#------------------------------------------------------------------------------ #$Date: 2021-09-07 14:59:00 +0100 (Tue, 07 Sep 2021) $ #$Revision: 269027 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/03/3000309.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3000309 loop_ _publ_author_name 'M\"unchhalfen, Marie' 'Schreuer, J\"urgen' 'Reuther, Christoph' 'Mehner, Erik' 'St\"ocker, Hartmut' _publ_section_title ; Elastic, piezoelectric, and dielectric properties of rare-earth calcium oxoborates RCa4O(BO3)3 (R = Er, Y, Dy, Gd, Sm, Nd, La) ; _journal_issue 9 _journal_name_full 'Journal of Applied Physics' _journal_page_first 095102 _journal_paper_doi 10.1063/5.0061747 _journal_volume 130 _journal_year 2021 _chemical_formula_moiety 'Gd Ca4 O (B O3 )3' _chemical_formula_sum 'B3 Ca4 Gd O10' _chemical_formula_weight 510.00 _chemical_name_common 'gadolinium calcium oxoborate' _space_group_crystal_system monoclinic _space_group_IT_number 8 _space_group_name_Hall 'C -2y' _space_group_name_H-M_alt 'C 1 m 1' _atom_sites_solution_hydrogens . _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 101.254(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.0942(4) _cell_length_b 16.0133(4) _cell_length_c 3.55682(9) _cell_measurement_reflns_used 4012 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 42.3930 _cell_measurement_theta_min 3.5920 _cell_volume 452.15(3) _computing_cell_refinement 'CrysAlisPro 1.171.36.24 (Rigaku OD, 2012)' _computing_data_collection 'CrysAlisCCD (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlisPro 1.171.36.24 (Rigaku OD, 2012)' _computing_molecular_graphics 'VESTA 3 ( Momma & Izumi, 2011 )' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2013)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.805 _diffrn_measurement_device_type 'Xcalibur with Sapphire2 CCD-area detector' _diffrn_measurement_method '\w and \f' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_unetI/netI 0.0340 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.805 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 4471 _diffrn_reflns_point_group_measured_fraction_full 0.952 _diffrn_reflns_point_group_measured_fraction_max 0.641 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 42.594 _diffrn_reflns_theta_min 4.602 _exptl_absorpt_coefficient_mu 9.645 _exptl_absorpt_correction_T_max 0.528 _exptl_absorpt_correction_T_min 0.310 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 3.746 _exptl_crystal_density_meas 3.736(4) _exptl_crystal_density_method buoyancy _exptl_crystal_F_000 478 _exptl_crystal_size_max 0.2129 _exptl_crystal_size_mid 0.1287 _exptl_crystal_size_min 0.0930 _refine_diff_density_max 1.499 _refine_diff_density_min -1.564 _refine_diff_density_rms 0.218 _refine_ls_abs_structure_details ; Flack x determined using 781 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.032(6) _refine_ls_extinction_coef 0.0418(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 2149 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0195 _refine_ls_R_factor_gt 0.0194 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0412 _refine_ls_wR_factor_ref 0.0413 _reflns_Friedel_coverage 0.586 _reflns_Friedel_fraction_full 0.907 _reflns_Friedel_fraction_max 0.476 _reflns_number_gt 2143 _reflns_number_total 2149 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file GdCOB.cif _cod_data_source_block GdCOB _cod_depositor_comments 'Releasing structure 3000309 into public domain as published material.' _cod_original_sg_symbol_H-M 'C m' _cod_database_code 3000309 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; GdCOB13-kT.res created by SHELXL-2014/7 TITL GdCOB in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.094188 16.013347 3.556823 90.0000 101.2536 90.0000 ZERR 2.00 0.000358 0.000400 0.000090 0.0000 0.0030 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Gd UNIT 6.00 20.00 8.00 2.00 L.S. 10 BOND FMAP 2 PLAN 20 acta sump 1.00 0.001 1.0 2 1.0 3 1.0 4 exyz Gd-X Ca-X exyz Ca-Z Gd-Z exyz Ca-Y Gd-Y eadp Gd-X Ca-X eadp Ca-Z Gd-Z eadp Ca-Y Gd-Y WGHT 0.018000 EXTI 0.041765 FVAR 2.40755 0.96788 0.02843 0.00297 GD-X 4 -0.001969 0.000000 -0.001461 20.50000 0.00680 0.01112 = 0.00577 0.00000 0.00161 0.00000 CA-Y 3 -0.360472 -0.112690 0.326893 -31.00000 0.00692 0.00791 = 0.00698 0.00009 0.00155 -0.00042 CA-Z 3 0.259766 0.181503 -0.347425 -41.00000 0.00951 0.01350 = 0.00766 -0.00084 0.00269 -0.00077 CA-X 3 -0.001969 0.000000 -0.001461 -20.50000 0.00680 0.01112 = 0.00577 0.00000 0.00161 0.00000 GD-Y 4 -0.360472 -0.112690 0.326893 31.00000 0.00692 0.00791 = 0.00698 0.00009 0.00155 -0.00042 GD-Z 4 0.259766 0.181503 -0.347425 41.00000 0.00951 0.01350 = 0.00766 -0.00084 0.00269 -0.00077 O1 2 -0.175668 0.000000 0.417985 10.50000 0.00404 0.00899 = 0.00449 0.00000 0.00051 0.00000 O2 2 0.200972 0.000000 -0.395553 10.50000 0.00669 0.02287 = 0.01020 0.00000 0.00151 0.00000 O3 2 0.084573 0.142860 0.076535 11.00000 0.01063 0.01018 = 0.00997 0.00100 0.00421 0.00295 O4 2 -0.533575 -0.231154 0.276615 11.00000 0.01471 0.01048 = 0.01519 -0.00521 0.00769 -0.00423 O5 2 -0.209848 -0.172007 -0.115673 11.00000 0.01137 0.01873 = 0.00906 -0.00007 0.00023 0.00514 O6 2 0.459609 0.074526 -0.251058 11.00000 0.01239 0.00898 = 0.01058 -0.00045 0.00346 -0.00350 B1 1 0.373766 0.000000 -0.299804 10.50000 0.00714 0.00711 = 0.00559 0.00000 0.00129 0.00000 B2 1 -0.552372 -0.305685 0.080585 11.00000 0.00483 0.00827 = 0.00650 0.00101 0.00031 -0.00380 HKLF 4 REM GdCOB in Cm REM R1 = 0.0194 for 2143 Fo > 4sig(Fo) and 0.0195 for all 2149 data REM 92 parameters refined using 3 restraints END WGHT 0.0180 0.0000 REM Highest difference peak 1.499, deepest hole -1.564, 1-sigma level 0.218 Q1 1 -0.0056 -0.0605 -0.0019 11.00000 0.05 1.50 Q2 1 0.0995 0.0000 0.1304 10.50000 0.05 1.31 Q3 1 -0.1011 0.0000 -0.1221 10.50000 0.05 1.22 Q4 1 0.0611 0.0389 0.0830 11.00000 0.05 1.17 Q5 1 0.5746 0.0000 -0.0418 10.50000 0.05 0.94 Q6 1 -0.0607 -0.0322 -0.0454 11.00000 0.05 0.94 Q7 1 -0.3001 0.0000 0.3364 10.50000 0.05 0.93 Q8 1 0.5565 0.0000 -0.2293 10.50000 0.05 0.81 Q9 1 -0.3443 -0.0539 0.3389 11.00000 0.05 0.79 Q10 1 0.0485 0.0980 0.0734 11.00000 0.05 0.77 Q11 1 -0.2961 0.0000 0.5764 10.50000 0.05 0.77 Q12 1 0.4131 0.0324 -0.2988 11.00000 0.05 0.76 Q13 1 -0.1485 0.0000 0.5673 10.50000 0.05 0.73 Q14 1 0.4755 0.0000 -0.3119 10.50000 0.05 0.67 Q15 1 0.2817 0.1227 -0.3802 11.00000 0.05 0.67 Q16 1 -0.0292 -0.0719 -0.2206 11.00000 0.05 0.66 Q17 1 0.0878 0.0791 0.0479 11.00000 0.05 0.64 Q18 1 -0.2455 -0.0196 0.4211 11.00000 0.05 0.63 Q19 1 -0.0600 0.1008 -0.0612 11.00000 0.05 0.62 Q20 1 0.0457 0.0801 -0.1162 11.00000 0.05 0.61 ; _shelx_res_checksum 48708 _shelx_hkl_file ; -14 6 2 3170.31 530.003 2 -13 7 2 8188.16 823.741 2 -13 9 2 4221.70 593.631 2 -13 9 3 5097.17 673.362 2 -13 11 2 8569.29 871.566 2 -12 8 1 12557.0 946.411 2 -12 8 2 16073.3 1115.41 2 -12 8 3 14036.7 1066.12 2 -12 8 4 6600.42 750.667 2 -12 10 1 1860.51 374.120 2 -12 10 2 14078.6 1053.75 2 -12 10 3 3903.14 565.476 2 -12 12 1 9558.97 873.420 2 -12 12 2 6301.57 729.445 2 -12 12 3 7160.80 784.253 2 -12 14 1 23104.9 1394.92 2 -12 14 2 2646.20 478.393 2 -12 16 1 1999.89 446.522 2 -11 1 0 28726.1 1117.27 5 -11 1 1 9484.50 631.468 5 -11 3 1 6128.66 494.470 5 -11 7 1 11722.8 855.271 2 -11 9 1 14486.1 970.758 2 -11 9 2 6353.46 661.474 2 -11 9 3 9404.17 836.805 2 -11 9 4 9976.24 892.197 2 -11 11 1 6299.14 669.662 2 -11 11 2 2779.97 451.295 2 -11 11 3 17523.7 1166.41 2 -11 11 4 6701.78 738.489 2 -11 13 1 8819.14 818.632 2 -11 13 2 19173.4 1220.83 2 -11 13 3 1069.99 306.816 2 -11 15 1 3631.25 532.263 2 -11 15 2 8888.75 858.834 2 -11 15 3 4479.50 619.060 2 -11 17 1 5507.23 701.996 2 -11 17 2 140.109 20.5360 2 -10 0 -1 10683.6 713.647 5 -10 0 0 2704.06 325.616 5 -10 0 1 50721.3 1400.72 5 -10 0 2 10865.9 658.575 5 -10 -2 -1 8477.76 657.806 5 -10 2 -1 9124.64 644.592 5 -10 2 0 18126.5 826.061 5 -10 -2 0 19690.4 933.465 5 -10 2 1 11796.1 654.370 5 -10 -2 1 11406.5 688.429 5 -10 -2 2 17712.1 859.331 5 -10 2 2 16624.7 780.674 5 -10 -4 0 26346.0 1113.78 5 -10 -4 1 2206.11 317.100 5 -10 4 1 2225.25 272.741 5 -10 -4 2 14139.5 787.355 5 -10 4 2 13409.9 678.689 5 -10 -6 0 18612.3 958.237 5 -10 6 0 19184.6 946.857 2 -10 -6 1 21715.4 1006.43 5 -10 8 0 15958.6 901.015 2 -10 8 1 10094.2 747.565 2 -10 8 5 11169.7 928.989 2 -10 10 0 1265.35 271.693 2 -10 10 1 22827.5 1163.51 2 -10 10 2 6895.61 659.920 2 -10 10 3 3770.06 507.617 2 -10 10 4 16998.5 1126.56 2 -10 12 0 15306.3 973.896 2 -10 12 1 14529.4 967.127 2 -10 12 2 12104.1 898.796 2 -10 12 3 10683.0 875.128 2 -10 12 4 5335.19 641.983 2 -10 14 0 22427.3 1240.01 2 -10 14 1 1746.84 349.799 2 -10 14 2 9162.23 815.600 2 -10 14 3 15703.0 1096.75 2 -10 14 4 2547.65 454.367 2 -10 16 0 2293.56 414.316 2 -10 16 1 16255.6 1123.48 2 -10 16 2 4557.63 598.545 2 -10 16 3 2668.07 466.293 2 -10 18 1 14108.7 1099.16 2 -10 18 2 7244.23 795.170 2 -10 18 3 2414.04 454.330 2 -10 20 1 1463.34 352.997 2 -10 20 2 3816.55 605.790 2 -9 1 -2 5220.00 501.449 5 -9 -1 -1 37237.9 1302.74 5 -9 1 -1 37755.9 1267.05 5 -9 -1 0 16904.8 797.096 5 -9 1 0 16319.0 750.707 5 -9 -1 1 4610.30 401.204 5 -9 1 1 4779.28 394.526 5 -9 1 2 22950.3 875.406 5 -9 -1 2 24464.5 935.317 5 -9 1 3 12934.9 708.945 5 -9 -1 3 12796.9 723.119 5 -9 -3 -1 1541.17 274.116 5 -9 3 -1 1763.49 259.299 5 -9 3 0 20759.8 807.254 5 -9 -3 0 20731.5 910.326 5 -9 3 1 37115.7 1058.81 5 -9 -3 1 38101.4 1189.22 5 -9 3 2 8796.13 521.807 5 -9 -3 2 7816.93 541.383 5 -9 3 3 31837.8 1089.48 5 -9 -3 3 32189.8 1168.58 5 -9 -5 -1 12763.8 791.185 5 -9 5 0 13028.9 603.521 5 -9 -5 0 13897.4 772.544 5 -9 -5 1 36951.1 1208.98 5 -9 5 1 36682.0 1000.08 5 -9 -5 2 12271.2 699.672 5 -9 5 2 11304.1 578.236 5 -9 5 3 12997.7 688.548 5 -9 -7 -1 17581.1 943.295 5 -9 -7 0 17593.0 895.389 5 -9 7 0 18026.2 870.441 2 -9 -7 1 15083.3 798.644 5 -9 -7 2 13569.1 755.210 5 -9 7 3 11542.7 638.955 5 -9 7 5 5816.37 642.032 2 -9 -9 0 26048.3 1111.66 5 -9 9 0 25119.9 1077.95 2 -9 9 1 9456.30 684.486 2 -9 -9 1 9772.44 662.927 5 -9 -9 2 14764.0 815.722 5 -9 9 2 14779.4 889.375 2 -9 9 4 3855.24 509.164 2 -9 9 5 9781.12 843.998 2 -9 11 0 5868.57 554.568 2 -9 11 1 7440.62 632.245 2 -9 -11 1 7718.26 609.056 5 -9 11 2 20456.9 1076.94 2 -9 11 3 5850.28 599.547 2 -9 11 4 7277.38 715.636 2 -9 11 5 12777.5 990.240 2 -9 13 0 15656.0 950.967 2 -9 13 1 30129.4 1345.31 2 -9 13 2 7733.30 696.645 2 -9 13 3 10237.7 837.178 2 -9 13 4 14765.6 1059.90 2 -9 15 0 6499.32 655.316 2 -9 15 1 8169.69 744.504 2 -9 15 2 5272.25 607.418 2 -9 15 3 11462.4 922.319 2 -9 15 4 5997.09 691.215 2 -9 17 0 4094.35 545.407 2 -9 17 1 3676.43 527.862 2 -9 17 2 18822.7 1200.19 2 -9 17 3 3103.19 498.074 2 -9 17 4 1701.75 363.118 2 -9 19 0 11089.7 943.271 2 -9 19 1 6207.26 720.529 2 -9 19 2 5347.16 672.786 2 -9 19 3 13941.6 1105.52 2 -9 21 0 1715.56 403.311 2 -9 21 1 10821.3 991.909 2 -9 21 2 2910.81 493.403 2 -8 0 -1 7468.71 533.124 5 -8 0 0 40840.6 1124.69 5 -8 0 1 8588.97 498.482 5 -8 0 2 3884.39 339.658 5 -8 0 3 35352.7 1130.75 5 -8 2 -1 13820.3 700.357 5 -8 -2 -1 14526.9 758.150 5 -8 -2 0 14478.6 695.494 5 -8 2 0 15119.5 655.127 5 -8 2 1 58788.7 1238.66 5 -8 -2 1 55407.8 1297.75 5 -8 -2 2 16065.9 718.346 5 -8 2 2 14234.0 627.500 5 -8 -2 3 10380.1 627.286 5 -8 2 3 10560.0 597.041 5 -8 -4 -1 42658.1 1325.96 5 -8 4 -1 41336.9 1178.88 5 -8 4 0 13938.8 596.765 5 -8 -4 0 14758.7 732.255 5 -8 -4 1 24312.4 886.894 5 -8 4 1 23515.9 748.375 5 -8 4 2 41866.8 1049.77 5 -8 -4 2 39644.1 1158.80 5 -8 -4 3 16952.9 813.456 5 -8 4 3 16173.4 734.079 5 -8 -6 -1 31033.8 1157.24 5 -8 -6 0 18924.6 852.871 5 -8 6 0 18075.2 627.025 5 -8 6 1 5685.31 350.910 5 -8 -6 1 5510.45 436.391 5 -8 -6 2 26380.0 967.646 5 -8 6 2 25690.9 807.102 5 -8 -6 3 14538.1 768.666 5 -8 6 3 13812.1 672.789 5 -8 -8 -1 12014.2 736.554 5 -8 -8 0 16550.1 819.065 5 -8 8 0 16568.6 788.091 2 -8 -8 1 43620.2 1268.06 5 -8 -8 2 5130.28 446.936 5 -8 8 2 4676.23 333.401 5 -8 8 3 16745.7 732.505 5 -8 -8 3 16742.4 839.900 5 -8 8 5 948.598 239.406 2 -8 -10 -1 4812.29 474.407 5 -8 10 0 25193.8 1041.96 2 -8 -10 0 26655.4 1074.56 5 -8 10 1 16863.7 877.129 2 -8 -10 1 17570.2 837.046 5 -8 10 2 5451.83 517.793 2 -8 -10 2 6548.29 513.908 5 -8 10 3 23527.5 1140.46 2 -8 10 4 10952.1 826.836 2 -8 10 5 2999.04 439.972 2 -8 12 0 11092.2 728.692 2 -8 -12 0 10503.1 691.218 5 -8 -12 1 11686.4 706.287 5 -8 12 1 10577.8 740.237 2 -8 -12 2 22662.1 994.279 5 -8 12 2 21014.2 1065.59 2 -8 12 3 9678.40 760.736 2 -8 12 4 4583.53 558.730 2 -8 12 5 12014.7 936.921 2 -8 14 0 12684.8 835.336 2 -8 -14 1 21409.7 992.321 5 -8 14 1 23700.3 1175.61 2 -8 14 2 17203.5 1019.62 2 -8 14 3 6015.09 628.491 2 -8 14 4 10309.1 861.181 2 -8 16 0 16240.2 1014.17 2 -8 16 1 6136.92 631.037 2 -8 16 2 6850.47 671.372 2 -8 16 3 12361.1 946.568 2 -8 16 4 3182.88 486.783 2 -8 18 0 14180.4 1004.38 2 -8 18 1 14201.6 1018.72 2 -8 18 2 1431.51 329.637 2 -8 18 3 15095.2 1090.94 2 -8 18 4 12683.1 1024.22 2 -8 20 0 3828.46 555.491 2 -8 20 1 8300.12 825.758 2 -8 20 2 3524.64 550.850 2 -8 20 3 3089.03 531.581 2 -8 22 0 4391.45 626.917 2 -8 22 1 3418.13 556.369 2 -8 22 2 11908.1 1045.09 2 -7 1 -1 26271.6 895.223 5 -7 1 0 8136.37 447.849 5 -7 -1 0 8073.42 469.742 5 -7 -1 1 30845.2 880.868 5 -7 1 1 33403.4 888.781 5 -7 1 2 27716.8 826.839 5 -7 -1 2 27633.3 866.020 5 -7 -1 3 8010.92 516.116 5 -7 1 3 8299.65 506.998 5 -7 -1 4 29016.4 1108.04 5 -7 1 4 29486.1 1109.83 5 -7 3 -1 49722.5 1197.14 5 -7 3 0 39953.4 961.516 5 -7 -3 0 38106.6 1066.38 5 -7 3 1 25535.9 725.793 5 -7 -3 1 26155.7 831.791 5 -7 -3 2 52277.0 1233.16 5 -7 3 2 53091.6 1121.37 5 -7 -3 3 15691.7 739.783 5 -7 3 3 14586.0 669.366 5 -7 3 4 19745.3 900.020 5 -7 5 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18589.6 1087.37 3 6 -2 -5 17722.9 1056.59 3 6 2 -4 5526.17 514.002 3 6 -2 -4 5910.01 521.192 3 6 2 -3 22524.4 855.197 1 6 2 -3 23442.3 889.189 3 6 -2 -3 24181.4 894.249 3 6 -2 -3 24180.4 906.540 1 6 2 -2 36589.7 907.053 1 6 2 -2 37958.4 923.880 3 6 -2 -2 38540.1 914.705 3 6 -2 -2 36390.5 904.903 1 6 2 -1 18962.1 493.917 3 6 -2 -1 17069.5 501.832 1 6 -2 -1 17203.8 438.195 3 6 -2 -1 18169.3 477.757 1 6 2 -1 18939.9 526.040 1 6 -2 0 59455.4 916.075 4 6 2 0 56561.2 1131.22 4 6 2 0 59994.8 631.569 1 6 -2 1 19876.2 630.696 4 6 2 1 19944.4 678.787 4 6 -2 2 12332.6 578.367 4 6 2 2 11567.7 579.909 4 6 -2 3 30325.0 1047.62 4 6 2 3 30527.9 1079.16 4 6 -2 4 5099.74 486.152 4 6 2 4 5697.28 518.492 4 6 -2 5 3145.57 431.761 4 6 2 5 2551.49 389.955 4 6 4 -6 3882.05 549.161 3 6 -4 -6 3007.88 488.864 3 6 4 -5 8289.50 736.938 3 6 -4 -5 8670.21 744.046 3 6 4 -4 24295.8 1080.76 3 6 -4 -4 23017.0 1046.49 3 6 4 -3 15264.8 726.248 1 6 -4 -3 14743.6 711.680 1 6 4 -3 15914.7 746.120 3 6 -4 -3 14445.5 700.866 3 6 4 -2 30977.9 876.311 3 6 -4 -2 30643.1 845.119 1 6 -4 -2 29112.5 829.763 3 6 4 -2 28940.9 847.859 1 6 4 -1 37454.7 824.108 1 6 -4 -1 33947.9 692.729 1 6 -4 -1 35956.8 701.454 3 6 -4 0 37676.0 703.689 4 6 4 0 38861.4 689.627 1 6 -4 1 29128.2 755.653 4 6 4 1 30783.3 924.840 4 6 -4 2 36186.8 981.761 4 6 4 2 36774.4 1079.80 4 6 -4 3 15115.7 735.692 4 6 4 3 14436.9 755.821 4 6 -4 4 5293.52 496.086 4 6 4 4 6062.11 554.736 4 6 -4 5 13547.3 893.019 4 6 4 5 13544.7 923.531 4 6 6 -5 6758.37 663.388 3 6 -6 -5 6783.56 668.726 3 6 6 -4 35519.4 1338.30 3 6 -6 -4 34602.3 1310.48 3 6 6 -3 6220.43 485.061 3 6 -6 -3 5934.27 459.906 1 6 -6 -3 5932.62 462.685 3 6 6 -3 5252.94 444.251 1 6 -6 -2 25863.3 801.862 1 6 6 -2 24493.4 833.622 1 6 -6 -2 25378.0 811.800 3 6 -6 -1 44941.5 855.876 1 6 6 -1 45093.9 985.151 1 6 -6 -1 45997.2 899.327 3 6 -6 0 6174.07 280.932 4 6 6 0 5965.33 322.263 1 6 -6 1 15937.8 560.382 4 6 6 1 15989.1 745.282 4 6 -6 2 37228.3 1017.06 4 6 6 2 39418.3 1209.39 4 6 -6 3 3822.14 376.680 4 6 6 3 4298.90 438.302 4 6 -6 4 8466.93 635.278 4 6 6 4 8961.69 705.726 4 6 -6 5 16170.9 982.572 4 6 6 5 14002.4 991.038 4 6 8 -5 12634.9 938.572 3 6 -8 -5 12456.4 932.837 3 6 8 -4 510.175 177.972 3 6 -8 -4 634.607 186.489 3 6 -8 -3 47472.8 1346.49 1 6 8 -3 47078.7 1396.63 3 6 8 -3 50449.5 1449.40 1 6 -8 -3 47271.2 1380.97 3 6 -8 -2 32819.3 969.440 1 6 8 -2 33239.4 1038.95 1 6 -8 -2 32712.4 990.551 3 6 8 -1 3992.32 325.009 1 6 -8 -1 4212.09 307.057 3 6 -8 0 61409.8 913.290 4 6 8 0 64955.8 1229.06 1 6 -8 1 31195.3 806.882 4 6 8 1 30520.2 1096.31 4 6 -8 2 1149.51 183.366 4 6 8 2 1245.98 238.373 4 6 -8 3 27418.4 1020.71 4 6 8 3 26799.4 1195.73 4 6 -8 4 8007.87 625.231 4 6 8 4 7086.64 680.305 4 6 -8 5 1652.76 306.670 4 6 8 5 1274.73 290.587 4 6 10 -5 10116.6 857.344 3 6 -10 -5 11062.0 894.534 3 6 10 -4 5589.72 568.070 3 6 -10 -4 4994.02 538.812 3 6 -10 -3 14012.4 768.815 1 6 10 -3 14733.5 820.971 1 6 -10 -3 14795.7 818.956 3 6 10 -2 27970.5 1004.44 1 6 -10 -2 30602.1 1032.08 3 6 10 -1 11141.3 595.755 1 6 -10 -1 11212.6 552.435 3 6 10 0 29698.6 926.567 1 6 -10 1 32967.7 863.537 4 6 -10 2 10027.8 556.040 4 6 10 2 9835.07 710.168 4 6 -10 3 13074.2 721.847 4 6 10 3 11935.1 838.186 4 6 -10 4 14708.1 861.885 4 6 10 4 12588.3 933.234 4 6 -10 5 2781.00 418.916 4 6 10 5 1969.98 373.417 4 6 12 -5 5975.12 692.843 3 6 -12 -5 5286.53 634.744 3 6 12 -4 22626.5 1206.94 3 6 -12 -4 19801.3 1113.44 3 6 -12 -3 4701.14 491.688 3 6 12 -2 20837.7 940.454 1 6 -12 -2 20140.0 908.000 3 6 12 -1 40353.1 1230.02 1 6 -12 -1 38779.9 1148.15 3 6 12 0 11360.1 633.081 1 6 -12 1 9193.37 474.350 4 6 -12 2 18401.5 782.013 4 6 -12 3 6045.98 508.608 4 6 -12 4 3518.59 428.398 4 6 -12 5 9096.02 746.744 4 6 14 -5 10911.6 936.456 3 6 -14 -5 14322.0 1077.54 3 6 14 -4 7557.34 725.982 3 6 -14 -4 9436.84 802.872 3 6 -14 -3 14086.9 900.846 3 6 14 -2 12982.6 797.733 1 6 -14 -2 12985.3 780.578 3 6 14 -1 15945.0 839.687 1 6 -14 -1 14891.6 760.475 3 6 14 0 24372.9 997.014 1 6 -14 1 12267.4 575.485 4 6 -14 2 14822.3 734.567 4 6 -14 3 16090.6 855.440 4 6 -14 4 7542.71 650.674 4 6 16 -4 8063.35 762.357 3 6 -16 -4 8896.69 819.650 3 6 -16 -3 4493.73 537.038 3 6 -16 -2 16274.8 933.044 3 6 16 -1 13176.0 810.151 1 6 16 0 8760.35 645.494 1 6 -16 1 15481.9 681.064 4 6 -16 2 10356.3 639.109 4 6 -16 3 5931.95 539.102 4 6 -16 4 8470.91 696.257 4 6 -18 -4 1347.62 329.553 3 6 18 -4 691.666 242.302 3 6 -18 -3 22404.4 1245.88 3 6 -18 -2 24017.7 1208.56 3 6 -18 2 885.725 186.215 4 6 -18 3 7223.11 620.590 4 6 -18 4 5168.60 551.445 4 6 -20 -4 3536.37 548.830 3 6 -20 -3 6989.14 726.808 3 6 -20 -2 6698.61 667.600 3 6 -20 2 3629.69 404.615 4 6 -20 3 8581.39 692.200 4 6 -22 -3 1494.24 330.977 3 6 -22 3 1599.74 316.720 4 7 1 -5 8954.56 766.007 3 7 -1 -5 9987.42 807.774 3 7 1 -4 33673.4 1306.45 3 7 -1 -4 32630.7 1259.65 3 7 1 -3 7274.11 494.276 1 7 -1 -3 7179.87 491.236 1 7 1 -3 8233.49 539.942 3 7 -1 -3 8098.03 528.340 3 7 1 -2 23588.5 738.108 1 7 -1 -2 21895.7 701.301 1 7 1 -2 26129.5 772.572 3 7 -1 -2 24396.4 745.432 3 7 -1 -1 35130.4 670.870 1 7 1 -1 36922.5 730.966 1 7 -1 0 7084.14 367.689 4 7 1 0 6159.42 389.681 4 7 -1 1 23182.2 753.886 4 7 1 1 24044.2 787.950 4 7 -1 2 26502.1 915.532 4 7 1 2 27274.4 941.747 4 7 -1 3 5618.04 480.155 4 7 1 3 5150.84 466.976 4 7 -1 4 8076.89 650.129 4 7 1 4 8560.25 659.313 4 7 -1 5 13455.8 906.987 4 7 1 5 15004.9 963.036 4 7 3 -5 12573.2 917.905 3 7 -3 -5 10812.6 846.844 3 7 3 -4 17964.4 952.570 3 7 -3 -4 17604.4 928.605 3 7 3 -3 15882.7 746.040 1 7 3 -3 15923.2 766.849 3 7 -3 -3 16324.0 753.421 3 7 -3 -3 14920.1 727.483 1 7 3 -2 57803.2 1198.90 3 7 -3 -2 57386.0 1163.40 3 7 -3 -2 57355.2 1172.60 1 7 3 -2 55723.2 1183.46 1 7 3 -1 24542.4 652.481 1 7 -3 -1 20806.4 528.391 1 7 -3 0 40187.4 813.589 4 7 3 0 40746.6 1083.19 4 7 -3 1 57312.4 1153.00 4 7 3 1 59118.3 1337.47 4 7 -3 2 7962.69 493.891 4 7 3 2 7898.12 519.763 4 7 -3 3 14274.3 758.630 4 7 3 3 14254.1 786.674 4 7 -3 4 7391.00 617.771 4 7 3 4 8437.40 675.914 4 7 -3 5 1104.64 265.534 4 7 3 5 866.876 247.841 4 7 5 -5 3407.53 486.331 3 7 -5 -5 3419.53 477.934 3 7 5 -4 13153.4 827.530 3 7 -5 -4 12264.3 785.377 3 7 -5 -3 34640.6 1121.63 1 7 5 -3 35358.3 1166.14 3 7 -5 -3 34022.3 1127.39 3 7 5 -3 36181.1 1167.79 1 7 -5 -2 7732.74 442.972 1 7 5 -2 7923.68 465.466 3 7 -5 -2 7212.82 426.806 3 7 5 -2 7454.00 456.072 1 7 -5 -1 21453.8 563.268 1 7 5 -1 22740.8 678.637 1 7 -5 0 50431.0 892.494 4 7 -5 1 9703.63 469.080 4 7 5 1 8944.55 594.454 4 7 -5 2 14325.2 658.003 4 7 5 2 13662.0 739.309 4 7 -5 3 37005.9 1222.74 4 7 5 3 37367.5 1336.06 4 7 -5 4 4893.80 499.971 4 7 5 4 5004.15 544.673 4 7 -5 5 5065.99 560.804 4 7 5 5 5182.57 614.691 4 7 7 -5 11469.3 903.135 3 7 -7 -5 11747.0 906.290 3 7 7 -4 15142.6 909.439 3 7 -7 -4 15095.5 900.981 3 7 7 -3 6573.37 522.517 3 7 -7 -3 6290.52 494.744 1 7 7 -3 5847.98 492.849 1 7 -7 -3 5892.61 490.765 3 7 7 -2 28037.4 943.193 1 7 -7 -2 26969.7 875.659 3 7 -7 -2 27090.0 847.119 1 7 -7 -1 21240.5 606.140 1 7 7 -1 21263.1 739.170 1 7 -7 1 19684.3 670.969 4 7 7 1 19054.6 893.709 4 7 -7 2 12929.7 635.914 4 7 7 2 12284.1 765.324 4 7 -7 3 10002.9 640.968 4 7 7 3 9225.36 717.510 4 7 -7 4 8134.27 653.016 4 7 7 4 7087.50 697.708 4 7 -7 5 5750.94 592.991 4 7 7 5 4664.27 593.596 4 7 9 -5 20434.3 1224.02 3 7 -9 -5 19507.0 1197.02 3 7 9 -4 16957.9 1002.33 3 7 -9 -4 16049.7 957.513 3 7 9 -3 1977.84 309.332 3 7 -9 -3 1826.78 284.844 3 7 -9 -3 1528.53 245.274 1 7 9 -3 2413.59 327.737 1 7 9 -2 43736.3 1247.39 1 7 -9 -2 43822.7 1149.92 1 7 -9 -2 45647.5 1224.63 3 7 9 -1 37734.7 1080.14 1 7 -9 1 39221.1 974.342 4 7 -9 2 16698.2 739.248 4 7 9 2 16615.1 946.343 4 7 -9 3 3875.22 410.721 4 7 9 3 2888.12 422.691 4 7 -9 4 11898.3 801.205 4 7 9 4 11157.6 899.093 4 7 11 -5 1458.65 346.850 3 7 -11 -5 1779.41 362.168 3 7 11 -4 15939.5 1018.88 3 7 -11 -4 17865.8 1055.33 3 7 -11 -3 23474.3 1074.18 3 7 11 -2 6845.12 530.590 1 7 -11 -2 7300.77 502.669 1 7 11 -1 21760.2 898.011 1 7 -11 1 8571.05 469.062 4 7 -11 2 19447.8 824.051 4 7 -11 3 10342.6 678.243 4 7 -11 4 3070.47 411.767 4 7 13 -5 6262.93 715.862 3 7 -13 -5 7790.85 794.831 3 7 13 -4 7826.74 742.150 3 7 -13 -4 8763.15 775.824 3 7 -13 -3 15966.6 935.628 3 7 13 -2 16667.4 888.418 1 7 13 -1 11561.7 698.096 1 7 -13 1 18757.8 716.387 4 7 -13 2 7377.85 528.376 4 7 -13 3 15970.4 869.650 4 7 -13 4 6654.44 621.615 4 7 15 -4 5187.15 621.664 3 7 -15 -4 4982.78 604.935 3 7 -15 -3 9117.43 745.940 3 7 15 -1 3608.32 413.257 1 7 -15 2 6985.64 528.145 4 7 -15 3 7817.32 625.627 4 7 -15 4 4963.02 538.079 4 7 17 -4 17601.4 1152.19 3 7 -17 -4 18010.2 1199.52 3 7 -17 -3 4014.45 524.098 3 7 -17 2 21333.0 956.595 4 7 -17 3 2253.25 347.302 4 7 -17 4 1283.47 263.999 4 7 -19 -4 7141.95 779.602 3 7 -19 3 2824.83 391.435 4 8 0 -5 4432.71 547.629 3 8 0 -4 6853.39 592.719 3 8 0 -3 37449.4 1150.42 1 8 0 -3 40198.1 1225.69 3 8 0 -2 1912.11 212.325 1 8 0 0 38060.6 1027.50 4 8 0 1 5672.44 407.641 4 8 0 2 10513.4 613.563 4 8 0 3 43525.1 1404.23 4 8 0 4 4360.69 492.927 4 8 2 -5 4778.68 564.650 3 8 -2 -5 4492.56 553.521 3 8 2 -4 26682.7 1198.25 3 8 -2 -4 25387.4 1151.30 3 8 2 -3 9442.20 583.421 1 8 -2 -3 9809.25 586.191 1 8 2 -3 9829.45 609.461 3 8 -2 -3 9960.85 602.233 3 8 -2 -2 15953.3 613.286 1 8 2 -2 15840.1 636.713 1 8 -2 0 14760.1 572.566 4 8 2 0 13195.1 644.361 4 8 -2 1 16007.0 664.551 4 8 2 1 17756.9 770.292 4 8 -2 2 18092.0 803.561 4 8 2 2 18119.5 831.517 4 8 -2 3 6346.32 535.951 4 8 2 3 6073.17 538.241 4 8 -2 4 6781.27 612.643 4 8 2 4 7387.71 652.017 4 8 4 -5 13633.0 988.791 3 8 -4 -5 11846.5 895.917 3 8 4 -4 13112.0 842.966 3 8 -4 -4 14731.3 878.154 3 8 4 -3 15616.2 791.241 3 8 -4 -3 15230.0 755.831 3 8 -4 -3 13644.8 707.666 1 8 4 -3 16468.2 796.672 1 8 4 -2 38950.4 1047.68 1 8 -4 1 41546.6 1055.72 4 8 4 1 38004.2 1226.29 4 8 -4 2 11732.0 636.796 4 8 4 2 13313.4 756.382 4 8 -4 3 1809.63 277.890 4 8 4 3 2321.25 347.712 4 8 -4 4 13802.1 878.729 4 8 4 4 15227.5 981.429 4 8 6 -5 13724.6 1001.85 3 8 -6 -5 13006.2 959.333 3 8 6 -4 7735.54 656.255 3 8 -6 -4 8677.65 692.816 3 8 -6 -3 14560.0 751.895 1 8 6 -3 14688.5 789.357 3 8 -6 -3 16240.3 812.120 3 8 6 -3 13445.6 742.753 1 8 6 -2 21307.6 817.806 3 8 6 -2 20035.2 797.467 1 8 -6 1 29487.2 879.212 4 8 6 1 26558.6 1087.93 4 8 -6 2 6521.38 479.320 4 8 6 2 6424.06 575.130 4 8 -6 3 15682.0 842.172 4 8 6 3 14227.8 922.189 4 8 -6 4 11930.8 823.608 4 8 6 4 11818.2 915.514 4 8 8 -5 3012.57 465.845 3 8 -8 -5 2733.66 452.589 3 8 8 -4 24873.3 1222.27 3 8 -8 -4 27521.1 1258.35 3 8 -8 -3 15121.6 791.292 1 8 8 -3 16179.2 868.999 3 8 8 -2 6028.47 459.368 1 8 -8 1 13670.6 599.608 4 8 -8 2 22442.3 892.838 4 8 8 2 21413.1 1093.38 4 8 -8 3 5712.85 514.209 4 8 8 3 4911.83 562.381 4 8 -8 4 7296.09 653.304 4 8 8 4 5461.07 634.388 4 8 10 -5 3019.80 493.435 3 8 -10 -5 2360.10 422.048 3 8 10 -4 11764.2 872.850 3 8 -10 -4 10480.8 813.010 3 8 10 -3 24859.7 1145.29 3 8 10 -2 4792.47 439.434 1 8 -10 2 7676.52 533.921 4 8 -10 3 15932.0 869.957 4 8 10 3 14656.7 1015.10 4 8 -10 4 1712.63 303.385 4 8 10 4 845.243 247.916 4 8 12 -5 11407.9 962.802 3 8 -12 -5 10467.5 915.476 3 8 12 -4 3966.49 536.099 3 8 -12 -4 4883.07 578.042 3 8 12 -3 8693.92 712.425 3 8 -12 2 9088.30 590.056 4 8 -12 3 7928.20 624.574 4 8 -12 4 8208.90 696.063 4 8 14 -4 11894.0 930.361 3 8 -14 2 11483.5 678.079 4 8 -14 3 1684.28 298.166 4 8 -14 4 10177.1 791.062 4 8 16 -4 3275.10 510.362 3 8 -16 3 13036.2 832.580 4 9 1 -5 17083.0 1094.02 3 9 -1 -5 16909.8 1088.50 3 9 1 -4 2215.79 342.730 3 9 1 0 14321.3 701.036 4 9 -1 1 37869.8 1127.35 4 9 1 1 40850.3 1248.46 4 9 -1 2 4805.83 445.427 4 9 1 2 3679.53 395.095 4 9 -1 3 7292.13 602.554 4 9 1 3 6908.37 596.087 4 9 -1 4 17978.8 1030.07 4 9 1 4 17271.8 1042.41 4 9 3 -5 2176.07 385.922 3 9 -3 -5 2039.79 357.391 3 9 3 -4 22280.1 1133.47 3 9 -3 1 1118.53 188.380 4 9 3 1 1576.33 263.914 4 9 -3 2 23007.5 950.647 4 9 3 2 24880.3 1091.91 4 9 -3 3 6309.12 566.196 4 9 3 3 7069.43 638.651 4 9 -3 4 1064.74 247.283 4 9 3 4 1337.50 313.527 4 9 5 -5 9502.33 839.606 3 9 5 -4 19407.8 1067.50 3 9 -5 1 11300.2 586.879 4 9 5 1 10165.5 694.435 4 9 -5 2 21440.3 917.136 4 9 5 2 19330.0 1030.49 4 9 -5 3 8148.43 633.365 4 9 5 3 7343.48 689.641 4 9 -5 4 5890.46 598.120 4 9 5 4 4613.17 582.266 4 9 7 -5 6965.73 737.727 3 9 7 -4 2759.26 439.421 3 9 -7 2 13919.4 736.781 4 9 7 2 13976.0 912.472 4 9 -7 3 7372.18 607.130 4 9 7 3 6723.83 678.303 4 9 -7 4 7233.19 665.318 4 9 7 4 5634.25 663.818 4 9 9 -5 8955.00 844.446 3 9 9 -4 5977.06 626.590 3 9 -9 2 6775.37 517.179 4 9 -9 3 11744.5 774.346 4 9 9 3 9143.11 821.388 4 9 -9 4 8746.09 731.568 4 9 9 4 8754.34 839.624 4 9 11 -4 6757.79 689.059 3 9 -11 2 4175.72 415.343 4 9 -11 3 2090.36 331.314 4 9 -11 4 8908.75 728.162 4 9 13 -4 14449.7 1033.19 3 9 -13 3 5950.88 558.696 4 9 15 -4 7090.73 730.261 3 10 0 1 8976.54 629.802 4 10 0 2 38837.3 1377.28 4 10 0 3 204.434 116.621 4 10 0 4 3604.92 491.428 4 10 -2 1 8020.72 557.561 4 10 2 1 8555.31 642.132 4 10 -2 2 10239.8 674.713 4 10 2 2 10543.0 763.573 4 10 -2 3 11786.7 800.011 4 10 2 3 9553.39 779.041 4 10 -2 4 3865.77 497.735 4 10 2 4 3225.61 503.206 4 10 4 1 10731.5 749.536 4 10 -4 2 1696.89 276.928 4 10 4 2 1336.56 260.010 4 10 -4 3 12389.6 812.484 4 10 4 3 11375.7 889.858 4 10 -4 4 5591.12 585.715 4 10 4 4 4261.26 574.041 4 10 -6 2 10108.1 663.928 4 10 6 2 10159.6 813.384 4 10 -6 3 4833.81 517.674 4 10 6 3 4941.63 597.167 4 10 -6 4 7269.84 670.950 4 10 6 4 5774.29 672.691 4 10 -8 2 15249.8 818.715 4 10 -8 3 8492.15 690.384 4 10 -10 3 1347.49 267.284 4 11 1 1 2099.96 325.837 4 11 -1 2 5397.54 555.635 4 11 1 2 4271.32 522.529 4 11 -1 3 14215.2 955.473 4 11 1 3 11786.8 920.738 4 11 -3 2 7350.77 619.513 4 11 3 2 6186.96 633.314 4 11 -3 3 2617.83 396.238 4 11 3 3 2440.15 426.763 4 11 5 2 13333.0 955.763 4 11 -5 3 2971.09 409.105 4 11 5 3 2589.81 440.412 4 11 -7 3 6718.53 615.842 4 12 0 2 4186.90 532.483 4 12 0 3 5082.00 627.034 4 12 2 2 8563.56 773.883 4 12 -2 3 3581.42 525.195 4 12 2 3 2232.49 403.557 4 12 4 3 6185.47 701.103 4 0 0 0 0.00 0.00 0 TITL GdCOB13-kT in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.094188 16.013347 3.556823 90.0000 101.2536 90.0000 ZERR 2.00 0.000358 0.000400 0.000090 0.0000 0.0030 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Gd UNIT 6.00 20.00 8.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 64431 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Gd-X Gd -0.00197(2) 0.0000 -0.00146(2) 0.00785(7) Uani 0.9679(18) 2 d S T P . . Ca-Y Ca -0.36047(9) -0.11269(4) 0.32689(17) 0.00725(18) Uani 0.9716(12) 1 d . . P . . Ca-Z Ca 0.25977(10) 0.18150(5) -0.34743(18) 0.0101(2) Uani 0.9970(15) 1 d . . P . . Ca-X Ca -0.00197(2) 0.0000 -0.00146(2) 0.00785(7) Uani 0.0321(18) 2 d S T P . . Gd-Y Gd -0.36047(9) -0.11269(4) 0.32689(17) 0.00725(18) Uani 0.0284(12) 1 d . . P . . Gd-Z Gd 0.25977(10) 0.18150(5) -0.34743(18) 0.0101(2) Uani 0.0030(15) 1 d . . P . . O1 O -0.1757(6) 0.0000 0.4180(12) 0.0059(7) Uani 1 2 d S T P . . O2 O 0.2010(7) 0.0000 -0.3956(14) 0.0133(9) Uani 1 2 d S T P . . O3 O 0.0846(4) 0.14286(17) 0.0765(7) 0.0100(5) Uani 1 1 d . . . . . O4 O -0.5336(4) -0.23115(17) 0.2766(8) 0.0128(5) Uani 1 1 d . . . . . O5 O -0.2098(4) -0.17201(18) -0.1157(7) 0.0133(5) Uani 1 1 d . . . . . O6 O 0.4596(4) 0.07453(16) -0.2511(7) 0.0105(5) Uani 1 1 d . . . . . B1 B 0.3738(8) 0.0000 -0.2998(14) 0.0066(9) Uani 1 2 d S T P . . B2 B -0.5524(5) -0.3057(2) 0.0806(10) 0.0066(6) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Gd-X 0.00680(12) 0.01112(9) 0.00577(8) 0.000 0.00161(6) 0.000 Ca-Y 0.0069(4) 0.0079(2) 0.0070(2) 0.00009(17) 0.0015(2) -0.0004(2) Ca-Z 0.0095(4) 0.0135(3) 0.0077(3) -0.0008(2) 0.0027(2) -0.0008(3) Ca-X 0.00680(12) 0.01112(9) 0.00577(8) 0.000 0.00161(6) 0.000 Gd-Y 0.0069(4) 0.0079(2) 0.0070(2) 0.00009(17) 0.0015(2) -0.0004(2) Gd-Z 0.0095(4) 0.0135(3) 0.0077(3) -0.0008(2) 0.0027(2) -0.0008(3) O1 0.004(2) 0.0090(14) 0.0045(13) 0.000 0.0005(12) 0.000 O2 0.007(2) 0.023(2) 0.0102(17) 0.000 0.0015(15) 0.000 O3 0.0106(14) 0.0102(10) 0.0100(10) 0.0010(8) 0.0042(9) 0.0030(10) O4 0.0147(15) 0.0105(10) 0.0152(11) -0.0052(9) 0.0077(10) -0.0042(10) O5 0.0114(15) 0.0187(12) 0.0091(10) -0.0001(9) 0.0002(9) 0.0051(11) O6 0.0124(14) 0.0090(10) 0.0106(10) -0.0005(8) 0.0035(9) -0.0035(10) B1 0.007(3) 0.0071(17) 0.0056(17) 0.000 0.0013(16) 0.000 B2 0.0048(19) 0.0083(12) 0.0065(12) 0.0010(10) 0.0003(11) -0.0038(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 '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' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Gd-X O1 104.4(2) . 1_554 O1 Gd-X O2 174.9(2) . . O1 Gd-X O2 80.69(17) 1_554 . O1 Gd-X O3 97.49(7) . . O1 Gd-X O3 102.81(7) 1_554 . O2 Gd-X O3 81.19(7) . . O1 Gd-X O3 97.49(7) . 2 O1 Gd-X O3 102.81(7) 1_554 2 O2 Gd-X O3 81.19(7) . 2 O3 Gd-X O3 145.91(14) . 2 O1 Gd-X O2 79.27(17) . 1_556 O1 Gd-X O2 176.3(2) 1_554 1_556 O2 Gd-X O2 95.6(2) . 1_556 O3 Gd-X O2 76.49(7) . 1_556 O3 Gd-X O2 76.49(7) 2 1_556 O1 Gd-X Ca-X 37.98(12) . 1_556 O1 Gd-X Ca-X 142.40(12) 1_554 1_556 O2 Gd-X Ca-X 136.91(13) . 1_556 O3 Gd-X Ca-X 86.63(6) . 1_556 O3 Gd-X Ca-X 86.63(6) 2 1_556 O2 Gd-X Ca-X 41.29(13) 1_556 1_556 O1 Gd-X Gd-X 37.98(12) . 1_556 O1 Gd-X Gd-X 142.40(12) 1_554 1_556 O2 Gd-X Gd-X 136.91(13) . 1_556 O3 Gd-X Gd-X 86.63(6) . 1_556 O3 Gd-X Gd-X 86.63(6) 2 1_556 O2 Gd-X Gd-X 41.29(13) 1_556 1_556 Ca-X Gd-X Gd-X 0.0 1_556 1_556 O1 Gd-X Ca-X 142.02(12) . 1_554 O1 Gd-X Ca-X 37.60(12) 1_554 1_554 O2 Gd-X Ca-X 43.09(13) . 1_554 O3 Gd-X Ca-X 93.37(6) . 1_554 O3 Gd-X Ca-X 93.37(6) 2 1_554 O2 Gd-X Ca-X 138.71(13) 1_556 1_554 Ca-X Gd-X Ca-X 180.0 1_556 1_554 Gd-X Gd-X Ca-X 180.0 1_556 1_554 O1 Gd-X Gd-X 142.02(12) . 1_554 O1 Gd-X Gd-X 37.60(12) 1_554 1_554 O2 Gd-X Gd-X 43.09(13) . 1_554 O3 Gd-X Gd-X 93.37(6) . 1_554 O3 Gd-X Gd-X 93.37(6) 2 1_554 O2 Gd-X Gd-X 138.71(13) 1_556 1_554 Ca-X Gd-X Gd-X 180.0 1_556 1_554 Gd-X Gd-X Gd-X 180.0 1_556 1_554 Ca-X Gd-X Gd-X 0.0 1_554 1_554 O1 Gd-X Gd-Y 34.63(7) . 2 O1 Gd-X Gd-Y 84.51(11) 1_554 2 O2 Gd-X Gd-Y 147.90(6) . 2 O3 Gd-X Gd-Y 74.54(7) . 2 O3 Gd-X Gd-Y 130.09(7) 2 2 O2 Gd-X Gd-Y 98.73(11) 1_556 2 Ca-X Gd-X Gd-Y 62.769(9) 1_556 2 Gd-X Gd-X Gd-Y 62.769(9) 1_556 2 Ca-X Gd-X Gd-Y 117.231(9) 1_554 2 Gd-X Gd-X Gd-Y 117.231(9) 1_554 2 O1 Gd-X Ca-Y 34.63(7) . 2 O1 Gd-X Ca-Y 84.51(11) 1_554 2 O2 Gd-X Ca-Y 147.90(6) . 2 O3 Gd-X Ca-Y 74.54(7) . 2 O3 Gd-X Ca-Y 130.09(7) 2 2 O2 Gd-X Ca-Y 98.73(11) 1_556 2 Ca-X Gd-X Ca-Y 62.769(9) 1_556 2 Gd-X Gd-X Ca-Y 62.769(9) 1_556 2 Ca-X Gd-X Ca-Y 117.231(9) 1_554 2 Gd-X Gd-X Ca-Y 117.231(9) 1_554 2 Gd-Y Gd-X Ca-Y 0.0 2 2 O5 Ca-Y O1 88.98(12) 1_556 . O5 Ca-Y O4 86.59(11) 1_556 . O1 Ca-Y O4 175.55(13) . . O5 Ca-Y O6 169.94(11) 1_556 2_455 O1 Ca-Y O6 101.04(12) . 2_455 O4 Ca-Y O6 83.39(10) . 2_455 O5 Ca-Y O6 81.34(10) 1_556 2_456 O1 Ca-Y O6 99.78(12) . 2_456 O4 Ca-Y O6 79.91(10) . 2_456 O6 Ca-Y O6 97.72(11) 2_455 2_456 O5 Ca-Y O5 98.68(11) 1_556 . O1 Ca-Y O5 90.19(13) . . O4 Ca-Y O5 90.13(10) . . O6 Ca-Y O5 80.50(9) 2_455 . O6 Ca-Y O5 170.03(11) 2_456 . O5 Ca-Y B2 75.54(10) 1_556 4_545 O1 Ca-Y B2 80.50(12) . 4_545 O4 Ca-Y B2 98.02(11) . 4_545 O6 Ca-Y B2 104.95(10) 2_455 4_545 O6 Ca-Y B2 156.88(10) 2_456 4_545 O5 Ca-Y B2 25.01(10) . 4_545 O5 Ca-Y B1 98.98(11) 1_556 1_456 O1 Ca-Y B1 88.37(12) . 1_456 O4 Ca-Y B1 92.67(10) . 1_456 O6 Ca-Y B1 82.41(11) 2_455 1_456 O6 Ca-Y B1 21.24(9) 2_456 1_456 O5 Ca-Y B1 162.24(10) . 1_456 B2 Ca-Y B1 167.61(12) 4_545 1_456 O5 Ca-Y Ca-Y 41.19(7) 1_556 1_556 O1 Ca-Y Ca-Y 89.21(11) . 1_556 O4 Ca-Y Ca-Y 87.69(7) . 1_556 O6 Ca-Y Ca-Y 138.75(7) 2_455 1_556 O6 Ca-Y Ca-Y 41.03(7) 2_456 1_556 O5 Ca-Y Ca-Y 139.88(7) . 1_556 B2 Ca-Y Ca-Y 116.17(7) 4_545 1_556 B1 Ca-Y Ca-Y 57.81(8) 1_456 1_556 O5 Ca-Y Gd-Y 41.19(7) 1_556 1_556 O1 Ca-Y Gd-Y 89.21(11) . 1_556 O4 Ca-Y Gd-Y 87.69(7) . 1_556 O6 Ca-Y Gd-Y 138.75(7) 2_455 1_556 O6 Ca-Y Gd-Y 41.03(7) 2_456 1_556 O5 Ca-Y Gd-Y 139.88(7) . 1_556 B2 Ca-Y Gd-Y 116.17(7) 4_545 1_556 B1 Ca-Y Gd-Y 57.81(8) 1_456 1_556 Ca-Y Ca-Y Gd-Y 0.00(3) 1_556 1_556 O5 Ca-Y Ca-Y 138.81(7) 1_556 1_554 O1 Ca-Y Ca-Y 90.79(11) . 1_554 O4 Ca-Y Ca-Y 92.31(7) . 1_554 O6 Ca-Y Ca-Y 41.25(7) 2_455 1_554 O6 Ca-Y Ca-Y 138.97(7) 2_456 1_554 O5 Ca-Y Ca-Y 40.12(7) . 1_554 B2 Ca-Y Ca-Y 63.83(7) 4_545 1_554 B1 Ca-Y Ca-Y 122.19(8) 1_456 1_554 Ca-Y Ca-Y Ca-Y 180.0 1_556 1_554 Gd-Y Ca-Y Ca-Y 180.0 1_556 1_554 O5 Ca-Y Gd-Y 138.81(7) 1_556 1_554 O1 Ca-Y Gd-Y 90.79(11) . 1_554 O4 Ca-Y Gd-Y 92.31(7) . 1_554 O6 Ca-Y Gd-Y 41.25(7) 2_455 1_554 O6 Ca-Y Gd-Y 138.97(7) 2_456 1_554 O5 Ca-Y Gd-Y 40.12(7) . 1_554 B2 Ca-Y Gd-Y 63.83(7) 4_545 1_554 B1 Ca-Y Gd-Y 122.19(8) 1_456 1_554 Ca-Y Ca-Y Gd-Y 180.0 1_556 1_554 Gd-Y Ca-Y Gd-Y 180.0 1_556 1_554 Ca-Y Ca-Y Gd-Y 0.0 1_554 1_554 O6 Ca-Z O3 102.65(10) . 1_554 O6 Ca-Z O3 101.56(10) . . O3 Ca-Z O3 98.88(12) 1_554 . O6 Ca-Z O4 78.03(9) . 2_654 O3 Ca-Z O4 88.27(10) 1_554 2_654 O3 Ca-Z O4 172.73(11) . 2_654 O6 Ca-Z O5 128.58(11) . 3 O3 Ca-Z O5 123.05(10) 1_554 3 O3 Ca-Z O5 93.96(10) . 3 O4 Ca-Z O5 80.90(10) 2_654 3 O6 Ca-Z O4 77.85(9) . 2_655 O3 Ca-Z O4 176.51(10) 1_554 2_655 O3 Ca-Z O4 84.37(9) . 2_655 O4 Ca-Z O4 88.46(10) 2_654 2_655 O5 Ca-Z O4 55.13(9) 3 2_655 O6 Ca-Z B2 98.96(11) . 2_655 O3 Ca-Z B2 147.77(10) 1_554 2_655 O3 Ca-Z B2 99.90(11) . 2_655 O4 Ca-Z B2 73.10(11) 2_654 2_655 O5 Ca-Z B2 29.71(11) 3 2_655 O4 Ca-Z B2 29.37(9) 2_655 2_655 O6 Ca-Z O4 156.58(9) . 3_554 O3 Ca-Z O4 53.96(9) 1_554 3_554 O3 Ca-Z O4 83.02(9) . 3_554 O4 Ca-Z O4 100.26(7) 2_654 3_554 O5 Ca-Z O4 73.26(9) 3 3_554 O4 Ca-Z O4 125.57(6) 2_655 3_554 B2 Ca-Z O4 102.88(10) 2_655 3_554 O6 Ca-Z B2 129.28(11) . 3_554 O3 Ca-Z B2 27.70(11) 1_554 3_554 O3 Ca-Z B2 85.25(11) . 3_554 O4 Ca-Z B2 100.68(10) 2_654 3_554 O5 Ca-Z B2 100.42(10) 3 3_554 O4 Ca-Z B2 152.50(10) 2_655 3_554 B2 Ca-Z B2 129.68(7) 2_655 3_554 O4 Ca-Z B2 27.51(9) 3_554 3_554 O6 Ca-Z O2 51.97(12) . . O3 Ca-Z O2 67.92(12) 1_554 . O3 Ca-Z O2 70.48(12) . . O4 Ca-Z O2 113.92(12) 2_654 . O5 Ca-Z O2 163.00(12) 3 . O4 Ca-Z O2 114.63(12) 2_655 . B2 Ca-Z O2 143.64(13) 2_655 . O4 Ca-Z O2 110.26(12) 3_554 . B2 Ca-Z O2 85.47(13) 3_554 . O6 Ca-Z B1 25.52(14) . . O3 Ca-Z B1 85.49(12) 1_554 . O3 Ca-Z B1 85.82(12) . . O4 Ca-Z B1 96.18(12) 2_654 . O5 Ca-Z B1 150.97(12) 3 . O4 Ca-Z B1 96.07(12) 2_655 . B2 Ca-Z B1 121.78(13) 2_655 . O4 Ca-Z B1 135.20(12) 3_554 . B2 Ca-Z B1 108.48(13) 3_554 . O2 Ca-Z B1 26.45(15) . . O6 Ca-Z B2 124.45(10) . 3 O3 Ca-Z B2 91.93(10) 1_554 3 O3 Ca-Z B2 22.90(9) . 3 O4 Ca-Z B2 156.70(10) 2_654 3 O5 Ca-Z B2 79.50(10) 3 3 O4 Ca-Z B2 90.59(9) 2_655 3 B2 Ca-Z B2 95.29(10) 2_655 3 O4 Ca-Z B2 61.94(9) 3_554 3 B2 Ca-Z B2 70.82(10) 3_554 3 O2 Ca-Z B2 87.55(13) . 3 B1 Ca-Z B2 107.07(13) . 3 Gd-X O1 Ca-X 104.4 . 1_556 Gd-X O1 Gd-X 104.4(2) . 1_556 Ca-X O1 Gd-X 0.0 1_556 1_556 Gd-X O1 Gd-Y 112.17(13) . 2 Ca-X O1 Gd-Y 113.32(12) 1_556 2 Gd-X O1 Gd-Y 113.32(12) 1_556 2 Gd-X O1 Ca-Y 112.17(13) . 2 Ca-X O1 Ca-Y 113.32(12) 1_556 2 Gd-X O1 Ca-Y 113.32(12) 1_556 2 Gd-Y O1 Ca-Y 0.0 2 2 Gd-X O1 Ca-Y 112.17(13) . . Ca-X O1 Ca-Y 113.32(12) 1_556 . Gd-X O1 Ca-Y 113.32(12) 1_556 . Gd-Y O1 Ca-Y 101.8 2 . Ca-Y O1 Ca-Y 101.76(19) 2 . B1 O2 Gd-X 130.3(4) . . B1 O2 Ca-X 134.1(4) . 1_554 Gd-X O2 Ca-X 95.6 . 1_554 B1 O2 Gd-X 134.1(4) . 1_554 Gd-X O2 Gd-X 95.6(2) . 1_554 Ca-X O2 Gd-X 0.0 1_554 1_554 B1 O2 Ca-Z 80.82(11) . . Gd-X O2 Ca-Z 95.10(10) . . Ca-X O2 Ca-Z 97.16(10) 1_554 . Gd-X O2 Ca-Z 97.16(10) 1_554 . B1 O2 Gd-Z 80.82(11) . 2 Gd-X O2 Gd-Z 95.10(10) . 2 Ca-X O2 Gd-Z 97.16(10) 1_554 2 Gd-X O2 Gd-Z 97.16(10) 1_554 2 Ca-Z O2 Gd-Z 161.5 . 2 B1 O2 Ca-Z 80.82(11) . 2 Gd-X O2 Ca-Z 95.10(10) . 2 Ca-X O2 Ca-Z 97.16(10) 1_554 2 Gd-X O2 Ca-Z 97.16(10) 1_554 2 Ca-Z O2 Ca-Z 161.5(2) . 2 Gd-Z O2 Ca-Z 0.0 2 2 B2 O3 Gd-Z 100.6(2) 3 1_556 B2 O3 Ca-Z 100.6(2) 3 1_556 Gd-Z O3 Ca-Z 0.0 1_556 1_556 B2 O3 Ca-Z 115.8(2) 3 . Gd-Z O3 Ca-Z 98.9 1_556 . Ca-Z O3 Ca-Z 98.88(12) 1_556 . B2 O3 Gd-X 110.7(2) 3 . Gd-Z O3 Gd-X 117.96(11) 1_556 . Ca-Z O3 Gd-X 117.96(11) 1_556 . Ca-Z O3 Gd-X 112.19(11) . . B2 O4 Ca-Y 138.2(2) . . B2 O4 Gd-Z 122.3(2) . 2_456 Ca-Y O4 Gd-Z 98.98(10) . 2_456 B2 O4 Ca-Z 122.3(2) . 2_456 Ca-Y O4 Ca-Z 98.98(10) . 2_456 Gd-Z O4 Ca-Z 0.0 2_456 2_456 B2 O4 Gd-Z 81.1(2) . 2_455 Ca-Y O4 Gd-Z 95.28(10) . 2_455 Gd-Z O4 Gd-Z 88.46(10) 2_456 2_455 Ca-Z O4 Gd-Z 88.46(10) 2_456 2_455 B2 O4 Ca-Z 81.1(2) . 2_455 Ca-Y O4 Ca-Z 95.28(10) . 2_455 Gd-Z O4 Ca-Z 88.5 2_456 2_455 Ca-Z O4 Ca-Z 88.46(10) 2_456 2_455 Gd-Z O4 Ca-Z 0.0 2_455 2_455 B2 O4 Ca-Z 79.2(2) . 3_446 Ca-Y O4 Ca-Z 86.02(10) . 3_446 Gd-Z O4 Ca-Z 119.6 2_456 3_446 Ca-Z O4 Ca-Z 119.60(11) 2_456 3_446 Gd-Z O4 Ca-Z 151.4 2_455 3_446 Ca-Z O4 Ca-Z 151.43(11) 2_455 3_446 B2 O4 Gd-Z 79.2(2) . 3_446 Ca-Y O4 Gd-Z 86.02(10) . 3_446 Gd-Z O4 Gd-Z 119.60(11) 2_456 3_446 Ca-Z O4 Gd-Z 119.60(11) 2_456 3_446 Gd-Z O4 Gd-Z 151.43(11) 2_455 3_446 Ca-Z O4 Gd-Z 151.43(11) 2_455 3_446 Ca-Z O4 Gd-Z 0.00(4) 3_446 3_446 B2 O5 Gd-Y 145.2(3) 4_545 1_554 B2 O5 Ca-Y 145.2(3) 4_545 1_554 Gd-Y O5 Ca-Y 0.0 1_554 1_554 B2 O5 Ca-Y 108.2(2) 4_545 . Gd-Y O5 Ca-Y 98.7 1_554 . Ca-Y O5 Ca-Y 98.68(11) 1_554 . B2 O5 Ca-Z 86.9(2) 4_545 3_445 Gd-Y O5 Ca-Z 95.84(10) 1_554 3_445 Ca-Y O5 Ca-Z 95.84(10) 1_554 3_445 Ca-Y O5 Ca-Z 124.67(13) . 3_445 B2 O5 Gd-Z 86.9(2) 4_545 3_445 Gd-Y O5 Gd-Z 95.84(10) 1_554 3_445 Ca-Y O5 Gd-Z 95.84(10) 1_554 3_445 Ca-Y O5 Gd-Z 124.67(13) . 3_445 Ca-Z O5 Gd-Z 0.00(3) 3_445 3_445 B1 O6 Ca-Z 107.4(3) . . B1 O6 Gd-Y 123.1(3) . 2_655 Ca-Z O6 Gd-Y 103.32(10) . 2_655 B1 O6 Ca-Y 123.1(3) . 2_655 Ca-Z O6 Ca-Y 103.32(10) . 2_655 Gd-Y O6 Ca-Y 0.0 2_655 2_655 B1 O6 Ca-Y 120.2(3) . 2_654 Ca-Z O6 Ca-Y 102.23(10) . 2_654 Gd-Y O6 Ca-Y 97.7 2_655 2_654 Ca-Y O6 Ca-Y 97.72(11) 2_655 2_654 B1 O6 Gd-Y 120.2(3) . 2_654 Ca-Z O6 Gd-Y 102.23(10) . 2_654 Gd-Y O6 Gd-Y 97.72(11) 2_655 2_654 Ca-Y O6 Gd-Y 97.72(11) 2_655 2_654 Ca-Y O6 Gd-Y 0.00(3) 2_654 2_654 O2 B1 O6 119.8(3) . 2 O2 B1 O6 119.8(3) . . O6 B1 O6 120.5(5) 2 . O2 B1 Ca-Z 72.74(11) . . O6 B1 Ca-Z 167.4(4) 2 . O6 B1 Ca-Z 47.04(18) . . O2 B1 Gd-Z 72.74(11) . 2 O6 B1 Gd-Z 47.04(18) 2 2 O6 B1 Gd-Z 167.4(4) . 2 Ca-Z B1 Gd-Z 145.4 . 2 O2 B1 Ca-Z 72.74(11) . 2 O6 B1 Ca-Z 47.04(18) 2 2 O6 B1 Ca-Z 167.4(4) . 2 Ca-Z B1 Ca-Z 145.4(2) . 2 Gd-Z B1 Ca-Z 0.0 2 2 O2 B1 Ca-Y 128.0(3) . 2_654 O6 B1 Ca-Y 100.0(3) 2 2_654 O6 B1 Ca-Y 38.6(2) . 2_654 Ca-Z B1 Ca-Y 70.60(5) . 2_654 Gd-Z B1 Ca-Y 135.91(16) 2 2_654 Ca-Z B1 Ca-Y 135.91(16) 2 2_654 O2 B1 Ca-Y 128.0(3) . 1_654 O6 B1 Ca-Y 38.6(2) 2 1_654 O6 B1 Ca-Y 100.0(3) . 1_654 Ca-Z B1 Ca-Y 135.91(16) . 1_654 Gd-Z B1 Ca-Y 70.60(5) 2 1_654 Ca-Z B1 Ca-Y 70.60(5) 2 1_654 Ca-Y B1 Ca-Y 66.74(12) 2_654 1_654 O4 B2 O5 118.8(4) . 4_445 O4 B2 O3 120.8(3) . 3_445 O5 B2 O3 120.3(3) 4_445 3_445 O4 B2 Gd-Z 69.5(2) . 2_455 O5 B2 Gd-Z 63.44(19) 4_445 2_455 O3 B2 Gd-Z 140.9(2) 3_445 2_455 O4 B2 Ca-Z 69.5(2) . 2_455 O5 B2 Ca-Z 63.44(19) 4_445 2_455 O3 B2 Ca-Z 140.9(2) 3_445 2_455 Gd-Z B2 Ca-Z 0.0 2_455 2_455 O4 B2 Ca-Z 73.3(2) . 3_446 O5 B2 Ca-Z 157.5(2) 4_445 3_446 O3 B2 Ca-Z 51.72(17) 3_445 3_446 Gd-Z B2 Ca-Z 137.7 2_455 3_446 Ca-Z B2 Ca-Z 137.66(14) 2_455 3_446 O4 B2 Gd-Z 73.3(2) . 3_446 O5 B2 Gd-Z 157.5(2) 4_445 3_446 O3 B2 Gd-Z 51.72(17) 3_445 3_446 Gd-Z B2 Gd-Z 137.66(14) 2_455 3_446 Ca-Z B2 Gd-Z 137.66(14) 2_455 3_446 Ca-Z B2 Gd-Z 0.00(4) 3_446 3_446 O4 B2 Ca-Y 103.8(2) . 4_445 O5 B2 Ca-Y 46.75(17) 4_445 4_445 O3 B2 Ca-Y 116.3(2) 3_445 4_445 Gd-Z B2 Ca-Y 94.16(13) 2_455 4_445 Ca-Z B2 Ca-Y 94.16(13) 2_455 4_445 Ca-Z B2 Ca-Y 114.11(11) 3_446 4_445 Gd-Z B2 Ca-Y 114.11(11) 3_446 4_445 O4 B2 Gd-Y 103.8(2) . 4_445 O5 B2 Gd-Y 46.75(17) 4_445 4_445 O3 B2 Gd-Y 116.3(2) 3_445 4_445 Gd-Z B2 Gd-Y 94.16(13) 2_455 4_445 Ca-Z B2 Gd-Y 94.16(13) 2_455 4_445 Ca-Z B2 Gd-Y 114.11(11) 3_446 4_445 Gd-Z B2 Gd-Y 114.11(11) 3_446 4_445 Ca-Y B2 Gd-Y 0.00(3) 4_445 4_445 O4 B2 Ca-X 153.9(3) . 3_445 O5 B2 Ca-X 79.7(2) 4_445 3_445 O3 B2 Ca-X 45.11(17) 3_445 3_445 Gd-Z B2 Ca-X 136.29(13) 2_455 3_445 Ca-Z B2 Ca-X 136.29(13) 2_455 3_445 Ca-Z B2 Ca-X 83.43(10) 3_446 3_445 Gd-Z B2 Ca-X 83.43(10) 3_446 3_445 Ca-Y B2 Ca-X 74.66(8) 4_445 3_445 Gd-Y B2 Ca-X 74.66(8) 4_445 3_445 O4 B2 Ca-Z 106.1(2) . 3_445 O5 B2 Ca-Z 118.8(2) 4_445 3_445 O3 B2 Ca-Z 41.28(16) 3_445 3_445 Gd-Z B2 Ca-Z 100.6 2_455 3_445 Ca-Z B2 Ca-Z 100.61(11) 2_455 3_445 Ca-Z B2 Ca-Z 70.82(10) 3_446 3_445 Gd-Z B2 Ca-Z 70.8 3_446 3_445 Ca-Y B2 Ca-Z 149.70(13) 4_445 3_445 Gd-Y B2 Ca-Z 149.70(13) 4_445 3_445 Ca-X B2 Ca-Z 76.39(9) 3_445 3_445 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Gd-X O1 2.241(5) . Gd-X O1 2.260(4) 1_554 Gd-X O2 2.358(5) . Gd-X O3 2.393(3) . Gd-X O3 2.393(3) 2 Gd-X O2 2.442(5) 1_556 Gd-X Ca-X 3.55681(10) 1_556 Gd-X Gd-X 3.55681(10) 1_556 Gd-X Ca-X 3.55684(10) 1_554 Gd-X Gd-X 3.55684(10) 1_554 Gd-X Gd-Y 3.7899(7) 2 Gd-X Ca-Y 3.7899(7) 2 Ca-Y O5 2.319(3) 1_556 Ca-Y O1 2.326(3) . Ca-Y O4 2.344(3) . Ca-Y O6 2.356(3) 2_455 Ca-Y O6 2.367(3) 2_456 Ca-Y O5 2.370(3) . Ca-Y B2 3.090(4) 4_545 Ca-Y B1 3.280(5) 1_456 Ca-Y Ca-Y 3.55681(9) 1_556 Ca-Y Gd-Y 3.55681(9) 1_556 Ca-Y Ca-Y 3.55683(9) 1_554 Ca-Y Gd-Y 3.55683(9) 1_554 Ca-Z O6 2.335(3) . Ca-Z O3 2.336(3) 1_554 Ca-Z O3 2.346(3) . Ca-Z O4 2.468(3) 2_654 Ca-Z O5 2.483(3) 3 Ca-Z O4 2.628(3) 2_655 Ca-Z B2 2.771(4) 2_655 Ca-Z O4 2.854(3) 3_554 Ca-Z B2 2.925(4) 3_554 Ca-Z O2 2.9447(11) . Ca-Z B1 3.044(2) . Ca-Z B2 3.201(4) 3 O1 Ca-X 2.260(4) 1_556 O1 Gd-X 2.260(4) 1_556 O1 Gd-Y 2.326(3) 2 O1 Ca-Y 2.326(3) 2 O2 B1 1.373(8) . O2 Ca-X 2.442(5) 1_554 O2 Gd-X 2.442(5) 1_554 O2 Gd-Z 2.9448(11) 2 O2 Ca-Z 2.9448(11) 2 O3 B2 1.383(5) 3 O3 Gd-Z 2.336(3) 1_556 O3 Ca-Z 2.336(3) 1_556 O4 B2 1.376(5) . O4 Gd-Z 2.468(3) 2_456 O4 Ca-Z 2.468(3) 2_456 O4 Gd-Z 2.628(3) 2_455 O4 Ca-Z 2.628(3) 2_455 O4 Ca-Z 2.854(3) 3_446 O4 Gd-Z 2.854(3) 3_446 O5 B2 1.376(5) 4_545 O5 Gd-Y 2.319(3) 1_554 O5 Ca-Y 2.319(3) 1_554 O5 Ca-Z 2.483(3) 3_445 O5 Gd-Z 2.483(3) 3_445 O6 B1 1.375(4) . O6 Gd-Y 2.356(3) 2_655 O6 Ca-Y 2.356(3) 2_655 O6 Ca-Y 2.367(3) 2_654 O6 Gd-Y 2.367(3) 2_654 B1 O6 1.375(4) 2 B1 Gd-Z 3.044(2) 2 B1 Ca-Z 3.044(2) 2 B1 Ca-Y 3.280(5) 2_654 B1 Ca-Y 3.280(5) 1_654 B2 O5 1.376(5) 4_445 B2 O3 1.383(5) 3_445 B2 Gd-Z 2.771(4) 2_455 B2 Ca-Z 2.771(4) 2_455 B2 Ca-Z 2.925(4) 3_446 B2 Gd-Z 2.925(4) 3_446 B2 Ca-Y 3.090(4) 4_445 B2 Gd-Y 3.090(4) 4_445 B2 Ca-X 3.159(4) 3_445 B2 Ca-Z 3.201(4) 3_445