0 2 0 9999.99 247.110 -2 0 2 0 9999.99 247.110 1 1 2 0 16.3838 0.68231 -2 1 2 0 16.3838 0.68231 1 2 2 0 218.968 3.11129 -2 2 2 0 218.968 3.11129 1 3 2 0 84.5140 1.95301 -2 3 2 0 84.5140 1.95301 1 4 2 0 3530.35 37.1542 -2 4 2 0 3530.35 37.1542 1 5 2 0 66.4738 2.66061 -2 5 2 0 66.4738 2.66061 1 6 2 0 202.558 4.14798 -2 6 2 0 202.558 4.14798 1 7 2 0 25.9642 2.33600 -2 7 2 0 25.9642 2.33600 1 8 2 0 140.589 5.00882 -2 8 2 0 140.589 5.00882 1 0 3 0 1.74213 0.60616 -2 0 3 0 1.74213 0.60616 1 1 3 0 131.101 2.55563 -2 1 3 0 131.101 2.55563 1 2 3 0 5499.50 64.5149 -2 2 3 0 5499.50 64.5149 1 3 3 0 8.20957 0.72627 -2 3 3 0 8.20957 0.72627 1 4 3 0 429.036 7.29542 -2 4 3 0 429.036 7.29542 1 5 3 0 9.42968 1.31963 -2 5 3 0 9.42968 1.31963 1 6 3 0 623.489 10.0942 -2 6 3 0 623.489 10.0942 1 7 3 0 128.794 4.63755 -2 7 3 0 128.794 4.63755 1 8 3 0 75.1250 5.56284 -2 8 3 0 75.1250 5.56284 1 0 4 0 7996.84 115.083 -2 0 4 0 7996.84 115.083 1 1 4 0 48.3443 1.54748 -2 1 4 0 48.3443 1.54748 1 2 4 0 235.515 4.04659 -2 2 4 0 235.515 4.04659 1 3 4 0 47.1743 1.65717 -2 3 4 0 47.1743 1.65717 1 4 4 0 1671.80 20.9041 -2 4 4 0 1671.80 20.9041 1 5 4 0 133.828 3.54375 -2 5 4 0 133.828 3.54375 1 6 4 0 125.824 4.46714 -2 6 4 0 125.824 4.46714 1 7 4 0 31.5854 3.14695 -2 7 4 0 31.5854 3.14695 1 8 4 0 171.113 7.80854 -2 8 4 0 171.113 7.80854 1 0 5 0 2.48607 0.88216 -2 0 5 0 2.48607 0.88216 1 1 5 0 47.5465 1.71540 -2 1 5 0 47.5465 1.71540 1 2 5 0 3006.30 33.8309 -2 2 5 0 3006.30 33.8309 1 3 5 0 7.90613 1.11468 -2 3 5 0 7.90613 1.11468 1 4 5 0 234.565 4.91455 -2 4 5 0 234.565 4.91455 1 5 5 0 8.00967 1.71870 -2 5 5 0 8.00967 1.71870 1 6 5 0 542.454 12.7285 -2 6 5 0 542.454 12.7285 1 7 5 0 74.9523 7.99348 -2 7 5 0 74.9523 7.99348 1 0 6 0 3368.17 48.2960 -2 0 6 0 3368.17 48.2960 1 1 6 0 13.6987 1.12465 -2 1 6 0 13.6987 1.12465 1 2 6 0 77.6992 2.46638 -2 2 6 0 77.6992 2.46638 1 3 6 0 47.0403 2.41643 -2 3 6 0 47.0403 2.41643 1 4 6 0 1412.56 21.7390 -2 4 6 0 1412.56 21.7390 1 5 6 0 32.2013 3.47743 -2 5 6 0 32.2013 3.47743 1 6 6 0 106.769 13.7392 -2 6 6 0 106.769 13.7392 1 0 7 0 5.79750 2.37844 -2 0 7 0 5.79750 2.37844 1 1 7 0 54.4602 2.65450 -2 1 7 0 54.4602 2.65450 1 2 7 0 1815.96 24.0098 -2 2 7 0 1815.96 24.0098 1 3 7 0 2.85410 1.79913 -2 3 7 0 2.85410 1.79913 1 4 7 0 156.382 6.11085 -2 4 7 0 156.382 6.11085 1 5 7 0 2.97507 3.36253 -2 5 7 0 2.97507 3.36253 1 0 8 0 2038.55 35.8286 -2 0 8 0 2038.55 35.8286 1 1 8 0 24.0223 2.19424 -2 1 8 0 24.0223 2.19424 1 2 8 0 59.6944 3.52819 -2 2 8 0 59.6944 3.52819 1 3 8 0 22.9210 3.09121 -2 3 8 0 22.9210 3.09121 1 8 0 1 147.128 9.20611 -2 -9 0 1 147.128 9.20611 1 7 0 1 1243.50 32.1813 -2 -8 0 1 1243.50 32.1813 1 6 0 1 617.941 12.8648 -2 -7 0 1 617.941 12.8648 1 5 0 1 240.950 7.70755 -2 -6 0 1 240.950 7.70755 1 4 0 1 340.950 9.09368 -2 -5 0 1 340.950 9.09368 1 3 0 1 1579.21 60.6254 -2 -4 0 1 1579.21 60.6254 1 2 0 1 1827.12 38.2342 -2 -3 0 1 1827.12 38.2342 1 -2 0 1 49.2112 1.30149 1 -1 0 1 14.1854 0.66575 1 0 0 1 163.116 2.68886 1 1 0 1 721.657 10.2190 1 -3 0 1 2007.92 36.6978 -2 2 0 1 2007.92 36.6978 1 -4 0 1 1515.81 25.9122 -2 3 0 1 1515.81 25.9122 1 -5 0 1 306.499 8.05906 -2 4 0 1 306.499 8.05906 1 -6 0 1 260.344 9.15861 -2 5 0 1 260.344 9.15861 1 -7 0 1 730.794 17.3858 -2 6 0 1 730.794 17.3858 1 -8 0 1 1096.92 30.3400 -2 7 0 1 1096.92 30.3400 1 -9 0 1 127.257 7.60643 -2 8 0 1 127.257 7.60643 1 8 1 1 538.088 14.1413 -2 -9 1 1 538.088 14.1413 1 7 1 1 93.1839 4.19890 -2 -8 1 1 93.1839 4.19890 1 6 1 1 326.944 6.62357 -2 -7 1 1 326.944 6.62357 1 5 1 1 1618.52 24.6090 -2 -6 1 1 1618.52 24.6090 1 4 1 1 656.248 10.5819 -2 -5 1 1 656.248 10.5819 1 3 1 1 448.321 9.93847 -2 -4 1 1 448.321 9.93847 1 2 1 1 218.194 4.59571 -2 -3 1 1 218.194 4.59571 1 1 1 1 551.031 8.86266 -2 -2 1 1 551.031 8.86266 1 -1 1 1 606.555 6.52081 1 -1 1 1 703.342 18.4190 -2 0 1 1 703.342 18.4190 1 -2 1 1 548.667 15.8808 -2 1 1 1 548.667 15.8808 1 -3 1 1 199.615 6.40310 -2 2 1 1 199.615 6.40310 1 -4 1 1 544.199 9.69321 -2 3 1 1 544.199 9.69321 1 -5 1 1 749.546 10.2689 -2 4 1 1 749.546 10.2689 1 -6 1 1 1599.21 26.4976 -2 5 1 1 1599.21 26.4976 1 -7 1 1 282.905 6.36004 -2 6 1 1 282.905 6.36004 1 -8 1 1 84.1099 5.95755 -2 7 1 1 84.1099 5.95755 1 -9 1 1 630.965 18.4859 -2 8 1 1 630.965 18.4859 1 8 2 1 120.486 7.20629 -2 -9 2 1 120.486 7.20629 1 7 2 1 969.521 17.7489 -2 -8 2 1 969.521 17.7489 1 6 2 1 861.015 13.7006 -2 -7 2 1 861.015 13.7006 1 5 2 1 89.0788 3.01222 -2 -6 2 1 89.0788 3.01222 1 4 2 1 236.839 4.45340 -2 -5 2 1 236.839 4.45340 1 3 2 1 1877.85 28.9416 -2 -4 2 1 1877.85 28.9416 1 2 2 1 472.286 21.5469 -2 -3 2 1 472.286 21.5469 1 1 2 1 1720.05 44.4388 -2 -2 2 1 1720.05 44.4388 1 -1 2 1 98.5464 1.71331 1 -1 2 1 144.066 5.83827 -2 0 2 1 144.066 5.83827 1 -2 2 1 1571.04 33.4202 -2 1 2 1 1571.04 33.4202 1 -3 2 1 509.222 11.2590 -2 2 2 1 509.222 11.2590 1 -4 2 1 1772.79 27.5716 -2 3 2 1 1772.79 27.5716 1 -5 2 1 223.091 4.66570 -2 4 2 1 223.091 4.66570 1 -6 2 1 104.256 5.11849 -2 5 2 1 104.256 5.11849 1 -7 2 1 907.344 14.7923 -2 6 2 1 907.344 14.7923 1 -8 2 1 912.956 22.9690 -2 7 2 1 912.956 22.9690 1 -9 2 1 123.070 7.51218 -2 8 2 1 123.070 7.51218 1 8 3 1 438.813 33.3207 -2 -9 3 1 438.813 33.3207 1 7 3 1 87.0965 4.78849 -2 -8 3 1 87.0965 4.78849 1 6 3 1 285.413 7.91711 -2 -7 3 1 285.413 7.91711 1 5 3 1 1230.76 17.7283 -2 -6 3 1 1230.76 17.7283 1 4 3 1 566.742 9.78382 -2 -5 3 1 566.742 9.78382 1 3 3 1 326.296 6.36522 -2 -4 3 1 326.296 6.36522 1 2 3 1 149.688 4.01998 -2 -3 3 1 149.688 4.01998 1 1 3 1 375.383 10.0761 -2 -2 3 1 375.383 10.0761 1 0 3 1 447.684 11.5145 -2 -1 3 1 447.684 11.5145 1 -1 3 1 418.199 10.7846 -2 0 3 1 418.199 10.7846 1 -2 3 1 378.571 8.91933 -2 1 3 1 378.571 8.91933 1 -3 3 1 137.554 3.97023 -2 2 3 1 137.554 3.97023 1 -4 3 1 359.638 6.54216 -2 3 3 1 359.638 6.54216 1 -5 3 1 590.773 9.39431 -2 4 3 1 590.773 9.39431 1 -6 3 1 1261.92 28.5118 -2 5 3 1 1261.92 28.5118 1 -7 3 1 253.517 8.09951 -2 6 3 1 253.517 8.09951 1 -8 3 1 87.5741 5.57271 -2 7 3 1 87.5741 5.57271 1 -9 3 1 507.544 21.7930 -2 8 3 1 507.544 21.7930 1 7 4 1 821.126 26.0999 -2 -8 4 1 821.126 26.0999 1 6 4 1 476.101 13.0643 -2 -7 4 1 476.101 13.0643 1 5 4 1 134.670 5.10178 -2 -6 4 1 134.670 5.10178 1 4 4 1 212.096 5.99682 -2 -5 4 1 212.096 5.99682 1 3 4 1 940.285 13.9945 -2 -4 4 1 940.285 13.9945 1 2 4 1 766.413 10.8943 -2 -3 4 1 766.413 10.8943 1 1 4 1 365.153 7.08695 -2 -2 4 1 365.153 7.08695 1 0 4 1 67.0491 3.07548 -2 -1 4 1 67.0491 3.07548 1 -1 4 1 74.6186 2.72738 -2 0 4 1 74.6186 2.72738 1 -2 4 1 397.742 5.79583 -2 1 4 1 397.742 5.79583 1 -3 4 1 751.211 11.6072 -2 2 4 1 751.211 11.6072 1 -4 4 1 898.977 14.9256 -2 3 4 1 898.977 14.9256 1 -5 4 1 204.054 4.58062 -2 4 4 1 204.054 4.58062 1 -6 4 1 150.422 5.97503 -2 5 4 1 150.422 5.97503 1 -7 4 1 529.215 11.6881 -2 6 4 1 529.215 11.6881 1 -8 4 1 807.010 23.0111 -2 7 4 1 807.010 23.0111 1 6 5 1 201.712 8.11633 -2 -7 5 1 201.712 8.11633 1 5 5 1 941.945 17.5426 -2 -6 5 1 941.945 17.5426 1 4 5 1 366.824 10.5620 -2 -5 5 1 366.824 10.5620 1 3 5 1 225.753 5.64617 -2 -4 5 1 225.753 5.64617 1 2 5 1 106.586 3.91602 -2 -3 5 1 106.586 3.91602 1 1 5 1 271.843 5.48062 -2 -2 5 1 271.843 5.48062 1 0 5 1 280.941 4.40004 -2 -1 5 1 280.941 4.40004 1 -1 5 1 275.167 4.96234 -2 0 5 1 275.167 4.96234 1 -2 5 1 252.597 5.75841 -2 1 5 1 252.597 5.75841 1 -3 5 1 103.879 2.69653 -2 2 5 1 103.879 2.69653 1 -4 5 1 240.578 5.54181 -2 3 5 1 240.578 5.54181 1 -5 5 1 362.527 12.5677 -2 4 5 1 362.527 12.5677 1 -6 5 1 937.296 16.9915 -2 5 5 1 937.296 16.9915 1 -7 5 1 184.402 7.03629 -2 6 5 1 184.402 7.03629 1 7 5 1 18.6019 3.32771 1 6 6 1 352.787 27.6899 -2 -7 6 1 352.787 27.6899 1 5 6 1 50.9732 5.99624 -2 -6 6 1 50.9732 5.99624 1 4 6 1 125.815 5.68830 -2 -5 6 1 125.815 5.68830 1 3 6 1 659.596 15.1606 -2 -4 6 1 659.596 15.1606 1 2 6 1 234.666 5.44242 -2 -3 6 1 234.666 5.44242 1 1 6 1 339.570 6.21542 -2 -2 6 1 339.570 6.21542 1 0 6 1 41.4233 2.29435 -2 -1 6 1 41.4233 2.29435 1 -1 6 1 40.6751 2.05022 -2 0 6 1 40.6751 2.05022 1 -2 6 1 381.182 6.14764 -2 1 6 1 381.182 6.14764 1 -3 6 1 246.095 5.77451 -2 2 6 1 246.095 5.77451 1 -4 6 1 629.751 19.7252 -2 3 6 1 629.751 19.7252 1 -5 6 1 130.684 7.12197 -2 4 6 1 130.684 7.12197 1 -6 6 1 61.6257 5.61125 -2 5 6 1 61.6257 5.61125 1 -7 6 1 432.982 27.5384 -2 6 6 1 432.982 27.5384 1 4 7 1 230.923 15.3973 -2 -5 7 1 230.923 15.3973 1 3 7 1 110.513 5.95080 -2 -4 7 1 110.513 5.95080 1 2 7 1 59.0118 4.82981 -2 -3 7 1 59.0118 4.82981 1 1 7 1 148.455 5.11334 -2 -2 7 1 148.455 5.11334 1 0 7 1 159.358 5.37977 -2 -1 7 1 159.358 5.37977 1 -1 7 1 152.774 4.18114 -2 0 7 1 152.774 4.18114 1 -2 7 1 143.751 5.33923 -2 1 7 1 143.751 5.33923 1 -3 7 1 59.9761 3.72055 -2 2 7 1 59.9761 3.72055 1 -4 7 1 111.553 5.45569 -2 3 7 1 111.553 5.45569 1 -5 7 1 219.927 13.7582 -2 4 7 1 219.927 13.7582 1 2 8 1 189.177 8.63914 -2 -3 8 1 189.177 8.63914 1 1 8 1 124.635 5.28051 -2 -2 8 1 124.635 5.28051 1 0 8 1 34.1362 3.64727 -2 -1 8 1 34.1362 3.64727 1 -1 8 1 36.4956 4.09010 -2 0 8 1 36.4956 4.09010 1 -2 8 1 141.379 5.97436 -2 1 8 1 141.379 5.97436 1 -3 8 1 187.155 9.53596 -2 2 8 1 187.155 9.53596 1 7 0 2 148.468 17.9300 -2 -9 0 2 148.468 17.9300 1 -8 0 2 22.7427 3.04354 1 -7 0 2 99.9162 4.29475 1 -6 0 2 644.870 12.2748 1 -5 0 2 14.1030 1.73720 1 -4 0 2 295.595 6.52652 1 -3 0 2 233.900 5.08407 1 -2 0 2 3532.06 55.1080 1 -1 0 2 103.979 3.28341 1 0 0 2 115.688 3.27643 1 1 0 2 129.362 3.93190 1 2 0 2 4665.09 67.8076 1 3 0 2 8.12156 1.01456 1 4 0 2 113.306 4.04803 1 5 0 2 7.32267 1.24516 1 6 0 2 371.063 11.8231 1 7 0 2 90.6599 6.45725 1 8 0 2 50.6540 5.48752 1 -9 1 2 95.2947 4.08686 1 -8 1 2 73.0482 3.95782 1 -7 1 2 5.64982 1.17074 1 -6 1 2 216.336 4.33800 1 -5 1 2 73.2684 2.21782 1 -4 1 2 1680.26 19.2343 1 -3 1 2 188.674 3.31535 1 -2 1 2 167.001 3.41452 1 -1 1 2 3.13160 0.34825 1 0 1 2 4072.46 43.4031 1 1 1 2 158.157 3.30518 1 2 1 2 40.8365 1.63704 1 3 1 2 9.19444 1.22050 1 4 1 2 1562.90 22.4726 1 5 1 2 20.6481 1.82261 1 6 1 2 165.015 6.02723 1 7 1 2 56.2139 3.81258 1 8 1 2 72.6359 5.65313 1 -9 2 2 53.9008 3.65134 1 -8 2 2 18.4890 1.91513 1 -7 2 2 169.157 4.14134 1 -6 2 2 334.238 5.85328 1 -5 2 2 8.37272 0.89015 1 -4 2 2 355.510 6.12266 1 -3 2 2 54.7579 1.97551 1 -2 2 2 4615.46 51.5034 1 -1 2 2 304.418 4.10645 1 0 2 2 14.2262 0.96073 1 1 2 2 51.7425 1.57194 1 2 2 2 2609.70 37.2035 1 3 2 2 39.3999 1.96315 1 4 2 2 91.1509 2.67367 1 5 2 2 8.86833 1.36521 1 6 2 2 456.400 8.93783 1 7 2 2 31.6037 3.67428 1 -9 3 2 72.1069 5.28649 1 -8 3 2 80.1686 3.76396 1 -7 3 2 3.72808 1.24149 1 -6 3 2 149.100 3.53587 1 -5 3 2 65.3612 2.08381 1 -4 3 2 1189.06 14.5759 1 -3 3 2 110.497 2.80912 1 -2 3 2 139.598 2.85411 1 -1 3 2 2.02857 0.49275 1 0 3 2 2944.78 33.4945 1 1 3 2 126.931 2.69031 1 2 3 2 25.6289 1.32762 1 3 3 2 12.3138 1.35622 1 4 3 2 1294.59 18.2463 1 5 3 2 14.3578 1.64884 1 6 3 2 147.601 6.15106 1 7 3 2 44.4868 4.53170 1 -8 4 2 11.8125 2.21296 1 -7 4 2 82.7119 4.84497 1 -6 4 2 410.333 8.93389 1 -5 4 2 14.0392 1.22713 1 -4 4 2 185.232 4.56362 1 -3 4 2 72.2690 2.08418 1 -2 4 2 1879.35 21.0879 1 -1 4 2 73.3518 1.96605 1 0 4 2 42.0934 1.71483 1 1 4 2 47.4085 2.32885 1 2 4 2 2469.43 29.9384 1 3 4 2 5.37315 1.07320 1 4 4 2 75.4389 3.08169 1 5 4 2 6.26910 1.50749 1 6 4 2 262.102 7.72117 1 7 4 2 53.1103 4.76817 1 -8 5 2 40.7581 4.46752 1 -7 5 2 2.77550 1.75029 1 -6 5 2 118.708 5.01913 1 -5 5 2 42.5580 3.13303 1 -4 5 2 858.058 12.8425 1 -3 5 2 88.6326 2.54635 1 -2 5 2 84.4619 2.46853 1 -1 5 2 3.88141 0.68905 1 0 5 2 1741.94 19.2903 1 1 5 2 54.3984 2.24800 1 2 5 2 22.3989 1.70805 1 3 5 2 7.81534 1.17318 1 4 5 2 797.100 13.1088 1 5 5 2 14.1973 1.91814 1 6 5 2 100.017 6.17851 1 -7 6 2 70.7411 5.31577 1 -6 6 2 193.308 6.91103 1 -5 6 2 7.30436 1.79082 1 -4 6 2 130.587 5.00196 1 -3 6 2 18.8299 1.52200 1 -2 6 2 1362.08 16.9292 1 -1 6 2 189.418 16.2937 -2 -1 6 2 189.418 16.2937 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12.3544 2.60844 1 -2 7 5 224.249 7.67060 1 -1 7 5 126.964 6.08757 1 0 7 5 2.61284 1.88545 1 1 7 5 50.6253 7.78893 1 -10 0 6 88.1113 6.44263 1 -9 0 6 21.5010 3.20772 1 -8 0 6 -1.2212 1.48233 1 -7 0 6 306.449 11.2665 1 -6 0 6 171.354 5.61537 1 -5 0 6 63.1536 3.14768 1 -4 0 6 332.077 8.49915 1 -3 0 6 182.769 6.85111 1 -2 0 6 1558.08 28.1421 1 -1 0 6 374.370 9.67916 1 0 0 6 96.3615 4.44087 1 1 0 6 1.39199 1.31109 1 2 0 6 918.123 21.1912 1 3 0 6 6.45920 2.87222 1 4 0 6 25.4589 5.41517 1 -10 1 6 51.5972 4.43143 1 -9 1 6 172.126 6.27725 1 -8 1 6 70.8878 3.24473 1 -7 1 6 24.0054 1.78387 1 -6 1 6 78.8648 2.75674 1 -5 1 6 234.663 5.07562 1 -4 1 6 613.716 10.5001 1 -3 1 6 272.597 5.73302 1 -2 1 6 167.549 4.16782 1 -1 1 6 78.4610 2.75614 1 0 1 6 1295.52 17.3527 1 1 1 6 170.693 4.72727 1 2 1 6 3.92361 1.35288 1 3 1 6 9.27750 2.12257 1 4 1 6 613.265 15.1096 1 -9 2 6 26.8688 2.55957 1 -8 2 6 2.32447 1.40124 1 -7 2 6 243.140 6.70654 1 -6 2 6 290.159 6.88246 1 -5 2 6 114.038 3.63855 1 -4 2 6 219.882 5.38262 1 -3 2 6 149.004 4.17220 1 -2 2 6 985.266 12.9256 1 -1 2 6 177.143 4.42553 1 0 2 6 87.8248 2.95680 1 1 2 6 6.33184 1.13588 1 2 2 6 1017.84 18.7236 1 3 2 6 44.8697 3.66762 1 4 2 6 11.5741 2.40286 1 -9 3 6 159.041 6.47073 1 -8 3 6 43.3347 3.02899 1 -7 3 6 9.67559 1.95420 1 -6 3 6 72.5915 3.37772 1 -5 3 6 202.492 5.17581 1 -4 3 6 563.329 9.09438 1 -3 3 6 259.457 6.54894 1 -2 3 6 138.343 3.42801 1 -1 3 6 66.0410 2.69670 1 0 3 6 1119.92 14.9830 1 1 3 6 130.652 5.75785 1 2 3 6 4.96557 1.66476 1 3 3 6 11.9903 1.98732 1 4 3 6 521.556 13.1785 1 -8 4 6 2.14584 1.48651 1 -7 4 6 197.506 5.62594 1 -6 4 6 133.715 4.63865 1 -5 4 6 53.5575 3.55520 1 -4 4 6 206.062 5.60507 1 -3 4 6 120.198 3.99482 1 -2 4 6 976.190 19.7026 1 -1 4 6 245.485 6.19490 1 0 4 6 68.0627 3.82296 1 1 4 6 1.56945 1.35772 1 2 4 6 689.561 15.0532 1 3 4 6 7.01309 2.08440 1 -8 5 6 59.7283 4.30653 1 -7 5 6 19.2993 2.68326 1 -6 5 6 44.5820 3.40904 1 -5 5 6 141.746 5.42134 1 -4 5 6 348.617 9.18644 1 -3 5 6 140.485 6.02091 1 -2 5 6 106.363 5.07979 1 -1 5 6 48.4741 3.74640 1 0 5 6 783.348 17.9817 1 1 5 6 120.332 5.16767 1 2 5 6 1.90242 1.93792 1 -6 6 6 150.141 7.11425 1 -5 6 6 68.8458 4.96045 1 -4 6 6 110.332 6.03361 1 -3 6 6 66.6728 5.09609 1 -2 6 6 505.648 12.2267 1 -1 6 6 112.935 5.69367 1 0 6 6 43.2000 4.74815 1 1 6 6 -2.5401 3.03489 1 -4 7 6 261.718 9.37612 1 -3 7 6 132.047 7.25828 1 -2 7 6 74.7803 5.44722 1 -10 0 7 414.097 17.8408 1 -9 0 7 23.5807 3.02323 1 -8 0 7 237.183 8.79053 1 -7 0 7 74.3175 5.51876 1 -6 0 7 1026.50 19.9065 1 -5 0 7 52.4307 4.02718 1 -4 0 7 13.9493 2.27126 1 -3 0 7 28.8039 2.72571 1 -2 0 7 410.836 12.2788 1 -1 0 7 289.288 8.76768 1 0 0 7 5.86726 1.36037 1 1 0 7 132.759 6.36007 1 2 0 7 1.42779 2.00143 1 3 0 7 223.006 10.6698 1 -9 1 7 22.2005 2.46411 1 -8 1 7 818.680 14.4574 1 -7 1 7 10.3324 1.61916 1 -6 1 7 80.9833 3.30973 1 -5 1 7 39.6463 2.41539 1 -4 1 7 860.432 13.4402 1 -3 1 7 150.451 3.93912 1 -2 1 7 3.23721 0.92678 1 -1 1 7 21.5812 1.83444 1 0 1 7 149.227 4.23845 1 1 1 7 377.612 8.21124 1 2 1 7 4.48761 1.37957 1 3 1 7 268.757 8.96619 1 -9 2 7 8.12869 2.31913 1 -8 2 7 207.935 6.04795 1 -7 2 7 40.2409 3.20491 1 -6 2 7 988.700 16.4474 1 -5 2 7 8.00313 1.23400 1 -4 2 7 42.5869 2.75379 1 -3 2 7 36.9452 2.59371 1 -2 2 7 423.624 7.61229 1 -1 2 7 389.891 7.38592 1 0 2 7 10.4212 1.51008 1 1 2 7 115.816 4.37229 1 2 2 7 -1.1960 1.41740 1 3 2 7 164.894 6.51175 1 -9 3 7 21.1774 2.36467 1 -8 3 7 667.870 11.9632 1 -7 3 7 10.3653 1.59140 1 -6 3 7 68.7731 3.61363 1 -5 3 7 38.1115 2.78868 1 -4 3 7 707.848 11.9712 1 -3 3 7 115.462 4.45795 1 -2 3 7 3.79134 1.32719 1 -1 3 7 23.6854 2.93919 1 0 3 7 137.508 4.82379 1 1 3 7 311.017 8.28500 1 2 3 7 8.62628 2.14148 1 3 3 7 209.491 8.33018 1 -8 4 7 184.260 6.69494 1 -7 4 7 40.2389 3.12173 1 -6 4 7 768.261 13.8588 1 -5 4 7 30.9345 2.67160 1 -4 4 7 12.7136 1.71649 1 -3 4 7 25.2224 3.10755 1 -2 4 7 280.928 8.26325 1 -1 4 7 205.257 6.14916 1 0 4 7 4.56743 1.65943 1 1 4 7 111.637 5.01812 1 2 4 7 5.60453 1.76873 1 -7 5 7 11.1495 2.36042 1 -6 5 7 67.2411 4.05612 1 -5 5 7 29.8104 3.42716 1 -4 5 7 516.484 13.2211 1 -3 5 7 94.2928 5.50952 1 -2 5 7 1.34636 1.73111 1 -1 5 7 12.1651 2.61846 1 0 5 7 96.5285 7.71905 1 1 5 7 207.243 7.71956 1 -5 6 7 5.43390 2.23241 1 -4 6 7 28.8149 3.66344 1 -3 6 7 9.11424 2.74405 1 -2 6 7 205.163 7.90307 1 -1 6 7 174.657 8.07456 1 1 0 8 254.257 11.3913 -2 -8 0 8 254.257 11.3913 1 0 0 8 652.407 24.3186 -2 -7 0 8 652.407 24.3186 1 -1 0 8 85.4004 5.16089 -2 -6 0 8 85.4004 5.16089 1 -2 0 8 473.771 13.1404 -2 -5 0 8 473.771 13.1404 1 -3 0 8 458.394 15.7909 -2 -4 0 8 458.394 15.7909 1 -4 0 8 457.688 13.9570 -2 -3 0 8 457.688 13.9570 1 -5 0 8 459.016 15.2232 -2 -2 0 8 459.016 15.2232 1 -6 0 8 113.625 7.18694 -2 -1 0 8 113.625 7.18694 1 -7 0 8 744.637 24.7109 -2 0 0 8 744.637 24.7109 1 -8 0 8 261.709 13.4093 -2 1 0 8 261.709 13.4093 1 -9 0 8 201.386 18.0116 -2 2 0 8 201.386 18.0116 1 2 1 8 529.413 14.8693 -2 -9 1 8 529.413 14.8693 1 1 1 8 36.6501 4.83715 -2 -8 1 8 36.6501 4.83715 1 0 1 8 369.835 9.66743 -2 -7 1 8 369.835 9.66743 1 -1 1 8 380.432 8.99869 -2 -6 1 8 380.432 8.99869 1 -2 1 8 623.672 12.3053 -2 -5 1 8 623.672 12.3053 1 -3 1 8 285.024 7.79568 -2 -4 1 8 285.024 7.79568 1 -4 1 8 282.404 7.90330 -2 -3 1 8 282.404 7.90330 1 -5 1 8 651.234 12.6236 -2 -2 1 8 651.234 12.6236 1 -6 1 8 417.581 9.88812 -2 -1 1 8 417.581 9.88812 1 -7 1 8 458.358 11.2605 -2 0 1 8 458.358 11.2605 1 -8 1 8 49.7415 4.18987 -2 1 1 8 49.7415 4.18987 1 -9 1 8 666.124 20.8396 -2 2 1 8 666.124 20.8396 1 2 2 8 193.938 8.48078 -2 -9 2 8 193.938 8.48078 1 1 2 8 104.615 6.84401 -2 -8 2 8 104.615 6.84401 1 0 2 8 513.104 11.7082 -2 -7 2 8 513.104 11.7082 1 -1 2 8 84.0454 4.59843 -2 -6 2 8 84.0454 4.59843 1 -2 2 8 451.858 13.7057 -2 -5 2 8 451.858 13.7057 1 -3 2 8 615.344 12.7185 -2 -4 2 8 615.344 12.7185 1 -4 2 8 596.603 13.2666 -2 -3 2 8 596.603 13.2666 1 -5 2 8 454.544 11.1132 -2 -2 2 8 454.544 11.1132 1 -6 2 8 100.880 4.88395 -2 -1 2 8 100.880 4.88395 1 -7 2 8 599.872 14.7839 -2 0 2 8 599.872 14.7839 1 -8 2 8 145.835 7.86996 -2 1 2 8 145.835 7.86996 1 1 3 8 32.6268 4.13265 -2 -8 3 8 32.6268 4.13265 1 0 3 8 320.207 9.13815 -2 -7 3 8 320.207 9.13815 1 -1 3 8 341.641 9.99158 -2 -6 3 8 341.641 9.99158 1 -2 3 8 508.087 12.4100 -2 -5 3 8 508.087 12.4100 1 -3 3 8 263.783 9.39846 -2 -4 3 8 263.783 9.39846 1 -4 3 8 264.991 8.24664 -2 -3 3 8 264.991 8.24664 1 -5 3 8 566.991 13.9114 -2 -2 3 8 566.991 13.9114 1 -6 3 8 362.713 10.8656 -2 -1 3 8 362.713 10.8656 1 -7 3 8 398.959 11.3369 -2 0 3 8 398.959 11.3369 1 -8 3 8 40.7556 4.95248 -2 1 3 8 40.7556 4.95248 1 0 4 8 481.275 12.6938 -2 -7 4 8 481.275 12.6938 1 -1 4 8 72.6974 5.59482 -2 -6 4 8 72.6974 5.59482 1 -2 4 8 342.279 10.1865 -2 -5 4 8 342.279 10.1865 1 -3 4 8 352.533 11.8096 -2 -4 4 8 352.533 11.8096 1 -4 4 8 336.986 11.1419 -2 -3 4 8 336.986 11.1419 1 -5 4 8 373.134 12.4246 -2 -2 4 8 373.134 12.4246 1 -6 4 8 61.7426 6.39089 -2 -1 4 8 61.7426 6.39089 1 -7 4 8 525.424 24.3101 -2 0 4 8 525.424 24.3101 1 -1 5 8 257.350 10.4228 -2 -6 5 8 257.350 10.4228 1 -2 5 8 358.983 16.4200 -2 -5 5 8 358.983 16.4200 1 -3 5 8 127.581 17.0514 -2 -4 5 8 127.581 17.0514 1 -4 5 8 187.957 13.1267 -2 -3 5 8 187.957 13.1267 1 -5 5 8 409.178 15.2620 -2 -2 5 8 409.178 15.2620 1 -6 5 8 262.529 16.5053 -2 -1 5 8 262.529 16.5053 1 0 0 9 509.531 22.0728 -2 -8 0 9 509.531 22.0728 1 -1 0 9 38.7687 4.40501 -2 -7 0 9 38.7687 4.40501 1 -2 0 9 156.171 9.57119 -2 -6 0 9 156.171 9.57119 1 -3 0 9 149.910 6.77774 -2 -5 0 9 149.910 6.77774 1 -4 0 9 1093.15 26.2294 -2 -4 0 9 1093.15 26.2294 1 -5 0 9 147.173 6.17328 -2 -3 0 9 147.173 6.17328 1 -6 0 9 119.287 6.86341 -2 -2 0 9 119.287 6.86341 1 -7 0 9 60.5610 6.06576 -2 -1 0 9 60.5610 6.06576 1 -8 0 9 523.125 20.6466 -2 0 0 9 523.125 20.6466 1 0 1 9 150.416 7.18653 -2 -8 1 9 150.416 7.18653 1 -1 1 9 188.200 7.12780 -2 -7 1 9 188.200 7.12780 1 -2 1 9 925.478 16.5319 -2 -6 1 9 925.478 16.5319 1 -3 1 9 14.6052 2.52263 -2 -5 1 9 14.6052 2.52263 1 -4 1 9 47.6651 3.31634 -2 -4 1 9 47.6651 3.31634 1 -5 1 9 12.1724 1.78681 -2 -3 1 9 12.1724 1.78681 1 -6 1 9 907.563 15.1724 -2 -2 1 9 907.563 15.1724 1 -7 1 9 208.200 5.89450 -2 -1 1 9 208.200 5.89450 1 -8 1 9 140.984 8.40981 -2 0 1 9 140.984 8.40981 1 0 2 9 508.858 11.7190 -2 -8 2 9 508.858 11.7190 1 -1 2 9 30.0639 2.79806 -2 -7 2 9 30.0639 2.79806 1 -2 2 9 94.6905 5.34739 -2 -6 2 9 94.6905 5.34739 1 -3 2 9 87.6217 4.91723 -2 -5 2 9 87.6217 4.91723 1 -4 2 9 972.117 19.5972 -2 -4 2 9 972.117 19.5972 1 -5 2 9 95.1265 4.74168 -2 -3 2 9 95.1265 4.74168 1 -6 2 9 101.028 4.09857 -2 -2 2 9 101.028 4.09857 1 -7 2 9 25.3792 2.95939 -2 -1 2 9 25.3792 2.95939 1 -8 2 9 502.758 13.2466 -2 0 2 9 502.758 13.2466 1 -1 3 9 158.370 6.37758 -2 -7 3 9 158.370 6.37758 1 -2 3 9 805.463 25.6201 -2 -6 3 9 805.463 25.6201 1 -3 3 9 14.8256 3.16968 -2 -5 3 9 14.8256 3.16968 1 -4 3 9 33.1228 3.60002 -2 -4 3 9 33.1228 3.60002 1 -5 3 9 6.30836 3.03117 -2 -3 3 9 6.30836 3.03117 1 -6 3 9 754.494 20.0341 -2 -2 3 9 754.494 20.0341 1 -7 3 9 168.721 7.92786 -2 -1 3 9 168.721 7.92786 1 -2 4 9 112.472 9.87252 -2 -6 4 9 112.472 9.87252 1 -3 4 9 81.8549 6.70707 -2 -5 4 9 81.8549 6.70707 1 -4 4 9 794.677 21.6674 -2 -4 4 9 794.677 21.6674 1 -5 4 9 91.7381 7.20815 -2 -3 4 9 91.7381 7.20815 1 -6 4 9 79.9290 7.52150 -2 -2 4 9 79.9290 7.52150 1 -2 0 10 455.664 20.4168 -2 -7 0 10 455.664 20.4168 1 -3 0 10 236.462 10.6047 -2 -6 0 10 236.462 10.6047 1 -4 0 10 210.428 9.81952 -2 -5 0 10 210.428 9.81952 1 -5 0 10 196.155 9.47043 -2 -4 0 10 196.155 9.47043 1 -6 0 10 234.579 15.1115 -2 -3 0 10 234.579 15.1115 1 -7 0 10 466.923 16.8247 -2 -2 0 10 466.923 16.8247 1 -2 1 10 100.918 7.11585 -2 -7 1 10 100.918 7.11585 1 -3 1 10 163.457 7.10579 -2 -6 1 10 163.457 7.10579 1 -4 1 10 435.567 12.4412 -2 -5 1 10 435.567 12.4412 1 -5 1 10 434.990 13.0313 -2 -4 1 10 434.990 13.0313 1 -6 1 10 181.752 8.82385 -2 -3 1 10 181.752 8.82385 1 -7 1 10 90.9125 6.50210 -2 -2 1 10 90.9125 6.50210 1 -3 2 10 193.799 10.6737 -2 -6 2 10 193.799 10.6737 1 -4 2 10 154.637 7.87646 -2 -5 2 10 154.637 7.87646 1 -5 2 10 137.312 9.31711 -2 -4 2 10 137.312 9.31711 1 -6 2 10 249.859 12.6277 -2 -3 2 10 249.859 12.6277 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 72895 _shelx_res_file ; TITL BaYAl1_2115A_0m_b.res in P2(1) BaYAl1_2115A_0m_b.res created by SHELXL-2019/1 at 16:42:31 on 31-Oct-2022 REM Old TITL BaYAl1_2115A_0m in P2(1)/m REM SHELXT solution in P2(1): R1 0.152, Rweak 0.015, Alpha 0.066 REM 2.876 for 4 systematic absences, Orientation as input REM Flack x = 0.494 ( 0.017 ) from 468 Parsons' quotients REM Formula found by SHELXT: Al Ba2 O6 Y CELL 0.71073 7.2333 6.0254 7.4294 90.000 117.249 90.000 ZERR 1.000 0.0007 0.0005 0.0007 0.000 0.003 0.000 LATT 1 SYMM -X, 1/2+Y, -Z SFAC AL BA O Y UNIT 2 4 10 2 TEMP 28 SIZE 0.032 0.033 0.055 L.S. 30 ACTA rem 1 0 2 859.52 347.67 9.38 0.075 2.51 rem 3 0 4 259.95 19.95 6.57 0.018 1.09 rem 3 4 4 157.25 6.38 6.04 0.010 0.88 rem -8 1 8 243.47 2.15 5.16 0.006 0.78 rem 3 2 4 90.94 0.15 5.41 0.002 1.02 rem 1 4 2 314.90 140.01 5.29 0.047 1.29 omit 1 0 2 omit 3 0 4 omit 3 4 4 omit -8 1 8 omit 3 2 4 omit 1 4 2 SHEL 30.0 0.77 WGHT 0.025400 2.556600 BASF 0.47667 FVAR 0.38778 BA1 2 0.627066 0.250000 0.884162 10.50000 0.00594 0.00856 = 0.00633 0.00000 0.00236 0.00000 BA2 2 0.166502 0.250000 0.364867 10.50000 0.00928 0.00779 = 0.00622 0.00000 0.00280 0.00000 Y1 4 0.106556 0.250000 0.857816 10.50000 0.00615 0.00347 = 0.00494 0.00000 0.00300 0.00000 AL1 1 0.672968 0.250000 0.337680 10.50000 0.00593 0.00946 = 0.00233 0.00000 0.00107 0.00000 isor 0.001 0.001 O1 O4 O1 3 0.772157 0.009967 0.275576 11.00000 0.02123 0.02117 = 0.02065 -0.00241 0.00896 0.00324 O2 3 0.749618 0.250000 0.599305 10.50000 0.00988 0.01600 = 0.00965 0.00000 0.00283 0.00000 O3 3 0.404033 0.250000 0.168936 10.50000 0.00690 0.01443 = 0.00817 0.00000 -0.00044 0.00000 O4 3 0.000000 0.000000 0.000000 10.50000 0.02233 0.02264 = 0.02257 0.00114 0.00964 -0.00120 HKLF 5 REM BaYAl1_2115A_0m_b.res in P2(1) REM wR2 = 0.0680, GooF = S = 1.233, Restrained GooF = 1.240 for all data REM R1 = 0.0280 for 702 Fo > 4sig(Fo) and 0.0285 for all 720 data REM 53 parameters refined using 12 restraints END WGHT 0.0257 2.5733 REM Highest difference peak 2.140, deepest hole -1.451, 1-sigma level 0.303 Q1 1 0.2407 0.2500 0.2918 10.50000 0.05 2.14 Q2 1 0.7167 0.2500 0.7581 10.50000 0.05 1.92 Q3 1 0.0977 0.2500 0.4709 10.50000 0.05 1.77 Q4 1 0.5515 0.2500 0.9642 10.50000 0.05 1.55 Q5 1 0.0176 0.2500 0.9074 10.50000 0.05 1.53 Q6 1 0.2101 0.2500 0.8220 10.50000 0.05 1.51 Q7 1 0.8144 0.0635 0.2449 11.00000 0.05 1.49 Q8 1 0.7297 -0.2500 0.2462 10.50000 0.05 1.15 Q9 1 0.3876 0.2500 0.8796 10.50000 0.05 0.93 Q10 1 0.8630 0.2500 0.8061 10.50000 0.05 0.93 Q11 1 0.4907 0.2500 0.3080 10.50000 0.05 0.88 Q12 1 -0.0696 0.2500 -0.0333 10.50000 0.05 0.85 Q13 1 0.9520 0.2500 0.5706 10.50000 0.05 0.81 Q14 1 0.0649 0.2500 0.0985 10.50000 0.05 0.80 Q15 1 0.6605 -0.2500 0.2818 10.50000 0.05 0.78 Q16 1 0.1929 0.2500 0.9660 10.50000 0.05 0.76 Q17 1 0.8983 0.2500 1.1181 10.50000 0.05 0.74 Q18 1 0.8153 0.2500 0.1787 10.50000 0.05 0.73 Q19 1 0.5050 0.2500 0.7562 10.50000 0.05 0.72 Q20 1 0.7392 0.2500 0.2387 10.50000 0.05 0.69 ; _shelx_res_checksum 13433 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba1 0.62707(9) 0.250000 0.88416(9) 0.00711(17) Uani d 1 . . Ba Ba2 0.16650(9) 0.250000 0.36487(9) 0.00805(18) Uani d 1 . . Y Y1 0.10656(14) 0.250000 0.85782(14) 0.0047(2) Uani d 1 . . Al Al1 0.6730(4) 0.250000 0.3377(5) 0.0062(6) Uani d 1 . . O O1 0.7722(9) 0.0100(11) 0.2756(9) 0.0213(12) Uani d 1 . . O O2 0.7496(11) 0.250000 0.5993(12) 0.0125(15) Uani d 1 . . O O3 0.4040(11) 0.250000 0.1689(11) 0.0113(15) Uani d 1 . . O O4 0.000000 0.000000 0.000000 0.0228(18) 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 Ba1 0.0059(3) 0.0086(3) 0.0063(3) 0.000000 0.0024(2) 0.000000 Ba2 0.0093(3) 0.0078(3) 0.0062(3) 0.000000 0.0028(2) 0.000000 Y1 0.0062(4) 0.0035(4) 0.0049(4) 0.000000 0.0030(4) 0.000000 Al1 0.0059(13) 0.0095(14) 0.0023(13) 0.000000 0.0011(12) 0.000000 O1 0.0212(15) 0.0212(15) 0.0207(15) 0.0032(9) 0.0090(10) -0.0024(9) O2 0.010(3) 0.016(4) 0.010(4) 0.000000 0.003(3) 0.000000 O3 0.007(3) 0.014(4) 0.008(4) 0.000000 0.000(3) 0.000000 O4 0.022(2) 0.023(2) 0.023(2) -0.0012(10) 0.0096(12) 0.0011(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 _geom_angle _geom_angle_publ_flag O2 Ba1 O4 . 2_656 67.94(13) ? O2 Ba1 O4 . 1_656 67.94(13) ? O4 Ba1 O4 2_656 1_656 63.647(14) ? O2 Ba1 O1 . 4_566 133.24(16) ? O4 Ba1 O1 2_656 4_566 65.63(11) ? O4 Ba1 O1 1_656 4_566 95.74(12) ? O2 Ba1 O1 . 1_556 133.24(16) ? O4 Ba1 O1 2_656 1_556 95.74(12) ? O4 Ba1 O1 1_656 1_556 65.63(11) ? O1 Ba1 O1 4_566 1_556 58.2(2) ? O2 Ba1 O1 . 3_656 107.29(18) ? O4 Ba1 O1 2_656 3_656 174.99(12) ? O4 Ba1 O1 1_656 3_656 116.58(12) ? O1 Ba1 O1 4_566 3_656 118.92(9) ? O1 Ba1 O1 1_556 3_656 88.73(16) ? O2 Ba1 O1 . 2_656 107.29(17) ? O4 Ba1 O1 2_656 2_656 116.58(12) ? O4 Ba1 O1 1_656 2_656 174.99(12) ? O1 Ba1 O1 4_566 2_656 88.73(16) ? O1 Ba1 O1 1_556 2_656 118.92(9) ? O1 Ba1 O1 3_656 2_656 62.7(2) ? O2 Ba1 O3 . 3_656 85.87(14) ? O4 Ba1 O3 2_656 3_656 124.50(13) ? O4 Ba1 O3 1_656 3_656 61.25(13) ? O1 Ba1 O3 4_566 3_656 125.58(19) ? O1 Ba1 O3 1_556 3_656 67.44(19) ? O1 Ba1 O3 3_656 3_656 55.34(17) ? O1 Ba1 O3 2_656 3_656 117.70(18) ? O2 Ba1 O3 . 3_666 85.87(14) ? O4 Ba1 O3 2_656 3_666 61.25(13) ? O4 Ba1 O3 1_656 3_666 124.50(13) ? O1 Ba1 O3 4_566 3_666 67.44(19) ? O1 Ba1 O3 1_556 3_666 125.58(19) ? O1 Ba1 O3 3_656 3_666 117.70(17) ? O1 Ba1 O3 2_656 3_666 55.34(17) ? O3 Ba1 O3 3_656 3_666 166.6(3) ? O2 Ba1 O3 . 1_556 170.7(2) ? O4 Ba1 O3 2_656 1_556 119.61(10) ? O4 Ba1 O3 1_656 1_556 119.61(10) ? O1 Ba1 O3 4_566 1_556 53.98(15) ? O1 Ba1 O3 1_556 1_556 53.98(15) ? O1 Ba1 O3 3_656 1_556 64.97(15) ? O1 Ba1 O3 2_656 1_556 64.97(15) ? O3 Ba1 O3 3_656 1_556 93.23(14) ? O3 Ba1 O3 3_666 1_556 93.23(14) ? O2 Ba1 Al1 . 1_556 157.41(17) ? O4 Ba1 Al1 2_656 1_556 93.09(5) ? O4 Ba1 Al1 1_656 1_556 93.09(5) ? O1 Ba1 Al1 4_566 1_556 32.76(12) ? O1 Ba1 Al1 1_556 1_556 32.76(12) ? O1 Ba1 Al1 3_656 1_556 91.90(12) ? O1 Ba1 Al1 2_656 1_556 91.90(12) ? O3 Ba1 Al1 3_656 1_556 95.84(14) ? O3 Ba1 Al1 3_666 1_556 95.84(14) ? O3 Ba1 Al1 1_556 1_556 31.92(14) ? O2 Ba1 Y1 . 1_655 42.60(16) ? O4 Ba1 Y1 2_656 1_655 37.598(11) ? O4 Ba1 Y1 1_656 1_655 37.598(11) ? O1 Ba1 Y1 4_566 1_655 97.88(11) ? O1 Ba1 Y1 1_556 1_655 97.88(11) ? O1 Ba1 Y1 3_656 1_655 139.53(11) ? O1 Ba1 Y1 2_656 1_655 139.53(11) ? O3 Ba1 Y1 3_656 1_655 90.51(13) ? O3 Ba1 Y1 3_666 1_655 90.51(13) ? O3 Ba1 Y1 1_556 1_655 146.73(13) ? Al1 Ba1 Y1 1_556 1_655 114.81(5) ? O3 Ba2 O4 . . 65.43(12) ? O3 Ba2 O4 . 2 65.43(12) ? O4 Ba2 O4 . 2 64.010(14) ? O3 Ba2 O1 . 2_656 128.04(16) ? O4 Ba2 O1 . 2_656 165.36(11) ? O4 Ba2 O1 2 2_656 113.87(12) ? O3 Ba2 O1 . 3_656 128.04(16) ? O4 Ba2 O1 . 3_656 113.87(12) ? O4 Ba2 O1 2 3_656 165.36(11) ? O1 Ba2 O1 2_656 3_656 64.2(2) ? O3 Ba2 O1 . 1_455 130.94(16) ? O4 Ba2 O1 . 1_455 65.63(11) ? O4 Ba2 O1 2 1_455 95.75(12) ? O1 Ba2 O1 2_656 1_455 100.98(11) ? O1 Ba2 O1 3_656 1_455 71.13(18) ? O3 Ba2 O1 . 4_465 130.94(16) ? O4 Ba2 O1 . 4_465 95.75(12) ? O4 Ba2 O1 2 4_465 65.63(11) ? O1 Ba2 O1 2_656 4_465 71.13(18) ? O1 Ba2 O1 3_656 4_465 100.98(11) ? O1 Ba2 O1 1_455 4_465 57.9(2) ? O3 Ba2 O2 . 3_666 84.13(14) ? O4 Ba2 O2 . 3_666 125.82(15) ? O4 Ba2 O2 2 3_666 62.73(14) ? O1 Ba2 O2 2_656 3_666 57.10(19) ? O1 Ba2 O2 3_656 3_666 120.15(19) ? O1 Ba2 O2 1_455 3_666 128.80(18) ? O1 Ba2 O2 4_465 3_666 70.98(18) ? O3 Ba2 O2 . 3_656 84.13(14) ? O4 Ba2 O2 . 3_656 62.73(14) ? O4 Ba2 O2 2 3_656 125.82(15) ? O1 Ba2 O2 2_656 3_656 120.15(19) ? O1 Ba2 O2 3_656 3_656 57.10(19) ? O1 Ba2 O2 1_455 3_656 70.98(18) ? O1 Ba2 O2 4_465 3_656 128.80(18) ? O2 Ba2 O2 3_666 3_656 159.7(3) ? O3 Ba2 Al1 . 1_455 148.56(16) ? O4 Ba2 Al1 . 1_455 88.23(4) ? O4 Ba2 Al1 2 1_455 88.23(4) ? O1 Ba2 Al1 2_656 1_455 77.15(12) ? O1 Ba2 Al1 3_656 1_455 77.15(12) ? O1 Ba2 Al1 1_455 1_455 30.50(12) ? O1 Ba2 Al1 4_465 1_455 30.50(12) ? O2 Ba2 Al1 3_666 1_455 99.33(13) ? O2 Ba2 Al1 3_656 1_455 99.33(13) ? O3 Ba2 Y1 . 3_556 95.93(8) ? O4 Ba2 Y1 . 3_556 37.545(15) ? O4 Ba2 Y1 2 3_556 95.88(2) ? O1 Ba2 Y1 2_656 3_556 133.66(11) ? O1 Ba2 Y1 3_656 3_556 78.07(12) ? O1 Ba2 Y1 1_455 3_556 38.64(11) ? O1 Ba2 Y1 4_465 3_556 92.08(12) ? O2 Ba2 Y1 3_666 3_556 156.55(14) ? O2 Ba2 Y1 3_656 3_556 41.80(14) ? Al1 Ba2 Y1 1_455 3_556 68.77(3) ? O3 Ba2 Y1 . 3_566 95.93(8) ? O4 Ba2 Y1 . 3_566 95.88(2) ? O4 Ba2 Y1 2 3_566 37.545(15) ? O1 Ba2 Y1 2_656 3_566 78.07(12) ? O1 Ba2 Y1 3_656 3_566 133.66(11) ? O1 Ba2 Y1 1_455 3_566 92.08(12) ? O1 Ba2 Y1 4_465 3_566 38.64(11) ? O2 Ba2 Y1 3_666 3_566 41.80(14) ? O2 Ba2 Y1 3_656 3_566 156.55(14) ? Al1 Ba2 Y1 1_455 3_566 68.77(3) ? Y1 Ba2 Y1 3_556 3_566 115.27(3) ? O4 Y1 O4 2_556 1_556 87.74(3) ? O4 Y1 O1 2_556 3_656 177.55(16) ? O4 Y1 O1 1_556 3_656 91.62(16) ? O4 Y1 O1 2_556 2_656 91.62(16) ? O4 Y1 O1 1_556 2_656 177.55(16) ? O1 Y1 O1 3_656 2_656 88.9(3) ? O4 Y1 O3 2_556 1_556 83.67(13) ? O4 Y1 O3 1_556 1_556 83.67(13) ? O1 Y1 O3 3_656 1_556 93.9(2) ? O1 Y1 O3 2_656 1_556 93.9(2) ? O4 Y1 O2 2_556 1_455 84.17(13) ? O4 Y1 O2 1_556 1_455 84.17(13) ? O1 Y1 O2 3_656 1_455 98.1(2) ? O1 Y1 O2 2_656 1_455 98.1(2) ? O3 Y1 O2 1_556 1_455 163.1(3) ? O4 Y1 Ba1 2_556 1_455 53.31(2) ? O4 Y1 Ba1 1_556 1_455 53.31(2) ? O1 Y1 Ba1 3_656 1_455 127.86(16) ? O1 Y1 Ba1 2_656 1_455 127.86(16) ? O3 Y1 Ba1 1_556 1_455 115.22(18) ? O2 Y1 Ba1 1_455 1_455 47.88(18) ? O4 Y1 Ba2 2_556 3_556 124.51(3) ? O4 Y1 Ba2 1_556 3_556 52.828(15) ? O1 Y1 Ba2 3_656 3_556 56.57(16) ? O1 Y1 Ba2 2_656 3_556 129.22(16) ? O3 Y1 Ba2 1_556 3_556 121.63(3) ? O2 Y1 Ba2 1_455 3_556 57.79(2) ? Ba1 Y1 Ba2 1_455 3_556 71.287(18) ? O4 Y1 Ba2 2_556 3_566 52.828(15) ? O4 Y1 Ba2 1_556 3_566 124.51(3) ? O1 Y1 Ba2 3_656 3_566 129.22(16) ? O1 Y1 Ba2 2_656 3_566 56.57(15) ? O3 Y1 Ba2 1_556 3_566 121.63(3) ? O2 Y1 Ba2 1_455 3_566 57.79(2) ? Ba1 Y1 Ba2 1_455 3_566 71.287(18) ? Ba2 Y1 Ba2 3_556 3_566 115.27(3) ? O4 Y1 Ba2 2_556 1_556 52.36(2) ? O4 Y1 Ba2 1_556 1_556 52.36(2) ? O1 Y1 Ba2 3_656 1_556 125.57(16) ? O1 Y1 Ba2 2_656 1_556 125.57(16) ? O3 Y1 Ba2 1_556 1_556 49.10(18) ? O2 Y1 Ba2 1_455 1_556 114.00(18) ? Ba1 Y1 Ba2 1_455 1_556 66.12(2) ? Ba2 Y1 Ba2 3_556 1_556 105.185(18) ? Ba2 Y1 Ba2 3_566 1_556 105.185(18) ? O4 Y1 Ba1 2_556 3_667 52.161(15) ? O4 Y1 Ba1 1_556 3_667 122.76(3) ? O1 Y1 Ba1 3_656 3_667 126.61(16) ? O1 Y1 Ba1 2_656 3_667 55.22(16) ? O3 Y1 Ba1 1_556 3_667 56.480(17) ? O2 Y1 Ba1 1_455 3_667 122.58(3) ? Ba1 Y1 Ba1 1_455 3_667 105.47(2) ? Ba2 Y1 Ba1 3_556 3_667 175.48(3) ? Ba2 Y1 Ba1 3_566 3_667 65.780(13) ? Ba2 Y1 Ba1 1_556 3_667 70.409(18) ? O4 Y1 Ba1 2_556 3_657 122.76(3) ? O4 Y1 Ba1 1_556 3_657 52.161(15) ? O1 Y1 Ba1 3_656 3_657 55.22(16) ? O1 Y1 Ba1 2_656 3_657 126.61(16) ? O3 Y1 Ba1 1_556 3_657 56.480(18) ? O2 Y1 Ba1 1_455 3_657 122.58(3) ? Ba1 Y1 Ba1 1_455 3_657 105.47(2) ? Ba2 Y1 Ba1 3_556 3_657 65.780(13) ? Ba2 Y1 Ba1 3_566 3_657 175.48(3) ? Ba2 Y1 Ba1 1_556 3_657 70.409(17) ? Ba1 Y1 Ba1 3_667 3_657 112.81(3) ? O2 Al1 O1 . . 109.2(2) ? O2 Al1 O1 . 4_565 109.2(2) ? O1 Al1 O1 . 4_565 109.9(4) ? O2 Al1 O3 . . 118.1(4) ? O1 Al1 O3 . . 105.2(3) ? O1 Al1 O3 4_565 . 105.2(3) ? O2 Al1 Ba1 . 1_554 169.0(3) ? O1 Al1 Ba1 . 1_554 65.7(2) ? O1 Al1 Ba1 4_565 1_554 65.7(2) ? O3 Al1 Ba1 . 1_554 72.9(3) ? O2 Al1 Ba2 . 1_655 98.0(3) ? O1 Al1 Ba2 . 1_655 59.1(2) ? O1 Al1 Ba2 4_565 1_655 59.1(2) ? O3 Al1 Ba2 . 1_655 143.9(3) ? Ba1 Al1 Ba2 1_554 1_655 70.95(6) ? O2 Al1 Ba2 . 3_666 58.14(6) ? O1 Al1 Ba2 . 3_666 142.2(2) ? O1 Al1 Ba2 4_565 3_666 54.5(2) ? O3 Al1 Ba2 . 3_666 112.11(12) ? Ba1 Al1 Ba2 1_554 3_666 119.37(5) ? Ba2 Al1 Ba2 1_655 3_666 86.01(5) ? O2 Al1 Ba2 . 3_656 58.14(6) ? O1 Al1 Ba2 . 3_656 54.5(2) ? O1 Al1 Ba2 4_565 3_656 142.2(2) ? O3 Al1 Ba2 . 3_656 112.11(12) ? Ba1 Al1 Ba2 1_554 3_656 119.37(5) ? Ba2 Al1 Ba2 1_655 3_656 86.01(5) ? Ba2 Al1 Ba2 3_666 3_656 113.63(8) ? O2 Al1 Ba1 . 3_656 108.74(13) ? O1 Al1 Ba1 . 3_656 55.5(2) ? O1 Al1 Ba1 4_565 3_656 142.1(2) ? O3 Al1 Ba1 . 3_656 56.21(5) ? Ba1 Al1 Ba1 1_554 3_656 76.84(5) ? Ba2 Al1 Ba1 1_655 3_656 114.17(5) ? Ba2 Al1 Ba1 3_666 3_656 158.32(9) ? Ba2 Al1 Ba1 3_656 3_656 62.791(16) ? O2 Al1 Ba1 . 3_666 108.74(13) ? O1 Al1 Ba1 . 3_666 142.1(2) ? O1 Al1 Ba1 4_565 3_666 55.5(2) ? O3 Al1 Ba1 . 3_666 56.21(4) ? Ba1 Al1 Ba1 1_554 3_666 76.84(5) ? Ba2 Al1 Ba1 1_655 3_666 114.17(5) ? Ba2 Al1 Ba1 3_666 3_666 62.791(16) ? Ba2 Al1 Ba1 3_656 3_666 158.32(9) ? Ba1 Al1 Ba1 3_656 3_666 111.86(8) ? O2 Al1 Ba2 . . 76.3(3) ? O1 Al1 Ba2 . . 122.4(2) ? O1 Al1 Ba2 4_565 . 122.4(2) ? O3 Al1 Ba2 . . 41.8(3) ? Ba1 Al1 Ba2 1_554 . 114.74(8) ? Ba2 Al1 Ba2 1_655 . 174.31(10) ? Ba2 Al1 Ba2 3_666 . 90.88(6) ? Ba2 Al1 Ba2 3_656 . 90.88(6) ? Ba1 Al1 Ba2 3_656 . 68.31(4) ? Ba1 Al1 Ba2 3_666 . 68.31(4) ? Al1 O1 Y1 . 3_656 167.8(4) ? Al1 O1 Ba2 . 3_656 96.3(2) ? Y1 O1 Ba2 3_656 3_656 95.9(2) ? Al1 O1 Ba1 . 1_554 81.6(2) ? Y1 O1 Ba1 3_656 1_554 86.66(18) ? Ba2 O1 Ba1 3_656 1_554 169.3(2) ? Al1 O1 Ba2 . 1_655 90.4(3) ? Y1 O1 Ba2 3_656 1_655 84.79(17) ? Ba2 O1 Ba2 3_656 1_655 108.87(18) ? Ba1 O1 Ba2 1_554 1_655 81.69(16) ? Al1 O1 Ba1 . 3_656 95.6(2) ? Y1 O1 Ba1 3_656 3_656 87.8(2) ? Ba2 O1 Ba1 3_656 3_656 78.47(15) ? Ba1 O1 Ba1 1_554 3_656 91.27(16) ? Ba2 O1 Ba1 1_655 3_656 170.0(2) ? Al1 O2 Y1 . 1_655 124.1(4) ? Al1 O2 Ba1 . . 146.4(4) ? Y1 O2 Ba1 1_655 . 89.5(2) ? Al1 O2 Ba2 . 3_666 92.62(15) ? Y1 O2 Ba2 1_655 3_666 80.41(14) ? Ba1 O2 Ba2 . 3_666 93.22(15) ? Al1 O2 Ba2 . 3_656 92.62(15) ? Y1 O2 Ba2 1_655 3_656 80.41(14) ? Ba1 O2 Ba2 . 3_656 93.22(15) ? Ba2 O2 Ba2 3_666 3_656 159.7(3) ? Al1 O3 Y1 . 1_554 157.1(4) ? Al1 O3 Ba2 . . 112.4(4) ? Y1 O3 Ba2 1_554 . 90.5(2) ? Al1 O3 Ba1 . 3_656 94.83(13) ? Y1 O3 Ba1 1_554 3_656 83.75(14) ? Ba2 O3 Ba1 . 3_656 92.42(14) ? Al1 O3 Ba1 . 3_666 94.83(13) ? Y1 O3 Ba1 1_554 3_666 83.75(14) ? Ba2 O3 Ba1 . 3_666 92.42(14) ? Ba1 O3 Ba1 3_656 3_666 166.6(3) ? Al1 O3 Ba1 . 1_554 75.2(3) ? Y1 O3 Ba1 1_554 1_554 81.9(2) ? Ba2 O3 Ba1 . 1_554 172.4(3) ? Ba1 O3 Ba1 3_656 1_554 86.77(14) ? Ba1 O3 Ba1 3_666 1_554 86.77(14) ? Y1 O4 Y1 3_556 1_554 180.00(4) ? Y1 O4 Ba2 3_556 3 90.37(2) ? Y1 O4 Ba2 1_554 3 89.63(2) ? Y1 O4 Ba2 3_556 . 89.63(2) ? Y1 O4 Ba2 1_554 . 90.37(2) ? Ba2 O4 Ba2 3 . 180.000(17) ? Y1 O4 Ba1 3_556 3_656 89.10(2) ? Y1 O4 Ba1 1_554 3_656 90.90(2) ? Ba2 O4 Ba1 3 3_656 86.399(15) ? Ba2 O4 Ba1 . 3_656 93.601(15) ? Y1 O4 Ba1 3_556 1_454 90.90(2) ? Y1 O4 Ba1 1_554 1_454 89.10(2) ? Ba2 O4 Ba1 3 1_454 93.601(15) ? Ba2 O4 Ba1 . 1_454 86.399(15) ? Ba1 O4 Ba1 3_656 1_454 180.000000 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ba1 O2 . 2.642(8) ? Ba1 O4 2_656 2.8567(5) ? Ba1 O4 1_656 2.8567(5) ? Ba1 O1 4_566 2.976(6) ? Ba1 O1 1_556 2.976(6) ? Ba1 O1 3_656 3.010(6) ? Ba1 O1 2_656 3.010(6) ? Ba1 O3 3_656 3.0334(10) ? Ba1 O3 3_666 3.0334(10) ? Ba1 O3 1_556 3.194(8) ? Ba1 Al1 1_556 3.231(3) ? Ba1 Y1 1_655 3.5622(11) ? Ba2 O3 . 2.713(7) ? Ba2 O4 . 2.8422(5) ? Ba2 O4 2 2.8422(5) ? Ba2 O1 2_656 2.950(6) ? Ba2 O1 3_656 2.950(6) ? Ba2 O1 1_455 2.989(6) ? Ba2 O1 4_465 2.989(6) ? Ba2 O2 3_666 3.0606(13) ? Ba2 O2 3_656 3.0606(13) ? Ba2 Al1 1_455 3.482(3) ? Ba2 Y1 3_556 3.5668(7) ? Ba2 Y1 3_566 3.5668(7) ? Y1 O4 2_556 2.1736(6) ? Y1 O4 1_556 2.1736(6) ? Y1 O1 3_656 2.236(6) ? Y1 O1 2_656 2.236(6) ? Y1 O3 1_556 2.328(7) ? Y1 O2 1_455 2.411(7) ? Al1 O2 . 1.760(8) ? Al1 O1 . 1.767(6) ? Al1 O1 4_565 1.767(6) ? Al1 O3 . 1.767(8) ? _cod_database_fobs_code 2312686