#------------------------------------------------------------------------------ #$Date: 2021-09-07 15:00:03 +0100 (Tue, 07 Sep 2021) $ #$Revision: 269028 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/03/3000310.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_3000310 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 'La Ca4 O (B O3 )3' _chemical_formula_sum 'B3 Ca4 La O10' _chemical_formula_weight 491.66 _chemical_name_common 'lanthanum 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 101.369(9) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.1844(8) _cell_length_b 16.0893(10) _cell_length_c 3.6306(3) _cell_measurement_reflns_used 4358 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 42.4170 _cell_measurement_theta_min 3.6650 _cell_volume 468.70(7) _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 0.998 _diffrn_measured_fraction_theta_max 0.822 _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 0.0246 _diffrn_reflns_av_unetI/netI 0.0312 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.822 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 4458 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.675 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 42.858 _diffrn_reflns_theta_min 2.837 _exptl_absorpt_coefficient_mu 6.787 _exptl_absorpt_correction_T_max 0.613 _exptl_absorpt_correction_T_min 0.291 _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 3.484 _exptl_crystal_density_meas 3.489(5) _exptl_crystal_density_method buoyancy _exptl_crystal_F_000 464 _exptl_crystal_size_max 0.3310 _exptl_crystal_size_mid 0.2279 _exptl_crystal_size_min 0.1014 _refine_diff_density_max 1.062 _refine_diff_density_min -0.787 _refine_diff_density_rms 0.128 _refine_ls_abs_structure_details ; Flack x determined using 904 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.041(10) _refine_ls_extinction_coef 0.141(3) _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 1.035 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 2362 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0176 _refine_ls_R_factor_gt 0.0175 _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^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.0409 _reflns_Friedel_coverage 0.635 _reflns_Friedel_fraction_full 0.986 _reflns_Friedel_fraction_max 0.526 _reflns_number_gt 2350 _reflns_number_total 2362 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file LaCOB.cif _cod_data_source_block LaCOB _cod_depositor_comments 'Releasing structure 3000310 into public domain as published material.' _cod_original_sg_symbol_H-M 'C m' _cod_database_code 3000310 _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 ; LaCOB24-03-kT-V2.res created by SHELXL-2014/7 TITL LaCOB24-03-kT-V2 in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.184415 16.089329 3.630610 90.0000 101.3693 90.0000 ZERR 2.00 0.000771 0.001009 0.000288 0.0000 0.0092 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca La UNIT 6.00 20.00 8.00 2.00 L.S. 10 BOND FMAP 2 PLAN 20 ACTA sump 0.50 0.001 0.5 2 1.0 3 1.0 4 exyz La-X Ca-X exyz Ca-Z La-Z exyz CA-Y La-Y eadp La-X Ca-X eadp Ca-Z La-Z eadp Ca-Y La-Y WGHT 0.019500 EXTI 0.140969 FVAR 7.80311 0.89841 0.01899 0.03097 LA-X 4 -0.002431 0.000000 -0.004760 20.50000 0.00727 0.01392 = 0.00790 0.00000 0.00227 0.00000 CA-Y 3 0.350356 0.113708 -0.339851 -31.00000 0.00757 0.00788 = 0.00794 -0.00002 0.00150 -0.00089 CA-Z 3 -0.273511 -0.179982 0.329460 -41.00000 0.01171 0.01516 = 0.00964 -0.00082 0.00405 -0.00041 CA-X 3 -0.002431 0.000000 -0.004760 -20.50000 0.00727 0.01392 = 0.00790 0.00000 0.00227 0.00000 LA-Y 4 0.350356 0.113708 -0.339851 31.00000 0.00757 0.00788 = 0.00794 -0.00002 0.00150 -0.00089 LA-Z 4 -0.273511 -0.179982 0.329460 41.00000 0.01171 0.01516 = 0.00964 -0.00082 0.00405 -0.00041 O1 2 0.175732 0.000000 -0.420991 10.50000 0.00584 0.00714 = 0.00864 0.00000 0.00217 0.00000 O2 2 -0.218059 0.000000 0.382212 10.50000 0.00555 0.03465 = 0.01203 0.00000 0.00304 0.00000 O3 2 -0.100884 -0.148007 0.902952 11.00000 0.01076 0.01322 = 0.01242 0.00123 0.00343 0.00259 O4 2 0.528183 0.229436 -0.284027 11.00000 0.01852 0.01058 = 0.01694 -0.00617 0.00937 -0.00527 O5 2 0.192286 0.169940 0.100495 11.00000 0.01089 0.01993 = 0.01014 0.00161 0.00101 0.00644 O6 2 -0.474655 -0.074295 0.236451 11.00000 0.01572 0.00805 = 0.01197 -0.00067 0.00337 -0.00333 B1 1 -0.390342 0.000000 0.282928 10.50000 0.00481 0.00775 = 0.00745 0.00000 0.00171 0.00000 B2 1 0.539106 0.303913 -0.095209 11.00000 0.00951 0.00705 = 0.00833 0.00065 0.00283 -0.00054 HKLF 4 REM LaCOB24-03-kT-V2 in Cm REM R1 = 0.0175 for 2350 Fo > 4sig(Fo) and 0.0176 for all 2362 data REM 92 parameters refined using 3 restraints END WGHT 0.0195 0.0000 REM Highest difference peak 1.062, deepest hole -0.787, 1-sigma level 0.128 Q1 1 -0.0771 0.0000 -0.0033 10.50000 0.05 1.06 Q2 1 0.0415 0.0505 -0.0349 11.00000 0.05 0.94 Q3 1 0.0761 0.0000 -0.0103 10.50000 0.05 0.84 Q4 1 -0.0438 -0.0490 0.0346 11.00000 0.05 0.84 Q5 1 -0.0859 0.0000 -0.1609 10.50000 0.05 0.71 Q6 1 0.0022 0.0263 -0.0878 11.00000 0.05 0.64 Q7 1 -0.0510 -0.0236 0.2042 11.00000 0.05 0.56 Q8 1 0.0076 0.0000 0.2453 10.50000 0.05 0.53 Q9 1 -0.1353 -0.0713 0.9098 11.00000 0.05 0.52 Q10 1 0.0085 0.0000 -0.4167 10.50000 0.05 0.49 Q11 1 -0.0096 0.0000 -0.2384 10.50000 0.05 0.49 Q12 1 0.0411 0.0273 -0.2409 11.00000 0.05 0.49 Q13 1 -0.0514 -0.0424 -0.1950 11.00000 0.05 0.47 Q14 1 -0.2504 0.0000 -0.0529 10.50000 0.05 0.47 Q15 1 0.1395 0.1278 0.0838 11.00000 0.05 0.46 Q16 1 0.1420 0.1418 0.1470 11.00000 0.05 0.44 Q17 1 0.2606 0.0000 -0.5734 10.50000 0.05 0.44 Q18 1 0.0781 0.0000 0.1329 10.50000 0.05 0.43 Q19 1 0.3003 0.1603 -0.3099 11.00000 0.05 0.42 Q20 1 -0.1579 0.0000 0.6208 10.50000 0.05 0.41 ; _shelx_res_checksum 46635 _shelx_hkl_file ; -14 2 2 73980.2 4360.26 3 -14 4 2 123139. 5850.26 3 -14 6 1 87169.6 4830.11 3 -14 6 2 10126.7 1594.53 3 -13 1 2 55201.6 3499.93 3 -13 -1 2 55955.0 3462.67 3 -13 1 3 16020.5 1946.77 3 -13 -1 3 12201.5 1658.07 3 -13 3 1 18425.0 1951.46 3 -13 3 2 33662.1 2728.55 3 -13 -3 3 132340. 5945.48 3 -13 3 3 129087. 5940.61 3 -13 5 1 30795.3 2594.31 3 -13 5 2 100152. 5006.24 3 -13 5 3 49796.8 3579.11 3 -13 7 0 26793.6 2484.73 3 -13 7 1 73880.0 4227.59 3 -13 7 2 65979.2 4101.55 3 -13 7 3 34616.3 2998.57 3 -13 9 0 41012.7 3237.97 3 -13 9 1 108727. 5376.83 3 -13 9 2 62694.8 4032.56 3 -13 9 3 37512.0 3110.81 3 -13 11 0 5312.86 1217.72 3 -13 11 1 48093.5 3561.13 3 -13 11 2 38687.3 3193.92 3 -12 0 1 364.161 239.503 3 -12 0 2 325479. 9421.56 3 -12 0 3 76096.5 4193.08 3 -12 0 4 1124.87 522.784 3 -12 2 1 128347. 5144.38 3 -12 2 2 35837.2 2636.63 3 -12 -2 2 39022.5 2720.96 3 -12 -2 3 37668.8 2849.86 3 -12 2 3 35293.8 2796.62 3 -12 -2 4 77736.3 4558.90 3 -12 2 4 67664.8 4228.64 3 -12 4 0 44563.9 2898.53 3 -12 4 1 133637. 5362.35 3 -12 4 2 5559.44 1026.10 3 -12 4 3 36028.4 2860.80 3 -12 -4 3 36270.7 2860.06 3 -12 -4 4 112654. 5670.29 3 -12 4 4 105559. 5366.13 3 -12 6 0 80487.0 4134.74 3 -12 6 1 56899.8 3420.48 3 -12 6 2 100741. 4829.41 3 -12 -6 3 81564.9 4395.45 3 -12 6 3 77186.8 4318.49 3 -12 -6 4 59074.0 4095.08 3 -12 6 4 58093.4 3890.37 3 -12 8 -1 105876. 5209.42 3 -12 8 0 130538. 5731.97 3 -12 8 1 73990.5 4068.59 3 -12 8 2 78653.8 4291.27 3 -12 8 3 119436. 5517.99 3 -12 -8 4 45025.0 3568.12 3 -12 8 4 44573.0 3361.33 3 -12 10 -1 77614.8 4503.58 3 -12 10 0 41268.2 3308.13 3 -12 10 1 4883.95 1019.00 3 -12 10 2 83154.9 4497.89 3 -12 10 3 21295.0 2246.17 3 -12 12 -1 16330.8 2047.86 3 -12 12 0 34132.5 3052.32 3 -12 12 1 83458.6 4587.40 3 -12 12 2 54072.5 3634.00 3 -12 12 3 36509.8 2992.05 3 -12 14 0 32669.6 3038.40 3 -12 14 1 163979. 6858.64 3 -12 14 2 4715.02 1062.97 3 -11 1 1 70648.9 3414.61 3 -11 -1 1 71748.8 3373.69 3 -11 -1 2 19925.1 1801.33 3 -11 1 2 22516.0 1918.63 3 -11 -1 3 180391. 6546.99 3 -11 1 3 186070. 6668.20 3 -11 1 4 47328.2 3348.98 3 -11 -1 4 48363.3 3425.83 3 -11 -1 5 3131.03 923.291 3 -11 1 5 3191.08 950.627 3 -11 3 0 1359.42 484.099 3 -11 3 1 56066.3 3083.45 3 -11 -3 2 198092. 6512.79 3 -11 3 2 200335. 6709.85 3 -11 -3 3 5500.17 1032.45 3 -11 3 3 6533.90 1126.72 3 -11 -3 4 66614.9 4073.24 3 -11 3 4 61319.5 3810.76 3 -11 -3 5 120722. 6164.40 3 -11 5 0 78694.0 3924.64 3 -11 5 1 76229.4 3724.64 3 -11 -5 2 128276. 4944.31 3 -11 5 2 122841. 5112.40 3 -11 5 3 61281.4 3597.04 3 -11 -5 3 60642.2 3579.45 3 -11 -5 4 105644. 5339.13 3 -11 5 4 99192.7 4987.22 3 -11 7 -1 61614.2 3594.87 3 -11 7 0 110001. 4900.03 3 -11 7 1 106381. 4650.45 3 -11 7 2 104087. 4692.04 3 -11 -7 3 64086.1 3766.33 3 -11 7 3 62674.3 3679.53 3 -11 -7 4 29417.7 2757.16 3 -11 7 4 31716.8 2727.67 3 -11 9 -1 34797.8 2668.78 3 -11 9 0 90978.2 4483.46 3 -11 9 1 154398. 5937.79 3 -11 9 2 39434.9 2831.13 3 -11 9 3 51178.6 3354.12 3 -11 -9 4 114898. 5730.89 3 -11 9 4 104651. 5220.50 3 -11 11 -1 39292.9 2947.95 3 -11 11 0 104183. 4914.97 3 -11 11 1 27666.9 2395.35 3 -11 11 2 34861.2 2717.28 3 -11 11 3 115994. 5357.18 3 -11 11 4 43110.9 3233.64 3 -11 13 -1 145838. 6264.51 3 -11 13 0 14238.7 1806.22 3 -11 13 1 53794.1 3561.27 3 -11 13 2 150112. 6131.80 3 -11 13 3 14231.1 1793.79 3 -11 15 -1 57297.3 3902.46 3 -11 15 0 11093.1 1623.28 3 -11 15 1 11471.7 1625.35 3 -11 15 2 52521.4 3505.33 3 -11 15 3 18609.7 2121.21 3 -11 17 0 120183. 5746.56 3 -11 17 1 27462.4 2605.05 3 -11 17 2 322.629 226.210 3 -10 0 0 44527.4 2252.84 1 -10 0 0 47385.2 2440.32 3 -10 0 1 352235. 8665.68 1 -10 0 1 367081. 8962.06 3 -10 0 2 64131.6 3181.16 3 -10 0 3 17877.4 1790.70 3 -10 0 4 166973. 6516.87 3 -10 0 5 22624.3 2421.68 3 -10 2 0 125426. 4334.57 1 -10 2 0 145039. 4799.82 3 -10 2 1 73323.7 3303.63 3 -10 -2 1 69275.4 3104.05 3 -10 -2 1 65628.1 2927.60 1 -10 -2 2 146697. 5120.41 3 -10 2 2 147802. 5268.11 3 -10 -2 3 86555.9 4092.71 3 -10 2 3 92017.8 4206.09 3 -10 2 4 36328.8 2787.05 3 -10 -2 4 38133.2 2890.98 3 -10 -2 5 104189. 5454.90 3 -10 2 5 98001.1 5156.33 3 -10 4 -1 46401.4 2648.64 3 -10 4 0 205095. 6432.54 3 -10 -4 1 18107.1 1447.72 1 -10 4 1 20523.1 1709.35 3 -10 -4 1 19344.0 1504.91 3 -10 -4 2 103603. 4169.86 3 -10 4 2 100877. 4277.18 3 -10 4 3 219592. 7184.07 3 -10 -4 3 226658. 7293.89 3 -10 -4 4 22175.6 2243.27 3 -10 4 4 24426.6 2265.99 3 -10 4 5 80712.8 4626.77 3 -10 -4 5 78486.9 4789.33 3 -10 6 -1 44581.3 2672.42 3 -10 6 0 178943. 5944.69 3 -10 6 1 159852. 5549.84 3 -10 -6 2 38673.2 2443.57 3 -10 6 2 37700.8 2519.01 3 -10 6 3 91640.2 4299.27 3 -10 -6 3 97380.0 4474.29 3 -10 -6 4 84155.7 4608.04 3 -10 6 4 86172.3 4448.97 3 -10 -6 5 31376.0 2980.60 3 -10 6 5 27294.6 2625.14 3 -10 8 -1 192012. 6411.81 3 -10 8 0 92300.1 4148.22 3 -10 8 1 48109.9 2889.87 3 -10 8 2 244693. 7584.85 3 -10 8 3 50164.6 3158.18 3 -10 -8 3 52934.2 3311.10 3 -10 -8 4 28484.7 2646.22 3 -10 8 4 25870.7 2368.64 3 -10 8 5 92074.8 5009.29 3 -10 -8 5 106266. 5734.80 3 -10 10 0 8655.53 1269.91 3 -10 10 1 124080. 5197.90 3 -10 10 2 44889.8 2919.34 3 -10 10 3 25319.8 2258.07 3 -10 -10 3 22709.1 2185.11 3 -10 -10 4 128316. 5958.43 3 -10 10 4 121536. 5529.94 3 -10 12 0 156776. 5997.33 3 -10 12 1 104325. 4838.82 3 -10 12 2 64616.8 3610.38 3 -10 12 3 79879.3 4264.73 3 -10 -12 4 32115.3 2894.05 3 -10 12 4 30406.4 2666.08 3 -10 14 0 137775. 5683.68 3 -10 14 1 27914.0 2472.32 3 -10 14 2 79697.8 4162.87 3 -10 14 3 106786. 5097.21 3 -10 14 4 21800.4 2289.55 3 -10 16 0 13283.3 1720.88 3 -10 16 1 101205. 5065.44 3 -10 16 2 15757.4 1839.12 3 -10 16 3 11656.8 1621.71 3 -10 18 0 11603.2 1649.91 3 -10 18 1 106648. 5363.88 3 -10 18 2 45497.2 3240.75 3 -10 18 3 5882.53 1184.53 3 -10 20 0 55791.3 3804.12 3 -10 20 1 8950.35 1552.49 3 -10 20 2 23838.6 2389.79 3 -9 1 -1 256278. 6567.75 1 -9 1 0 119635. 3985.88 3 -9 -1 0 105181. 3469.40 1 -9 -1 0 112078. 3661.42 3 -9 1 0 96529.1 3414.00 1 -9 -1 1 29345.4 1789.75 1 -9 1 1 32200.3 1950.82 3 -9 -1 1 32498.3 1910.28 3 -9 1 1 31245.7 1854.65 1 -9 -1 2 184540. 5611.77 3 -9 1 2 172086. 5544.39 1 -9 -1 2 171234. 5481.63 1 -9 1 2 182686. 5640.16 3 -9 1 3 90564.5 4018.09 3 -9 -1 3 98288.5 4191.52 3 -9 1 4 11632.9 1485.46 3 -9 -1 4 12875.3 1605.43 3 -9 1 5 115692. 5529.27 3 -9 -1 5 111709. 5493.01 3 -9 3 -1 42239.0 2264.93 3 -9 3 -1 41806.5 2250.40 1 -9 3 0 158167. 4814.60 1 -9 -3 0 157369. 4514.80 1 -9 -3 1 233694. 6185.61 1 -9 -3 1 236211. 6209.99 3 -9 3 1 250368. 6671.49 3 -9 3 1 232977. 6356.47 1 -9 3 2 82456.6 3526.65 3 -9 -3 2 76225.9 3314.25 3 -9 -3 2 77547.5 3413.51 1 -9 3 2 74834.8 3343.87 1 -9 3 3 275886. 7973.42 3 -9 -3 3 275011. 7973.35 3 -9 -3 4 118014. 5220.42 3 -9 3 4 123995. 5153.96 3 -9 3 5 25142.2 2461.24 3 -9 -3 5 23942.9 2471.60 3 -9 5 0 64210.8 2846.58 1 -9 5 0 70597.4 3129.75 3 -9 -5 1 283498. 7217.08 1 -9 5 1 302504. 7658.53 1 -9 -5 1 301273. 7290.45 3 -9 5 1 310832. 7976.47 3 -9 -5 2 66652.2 3091.62 3 -9 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9 2 104360. 4366.69 5 7 -9 2 117978. 4266.07 5 7 11 -5 4586.61 1083.78 2 7 -11 -5 4540.87 899.353 4 7 -11 -4 101089. 4286.10 4 7 11 -4 102269. 4949.89 2 7 -11 -3 219539. 6341.17 4 7 11 -3 206435. 6971.55 2 7 -11 -2 37090.4 2082.37 4 7 11 -2 35176.2 2380.55 2 7 -11 -1 121176. 3953.87 4 7 11 -1 117386. 3516.57 5 7 -11 -1 127694. 4333.94 5 7 -11 0 210358. 5760.28 4 7 11 0 211845. 5454.77 5 7 -11 0 203268. 5628.80 5 7 11 1 24566.5 1735.38 5 7 -11 1 27749.3 1772.55 5 7 11 2 76641.1 3637.76 5 7 -13 -5 33620.3 2616.83 4 7 13 -5 36991.6 3138.12 2 7 -13 -4 72365.8 3719.37 4 7 13 -4 73198.4 4290.47 2 7 -13 -3 104260. 4194.15 4 7 13 -3 102809. 4794.61 2 7 -13 -2 82965.4 3497.18 4 7 13 -2 82013.0 3982.55 2 7 -13 -1 137117. 4587.35 4 7 13 -1 147049. 5260.29 2 7 -13 -1 155198. 5019.72 5 7 -13 0 131633. 4502.20 4 7 -13 0 142814. 4590.14 5 7 13 1 80187.9 3305.12 5 7 13 2 123561. 4841.26 5 7 -15 -5 18391.6 1976.83 4 7 15 -5 22204.3 2482.24 2 7 -15 -4 31552.7 2495.07 4 7 15 -4 29235.9 2764.46 2 7 -15 -3 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9942.55 1412.89 4 7 21 -2 10509.2 1680.46 2 7 -21 -1 33089.3 2553.47 4 7 21 -1 34445.1 2936.64 2 7 -21 0 87240.3 4235.42 4 7 21 0 94098.6 4684.37 2 7 -21 1 5711.98 1054.94 4 7 -21 2 37257.7 2786.81 4 7 -21 3 79850.5 4380.02 4 7 -23 -3 88184.8 4785.55 4 7 23 -3 91552.6 5305.85 2 7 -23 -2 11531.1 1614.68 4 7 23 -2 9555.49 1691.39 2 7 -23 -1 28378.0 2458.15 4 7 23 -1 30647.3 2846.22 2 7 -23 0 88039.3 4393.41 4 7 -23 1 10266.6 1456.82 4 7 -23 2 3359.06 862.351 4 7 -25 -3 964.831 533.557 4 7 -25 -2 67257.9 4150.47 4 7 -25 -1 18296.7 2056.14 4 7 25 -1 15551.0 2042.96 2 7 -25 0 240.656 292.003 4 7 -25 1 68132.7 3984.55 4 7 -27 -1 32100.7 2782.62 4 7 -27 0 3187.27 881.992 4 8 0 -3 267227. 6896.72 2 8 0 -2 73019.4 3081.02 5 8 0 -1 89819.8 3284.03 5 8 0 0 274592. 6930.42 5 8 0 1 118802. 4247.61 5 8 0 2 80993.0 3809.54 5 8 2 -3 77413.8 3273.20 2 8 2 -2 70813.7 3004.41 5 8 -2 -2 70973.9 3085.81 5 8 2 -1 411449. 9102.61 5 8 -2 -1 390365. 9004.03 5 8 2 0 119894. 4041.28 5 8 -2 0 119611. 3983.18 5 8 2 1 48908.9 2555.75 5 8 -2 1 48717.3 2552.65 5 8 2 2 140735. 5257.54 5 8 -2 2 151669. 5438.85 5 8 4 -3 134943. 4737.75 2 8 4 -2 282802. 7065.18 5 8 -4 -2 262430. 7227.27 5 8 4 -1 147972. 4429.08 5 8 -4 -1 141378. 4480.28 5 8 4 0 133986. 4311.23 5 8 -4 0 130854. 4325.88 5 8 4 1 276664. 7464.40 5 8 -4 1 291420. 7549.66 5 8 4 2 41913.7 2666.08 5 8 -4 2 47830.4 2834.67 5 8 6 -4 24317.8 2087.33 2 8 6 -3 112631. 4442.37 2 8 -6 -2 282408. 6662.34 4 8 6 -2 263029. 6861.64 5 8 -6 -2 271509. 7485.76 5 8 -6 -1 5658.48 659.850 4 8 6 -1 7307.42 830.995 5 8 -6 -1 5045.37 745.701 5 8 6 0 101368. 3671.63 5 8 -6 0 111200. 3945.53 5 8 -6 0 110404. 3536.27 4 8 6 1 257177. 7210.46 5 8 -6 1 279156. 7364.59 5 8 6 2 21660.8 1884.31 5 8 -6 2 24340.0 1949.12 5 8 8 -4 199810. 7029.22 2 8 -8 -3 135614. 4517.58 4 8 8 -3 126492. 5017.34 2 8 -8 -2 14004.9 1188.54 4 8 8 -2 11353.4 1079.27 5 8 -8 -2 11021.8 1260.54 5 8 -8 -1 349651. 8013.76 4 8 8 -1 350673. 8106.55 5 8 -8 -1 357764. 8883.61 5 8 8 0 110298. 3830.60 5 8 -8 0 119690. 4117.57 5 8 -8 0 108614. 3693.90 4 8 8 1 32266.1 2105.59 5 8 -8 1 37297.7 2198.89 5 8 8 2 209230. 6906.97 5 8 -8 2 238214. 7015.24 5 8 -10 -4 73338.8 3510.68 4 8 10 -4 75266.8 4227.96 2 8 -10 -3 161835. 5223.41 4 8 10 -3 156953. 5957.71 2 8 -10 -2 39015.6 2147.51 4 8 10 -2 35243.9 2390.94 2 8 -10 -2 39514.0 2594.87 5 8 -10 -1 113857. 3869.22 4 8 10 -1 114790. 3710.29 5 8 -10 -1 121886. 4463.01 5 8 -10 0 143876. 4532.15 4 8 10 0 147165. 4542.97 5 8 -10 0 136005. 4557.56 5 8 10 1 40967.3 2394.66 5 8 -10 1 43287.2 2468.44 5 8 12 -5 104130. 5458.21 2 8 -12 -4 15444.3 1614.90 4 8 12 -4 15752.0 1933.77 2 8 -12 -3 65898.8 3213.96 4 8 12 -3 69009.5 3847.23 2 8 -12 -2 176063. 5437.63 4 8 12 -2 170696. 6112.82 2 8 -12 -1 34124.8 2044.89 4 8 -12 -1 37853.8 2360.79 5 8 -12 0 68464.0 3055.40 4 8 12 0 69993.4 2890.13 5 8 -12 0 69824.3 3125.37 5 8 12 1 144107. 4914.28 5 8 -14 -5 40113.1 2871.99 4 8 14 -5 41043.5 3433.42 2 8 -14 -4 74079.1 3864.72 4 8 14 -4 73891.1 4516.30 2 8 -14 -3 58783.2 3168.09 4 8 14 -3 57828.0 3661.29 2 8 -14 -2 99014.1 4032.85 4 8 14 -2 97429.1 4596.64 2 8 -14 -1 146995. 5038.58 4 8 14 -1 158204. 5855.15 2 8 -14 0 160293. 5355.50 4 8 -14 1 102453. 4213.62 4 8 -16 -5 28054.5 2448.96 4 8 -16 -4 27281.3 2368.15 4 8 16 -4 23609.1 2579.55 2 8 -16 -3 90381.0 4241.47 4 8 16 -3 90896.2 4891.81 2 8 -16 -2 44441.1 2739.75 4 8 16 -2 42565.9 3075.28 2 8 -16 -1 38833.2 2476.42 4 8 16 -1 40043.3 2882.11 2 8 -16 0 104440. 4357.85 4 8 16 0 111673. 4866.52 2 8 -16 1 44887.3 2780.91 4 8 16 1 47950.9 3011.33 2 8 -18 -4 81742.0 4402.07 4 8 18 -4 85778.3 5189.24 2 8 -18 -3 112254. 5005.38 4 8 18 -3 110352. 5680.06 2 8 -18 -2 11123.3 1414.20 4 8 18 -2 9032.08 1439.06 2 8 -18 -1 69036.1 3565.03 4 8 18 -1 70960.1 4123.37 2 8 -18 0 83896.3 3990.35 4 8 18 0 87682.7 4445.90 2 8 -18 1 7756.35 1197.78 4 8 -18 2 37248.0 2745.20 4 8 -20 -4 45038.5 3311.74 4 8 -20 -3 11248.1 1553.76 4 8 20 -3 11210.7 1784.52 2 8 -20 -2 11927.7 1558.03 4 8 20 -2 10582.6 1679.15 2 8 -20 -1 56464.8 3371.24 4 8 20 -1 57295.5 3803.09 2 8 -20 0 33111.8 2496.65 4 8 20 0 37640.2 2952.98 2 8 -20 1 37640.6 2778.78 4 8 -20 2 49067.5 3280.04 4 8 -20 3 20457.4 2147.83 4 8 -22 -3 29417.6 2668.49 4 8 22 -3 34129.2 3164.82 2 8 -22 -2 111444. 5205.78 4 8 22 -2 113085. 5939.91 2 8 -22 -1 19257.4 2013.55 4 8 22 -1 18430.8 2215.58 2 8 -22 0 18252.8 1943.12 4 8 -22 1 125316. 5457.53 4 8 -22 2 7559.34 1282.51 4 8 -24 -3 13054.8 1808.95 4 8 -24 -2 16617.8 1992.00 4 8 -24 -1 40442.8 3084.01 4 8 24 -1 41188.9 3390.67 2 8 -24 0 5840.85 1070.61 4 8 -24 1 8047.07 1308.49 4 8 -26 -1 50015.4 3513.58 4 8 -26 0 22134.3 2248.13 4 9 1 -2 169312. 5484.91 5 9 -1 -2 174000. 5487.71 5 9 1 -1 34127.9 2029.20 5 9 -1 -1 33756.0 2013.66 5 9 1 0 102297. 3860.22 5 9 -1 0 107019. 3954.29 5 9 1 1 246128. 7061.15 5 9 -1 1 249496. 7106.70 5 9 3 -3 259412. 7349.42 2 9 3 -2 88771.6 3644.45 5 9 -3 -2 87713.8 3695.96 5 9 3 -1 218119. 6042.55 5 9 -3 -1 207933. 6023.31 5 9 3 0 150255. 4933.82 5 9 -3 0 160133. 5161.72 5 9 3 1 53286.4 2855.85 5 9 -3 1 56897.3 2971.86 5 9 5 -4 170148. 6158.67 2 9 5 -3 70780.1 3469.89 2 9 5 -2 72682.6 3216.60 5 9 -5 -2 67995.1 3336.40 5 9 5 -1 304925. 7572.71 5 9 -5 -1 291452. 7766.46 5 9 5 0 49790.8 2578.26 5 9 -5 0 49295.0 2654.30 5 9 -5 0 49130.7 2231.89 4 9 5 1 76666.6 3536.34 5 9 -5 1 85586.1 3778.38 5 9 7 -4 23918.2 2196.47 2 9 7 -3 94510.0 4271.11 2 9 7 -2 103673. 3886.94 5 9 -7 -2 109348. 4507.18 5 9 -7 -1 96054.7 3352.96 4 9 7 -1 88274.4 3447.44 5 9 -7 -1 99636.8 4021.51 5 9 -7 0 149828. 4537.75 4 9 7 0 144578. 4829.23 5 9 -7 0 148756. 5099.24 5 9 7 1 100872. 4174.83 5 9 -7 1 107300. 4289.96 5 9 9 -4 20986.7 2147.74 2 9 9 -3 198041. 6856.21 2 9 -9 -2 92617.0 3529.36 4 9 9 -2 87561.0 4071.73 2 9 -9 -2 96731.5 4358.14 5 9 -9 -1 39434.6 2100.65 4 9 9 -1 35676.5 2019.94 5 9 -9 -1 41507.3 2599.72 5 9 -9 0 257156. 6667.98 4 9 9 0 238984. 6672.59 5 9 -9 0 241661. 6959.65 5 9 9 1 35227.6 2341.23 5 9 -9 1 38050.3 2480.67 5 9 11 -4 72771.9 4337.20 2 9 -11 -3 24761.6 1869.40 4 9 11 -3 25809.3 2318.73 2 9 -11 -2 151321. 4961.92 4 9 11 -2 140248. 5549.15 2 9 -11 -1 67928.2 3002.29 4 9 -11 -1 72346.2 3535.89 5 9 -11 0 9845.40 1108.46 4 9 11 0 9158.10 1028.44 5 9 -11 0 8116.90 1078.46 5 9 11 1 145776. 5176.25 5 9 13 -5 32445.2 3085.03 2 9 13 -4 95866.0 5270.73 2 9 -13 -3 68660.3 3405.02 4 9 13 -3 68402.0 4056.00 2 9 -13 -2 108982. 4236.19 4 9 13 -2 104717. 4842.94 2 9 -13 -1 201675. 6046.02 4 9 13 -1 194250. 6793.18 2 9 -13 -1 200721. 6683.37 5 9 -13 0 98207.3 4016.74 4 9 -13 1 40298.7 2547.69 4 9 -15 -4 33519.2 2569.73 4 9 15 -4 33707.9 3128.93 2 9 -15 -3 81466.5 3929.45 4 9 15 -3 77895.5 4519.68 2 9 -15 -2 32973.5 2335.32 4 9 15 -2 32619.9 2681.46 2 9 -15 -1 45558.0 2713.51 4 9 15 -1 50023.4 3240.27 2 9 -15 0 47262.5 2808.46 4 9 15 0 47454.9 3155.97 2 9 -15 1 46295.0 2867.96 4 9 -17 -4 22892.5 2213.56 4 9 17 -4 24592.4 2713.65 2 9 -17 -3 21200.3 2017.46 4 9 17 -3 19636.2 2300.45 2 9 -17 -2 138221. 5425.23 4 9 17 -2 137615. 6091.34 2 9 -17 -1 21646.5 1954.06 4 9 17 -1 24542.2 2377.26 2 9 -17 0 16432.0 1688.92 4 9 17 0 15586.5 1838.83 2 9 -17 1 117650. 4988.07 4 9 17 1 118230. 5186.78 2 9 -17 2 13861.4 1664.72 4 9 -19 -4 2855.08 819.615 4 9 -19 -3 77091.4 4180.61 4 9 19 -3 79315.9 4886.74 2 9 -19 -2 20603.6 2018.14 4 9 19 -2 21689.3 2370.84 2 9 -19 -1 18920.7 1896.83 4 9 19 -1 21692.2 2363.06 2 9 -19 0 88516.9 4293.65 4 9 19 0 93261.5 4832.22 2 9 -19 1 17836.8 1911.25 4 9 -19 2 21900.9 2202.87 4 9 -21 -3 15539.9 1872.29 4 9 -21 -2 20893.6 2105.78 4 9 21 -2 16952.8 2192.79 2 9 -21 -1 98830.1 4774.47 4 9 21 -1 101313. 5382.60 2 9 21 0 6427.96 1254.95 2 9 -21 0 6472.99 1142.26 4 9 -21 1 24919.2 2313.99 4 9 -21 2 52031.9 3481.00 4 9 -23 -3 11234.5 1638.61 4 9 -23 -2 13407.0 1792.76 4 9 -23 -1 63922.8 3896.37 4 9 23 -1 62756.3 4247.71 2 9 -23 0 15934.7 1854.48 4 9 -23 1 11104.8 1539.79 4 9 -25 -1 5511.31 1156.58 4 10 0 -2 52927.7 2930.73 5 10 0 -1 348449. 8800.14 5 10 0 0 55494.1 2898.94 5 10 2 -2 151925. 5369.44 5 10 -2 -2 155397. 5419.70 5 10 2 -1 66306.5 3083.45 5 10 -2 -1 66382.8 3134.36 5 10 2 0 119313. 4492.82 5 10 -2 0 123406. 4680.04 5 10 4 -3 226466. 7106.04 2 10 4 -2 84842.0 3735.33 5 10 -4 -2 82025.8 3825.19 5 10 4 -1 26225.5 1869.29 5 10 -4 -1 27714.3 1997.33 5 10 4 0 174099. 5746.71 5 10 -4 0 190008. 6120.81 5 10 6 -4 80482.2 4224.29 2 10 6 -3 103514. 4582.10 2 10 6 -2 28987.5 2070.79 5 10 -6 -2 28851.2 2280.33 5 10 6 -1 148663. 4974.00 5 10 -6 -1 150861. 5358.34 5 10 6 0 160302. 5392.21 5 10 -6 0 169907. 5796.82 5 10 8 -4 31549.8 2655.60 2 10 8 -3 52802.6 3299.47 2 10 8 -2 254439. 7197.32 5 10 8 -1 43176.7 2383.00 5 10 -8 -1 42711.3 2825.88 5 10 -8 0 73605.8 3115.73 4 10 8 0 70794.2 3319.93 5 10 -8 0 73818.9 3598.32 5 10 10 -4 114684. 5585.35 2 10 10 -3 19744.0 2071.46 2 10 10 -2 43077.1 2919.66 2 10 -10 -1 103002. 3828.74 4 10 -10 0 7730.83 994.320 4 10 10 0 7194.33 993.705 5 10 -10 1 51103.0 2823.67 4 10 12 -4 36524.3 3179.74 2 10 12 -3 81495.9 4518.31 2 10 12 -2 51768.3 3345.41 2 10 -12 -1 95771.8 3849.34 4 10 -12 0 152847. 5267.45 4 10 -12 1 26670.5 2069.31 4 10 14 -4 31567.6 3065.01 2 10 14 -3 103372. 5301.18 2 10 -14 -2 74629.1 3586.20 4 10 14 -2 74526.1 4207.14 2 10 -14 -1 34937.1 2321.39 4 10 14 -1 36400.2 2795.00 2 10 -14 0 141510. 5225.62 4 10 -14 1 37565.8 2600.25 4 10 -14 2 1632.18 587.597 4 10 16 -4 91109.9 5482.33 2 10 -16 -3 13675.9 1574.66 4 10 16 -3 10900.2 1744.01 2 10 -16 -2 14777.6 1613.05 4 10 16 -2 12895.2 1785.73 2 10 -16 -1 89319.6 4132.11 4 10 16 -1 96623.2 4957.63 2 10 -16 0 21811.1 1936.69 4 10 16 0 19562.5 2129.53 2 10 -16 1 12474.1 1548.36 4 10 -16 2 52877.7 3402.36 4 10 18 -3 5576.01 1274.59 2 10 -18 -3 4890.00 989.549 4 10 -18 -2 47662.9 3099.41 4 10 18 -2 45091.4 3473.83 2 10 -18 -1 84431.4 4182.05 4 10 18 -1 86708.7 4872.79 2 10 -18 0 10737.4 1439.58 4 10 18 0 10054.3 1585.03 2 10 -18 1 70415.0 3931.12 4 10 -18 2 53420.2 3490.54 4 10 -20 -3 34686.2 2765.09 4 10 -20 -2 31233.7 2594.11 4 10 20 -2 30450.2 2928.00 2 10 -20 -1 10956.6 1500.05 4 10 20 -1 10971.5 1724.58 2 10 -20 0 51816.4 3349.39 4 10 20 0 56265.8 3855.54 2 10 -20 1 27332.0 2449.74 4 10 -22 -2 25892.2 2451.95 4 10 -22 -1 22292.3 2218.43 4 10 -22 0 63964.9 3822.69 4 10 -22 1 14413.7 1757.59 4 11 3 -3 12613.8 1519.99 2 11 5 -3 60627.3 3513.50 2 11 7 -4 40760.6 3138.52 2 11 7 -3 65626.2 3783.40 2 11 9 -4 123102. 5850.57 2 11 9 -3 44485.2 3220.70 2 11 11 -4 33843.0 3060.73 2 11 11 -3 120536. 5721.54 2 11 11 -2 34327.9 2759.74 2 11 -11 1 47059.5 2806.30 4 11 13 -4 39649.5 3463.62 2 11 13 -3 18826.1 2233.22 2 11 13 -2 156913. 6526.54 2 11 13 -1 50627.1 3449.84 2 11 -13 0 12205.9 1384.31 4 11 -13 1 141016. 5403.67 4 11 -13 2 21547.2 2084.81 4 11 15 -3 20055.5 2370.76 2 11 15 -2 53050.3 3691.70 2 11 -15 -1 10533.9 1309.96 4 11 15 -1 10732.7 1599.85 2 11 -15 0 8711.71 1211.64 4 11 -15 1 58902.4 3442.97 4 11 -15 2 27680.3 2405.66 4 11 17 -3 100105. 5559.49 2 11 17 -2 3374.90 909.460 2 11 -17 -1 31847.1 2447.52 4 11 17 -1 29745.6 2828.09 2 11 -17 0 111714. 4878.43 4 11 17 0 113446. 5630.06 2 11 -17 1 6074.99 1127.96 4 11 -17 2 23966.2 2284.02 4 11 -19 -2 46931.3 3137.34 4 11 -19 -1 62802.3 3650.93 4 11 19 -1 64910.7 4345.36 2 11 -19 0 20986.0 2044.65 4 11 19 0 21121.3 2354.27 2 11 -19 1 25629.7 2352.59 4 11 -21 -2 44119.2 3147.88 4 11 -21 -1 14043.9 1762.83 4 11 -21 0 9282.19 1375.71 4 12 4 -3 29998.3 2517.78 2 12 6 -3 77374.1 4278.53 2 12 8 -4 40198.1 3267.76 2 12 8 -3 138781. 6144.71 2 12 10 -4 13737.7 1965.78 2 12 10 -3 24105.8 2495.15 2 12 10 -2 73788.3 4302.72 2 12 12 -3 38629.8 3302.35 2 12 12 -2 60340.7 3961.84 2 12 14 -3 18246.6 2274.28 2 12 14 -2 2337.73 782.685 2 12 14 -1 162157. 6916.43 2 12 16 -2 51968.2 3827.96 2 12 16 -1 4938.57 1162.77 2 12 16 0 27375.4 2705.96 2 13 3 -3 120936. 5576.58 2 13 5 -3 47907.1 3447.36 2 13 7 -3 38137.4 3123.75 2 13 9 -3 33175.0 3015.46 2 13 9 -2 68679.6 4300.78 2 13 11 -3 12428.4 1859.23 2 13 11 -2 38857.9 3245.58 2 13 13 -2 17818.1 2203.48 2 13 13 -1 1968.59 804.616 2 14 4 -3 4555.01 1067.80 2 0 0 0 0.00 0.00 0 TITL LaCOB24-03-kT-V2 in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.184415 16.089329 3.630610 90.0000 101.3693 90.0000 ZERR 2.00 0.000771 0.001009 0.000288 0.0000 0.0092 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca La UNIT 6.00 20.00 8.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 96654 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 La-X La -0.00243(2) 0.0000 -0.00476(2) 0.00959(6) Uani 0.898(2) 2 d S T P . . Ca-Y Ca 0.35036(6) 0.11371(3) -0.33985(13) 0.00780(13) Uani 0.9810(11) 1 d . . P . . Ca-Z Ca -0.27351(6) -0.17998(3) 0.32946(14) 0.01190(15) Uani 0.9690(13) 1 d . . P . . Ca-X Ca -0.00243(2) 0.0000 -0.00476(2) 0.00959(6) Uani 0.102(2) 2 d S T P . . La-Y La 0.35036(6) 0.11371(3) -0.33985(13) 0.00780(13) Uani 0.0190(11) 1 d . . P . . La-Z La -0.27351(6) -0.17998(3) 0.32946(14) 0.01190(15) Uani 0.0310(13) 1 d . . P . . O1 O 0.1757(4) 0.0000 -0.4210(9) 0.0071(4) Uani 1 2 d S T P . . O2 O -0.2181(4) 0.0000 0.3822(10) 0.0172(7) Uani 1 2 d S T P . . O3 O -0.1009(3) -0.14801(13) 0.9030(6) 0.0120(3) Uani 1 1 d . . . . . O4 O 0.5282(3) 0.22944(12) -0.2840(6) 0.0145(4) Uani 1 1 d . . . . . O5 O 0.1923(3) 0.16994(13) 0.1005(6) 0.0138(4) Uani 1 1 d . . . . . O6 O -0.4747(3) -0.07429(11) 0.2365(6) 0.0118(3) Uani 1 1 d . . . . . B1 B -0.3903(5) 0.0000 0.2829(11) 0.0066(6) Uani 1 2 d S T P . . B2 B 0.5391(4) 0.30391(15) -0.0952(8) 0.0082(4) 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 La-X 0.00727(10) 0.01392(8) 0.00790(9) 0.000 0.00227(6) 0.000 Ca-Y 0.0076(2) 0.00788(16) 0.0079(2) -0.00002(11) 0.00150(17) -0.00089(12) Ca-Z 0.0117(3) 0.0152(2) 0.0096(2) -0.00082(13) 0.00405(18) -0.00041(14) Ca-X 0.00727(10) 0.01392(8) 0.00790(9) 0.000 0.00227(6) 0.000 La-Y 0.0076(2) 0.00788(16) 0.0079(2) -0.00002(11) 0.00150(17) -0.00089(12) La-Z 0.0117(3) 0.0152(2) 0.0096(2) -0.00082(13) 0.00405(18) -0.00041(14) O1 0.0058(11) 0.0071(8) 0.0086(11) 0.000 0.0022(9) 0.000 O2 0.0056(14) 0.0346(18) 0.0120(14) 0.000 0.0030(12) 0.000 O3 0.0108(9) 0.0132(7) 0.0124(8) 0.0012(6) 0.0034(7) 0.0026(6) O4 0.0185(10) 0.0106(7) 0.0169(9) -0.0062(6) 0.0094(8) -0.0053(6) O5 0.0109(9) 0.0199(9) 0.0101(8) 0.0016(6) 0.0010(7) 0.0064(7) O6 0.0157(9) 0.0081(6) 0.0120(8) -0.0007(5) 0.0034(7) -0.0033(6) B1 0.0048(15) 0.0077(12) 0.0075(14) 0.000 0.0017(13) 0.000 B2 0.0095(11) 0.0071(8) 0.0083(10) 0.0007(7) 0.0028(9) -0.0005(7) 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' La La -0.2871 2.4523 '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 La-X O1 103.56(12) . 1_556 O1 La-X O2 173.85(13) . . O1 La-X O2 82.59(12) 1_556 . O1 La-X O3 98.08(5) . 1_554 O1 La-X O3 104.39(5) 1_556 1_554 O2 La-X O3 80.17(5) . 1_554 O1 La-X O3 98.08(5) . 2_554 O1 La-X O3 104.39(5) 1_556 2_554 O2 La-X O3 80.17(5) . 2_554 O3 La-X O3 142.46(10) 1_554 2_554 O1 La-X O2 81.13(11) . 1_554 O1 La-X O2 175.31(11) 1_556 1_554 O2 La-X O2 92.72(11) . 1_554 O3 La-X O2 74.67(5) 1_554 1_554 O3 La-X O2 74.67(5) 2_554 1_554 O1 La-X Ca-X 38.48(8) . 1_554 O1 La-X Ca-X 142.03(7) 1_556 1_554 O2 La-X Ca-X 135.37(9) . 1_554 O3 La-X Ca-X 85.98(5) 1_554 1_554 O3 La-X Ca-X 85.98(5) 2_554 1_554 O2 La-X Ca-X 42.66(7) 1_554 1_554 O1 La-X La-X 38.48(8) . 1_554 O1 La-X La-X 142.03(7) 1_556 1_554 O2 La-X La-X 135.37(9) . 1_554 O3 La-X La-X 85.98(5) 1_554 1_554 O3 La-X La-X 85.98(5) 2_554 1_554 O2 La-X La-X 42.66(7) 1_554 1_554 Ca-X La-X La-X 0.0 1_554 1_554 O1 La-X Ca-X 141.52(8) . 1_556 O1 La-X Ca-X 37.97(7) 1_556 1_556 O2 La-X Ca-X 44.63(9) . 1_556 O3 La-X Ca-X 94.02(5) 1_554 1_556 O3 La-X Ca-X 94.02(5) 2_554 1_556 O2 La-X Ca-X 137.34(7) 1_554 1_556 Ca-X La-X Ca-X 180.0 1_554 1_556 La-X La-X Ca-X 180.0 1_554 1_556 O1 La-X La-X 141.52(8) . 1_556 O1 La-X La-X 37.97(7) 1_556 1_556 O2 La-X La-X 44.63(9) . 1_556 O3 La-X La-X 94.02(5) 1_554 1_556 O3 La-X La-X 94.02(5) 2_554 1_556 O2 La-X La-X 137.34(7) 1_554 1_556 Ca-X La-X La-X 180.0 1_554 1_556 La-X La-X La-X 180.0 1_554 1_556 Ca-X La-X La-X 0.0 1_556 1_556 O1 La-X Ca-Y 34.08(4) . . O1 La-X Ca-Y 84.98(6) 1_556 . O2 La-X Ca-Y 148.71(3) . . O3 La-X Ca-Y 130.88(4) 1_554 . O3 La-X Ca-Y 75.30(5) 2_554 . O2 La-X Ca-Y 99.12(6) 1_554 . Ca-X La-X Ca-Y 62.084(10) 1_554 . La-X La-X Ca-Y 62.084(10) 1_554 . Ca-X La-X Ca-Y 117.917(10) 1_556 . La-X La-X Ca-Y 117.917(10) 1_556 . O1 Ca-Y O4 177.62(9) . . O1 Ca-Y O5 88.48(9) . 1_554 O4 Ca-Y O5 89.75(8) . 1_554 O1 Ca-Y O6 98.72(9) . 2_655 O4 Ca-Y O6 83.10(8) . 2_655 O5 Ca-Y O6 172.64(8) 1_554 2_655 O1 Ca-Y O6 98.20(8) . 2_654 O4 Ca-Y O6 79.96(7) . 2_654 O5 Ca-Y O6 81.01(7) 1_554 2_654 O6 Ca-Y O6 99.36(8) 2_655 2_654 O1 Ca-Y O5 88.99(9) . . O4 Ca-Y O5 92.84(7) . . O5 Ca-Y O5 98.71(8) 1_554 . O6 Ca-Y O5 79.99(7) 2_655 . O6 Ca-Y O5 172.79(8) 2_654 . O1 Ca-Y B2 81.63(8) . 4_455 O4 Ca-Y B2 99.44(7) . 4_455 O5 Ca-Y B2 75.25(7) 1_554 4_455 O6 Ca-Y B2 104.15(7) 2_655 4_455 O6 Ca-Y B2 156.26(8) 2_654 4_455 O5 Ca-Y B2 24.47(7) . 4_455 O1 Ca-Y La-Z 124.16(7) . 3_554 O4 Ca-Y La-Z 55.08(6) . 3_554 O5 Ca-Y La-Z 44.85(5) 1_554 3_554 O6 Ca-Y La-Z 128.29(5) 2_655 3_554 O6 Ca-Y La-Z 101.25(5) 2_654 3_554 O5 Ca-Y La-Z 73.99(5) . 3_554 B2 Ca-Y La-Z 61.11(5) 4_455 3_554 O1 Ca-Y Ca-Z 124.16(7) . 3_554 O4 Ca-Y Ca-Z 55.08(6) . 3_554 O5 Ca-Y Ca-Z 44.85(5) 1_554 3_554 O6 Ca-Y Ca-Z 128.29(5) 2_655 3_554 O6 Ca-Y Ca-Z 101.25(5) 2_654 3_554 O5 Ca-Y Ca-Z 73.99(5) . 3_554 B2 Ca-Y Ca-Z 61.11(5) 4_455 3_554 La-Z Ca-Y Ca-Z 0.0 3_554 3_554 O1 Ca-Y Ca-Y 90.32(8) . 1_556 O4 Ca-Y Ca-Y 92.06(6) . 1_556 O5 Ca-Y Ca-Y 138.76(5) 1_554 1_556 O6 Ca-Y Ca-Y 40.40(5) 2_655 1_556 O6 Ca-Y Ca-Y 139.76(5) 2_654 1_556 O5 Ca-Y Ca-Y 40.04(5) . 1_556 B2 Ca-Y Ca-Y 63.81(5) 4_455 1_556 La-Z Ca-Y Ca-Y 106.110(11) 3_554 1_556 Ca-Z Ca-Y Ca-Y 106.110(11) 3_554 1_556 O1 Ca-Y La-Y 90.32(8) . 1_556 O4 Ca-Y La-Y 92.06(6) . 1_556 O5 Ca-Y La-Y 138.76(5) 1_554 1_556 O6 Ca-Y La-Y 40.40(5) 2_655 1_556 O6 Ca-Y La-Y 139.76(5) 2_654 1_556 O5 Ca-Y La-Y 40.04(5) . 1_556 B2 Ca-Y La-Y 63.81(5) 4_455 1_556 La-Z Ca-Y La-Y 106.110(11) 3_554 1_556 Ca-Z Ca-Y La-Y 106.110(11) 3_554 1_556 Ca-Y Ca-Y La-Y 0.00(2) 1_556 1_556 O1 Ca-Y Ca-Y 89.68(8) . 1_554 O4 Ca-Y Ca-Y 87.94(6) . 1_554 O5 Ca-Y Ca-Y 41.24(5) 1_554 1_554 O6 Ca-Y Ca-Y 139.60(5) 2_655 1_554 O6 Ca-Y Ca-Y 40.24(5) 2_654 1_554 O5 Ca-Y Ca-Y 139.96(5) . 1_554 B2 Ca-Y Ca-Y 116.19(5) 4_455 1_554 La-Z Ca-Y Ca-Y 73.890(11) 3_554 1_554 Ca-Z Ca-Y Ca-Y 73.890(11) 3_554 1_554 Ca-Y Ca-Y Ca-Y 180.0 1_556 1_554 La-Y Ca-Y Ca-Y 180.0 1_556 1_554 O3 Ca-Z O6 104.67(7) . . O3 Ca-Z O3 101.71(9) . 1_554 O6 Ca-Z O3 104.04(7) . 1_554 O3 Ca-Z O4 85.09(8) . 2_456 O6 Ca-Z O4 78.15(7) . 2_456 O3 Ca-Z O4 171.90(8) 1_554 2_456 O3 Ca-Z O5 120.54(7) . 3_445 O6 Ca-Z O5 127.64(7) . 3_445 O3 Ca-Z O5 91.95(7) 1_554 3_445 O4 Ca-Z O5 80.70(7) 2_456 3_445 O3 Ca-Z O4 174.51(7) . 2_455 O6 Ca-Z O4 78.30(7) . 2_455 O3 Ca-Z O4 81.83(7) 1_554 2_455 O4 Ca-Z O4 91.08(8) 2_456 2_455 O5 Ca-Z O4 54.77(6) 3_445 2_455 O3 Ca-Z B2 145.30(8) . 2_455 O6 Ca-Z B2 98.34(8) . 2_455 O3 Ca-Z B2 97.40(8) 1_554 2_455 O4 Ca-Z B2 74.52(8) 2_456 2_455 O5 Ca-Z B2 29.52(8) 3_445 2_455 O4 Ca-Z B2 29.27(7) 2_455 2_455 O3 Ca-Z O2 70.42(9) . . O6 Ca-Z O2 52.28(8) . . O3 Ca-Z O2 73.82(8) 1_554 . O4 Ca-Z O2 112.99(8) 2_456 . O5 Ca-Z O2 164.13(8) 3_445 . O4 Ca-Z O2 114.80(8) 2_455 . B2 Ca-Z O2 143.49(9) 2_455 . O3 Ca-Z O4 52.08(6) . 3_446 O6 Ca-Z O4 156.72(7) . 3_446 O3 Ca-Z O4 82.35(7) 1_554 3_446 O4 Ca-Z O4 98.70(6) 2_456 3_446 O5 Ca-Z O4 73.57(6) 3_445 3_446 O4 Ca-Z O4 124.97(4) 2_455 3_446 B2 Ca-Z O4 103.05(7) 2_455 3_446 O2 Ca-Z O4 110.50(8) . 3_446 O3 Ca-Z B2 26.79(7) . 3_446 O6 Ca-Z B2 130.23(7) . 3_446 O3 Ca-Z B2 86.34(8) 1_554 3_446 O4 Ca-Z B2 98.22(8) 2_456 3_446 O5 Ca-Z B2 99.79(7) 3_445 3_446 O4 Ca-Z B2 151.20(7) 2_455 3_446 B2 Ca-Z B2 128.94(5) 2_455 3_446 O2 Ca-Z B2 86.54(8) . 3_446 O4 Ca-Z B2 26.72(6) 3_446 3_446 O3 Ca-Z B1 88.17(9) . . O6 Ca-Z B1 25.58(9) . . O3 Ca-Z B1 88.76(8) 1_554 . O4 Ca-Z B1 95.93(8) 2_456 . O5 Ca-Z B1 150.38(9) 3_445 . O4 Ca-Z B1 96.15(9) 2_455 . B2 Ca-Z B1 121.14(10) 2_455 . O2 Ca-Z B1 26.72(9) . . O4 Ca-Z B1 135.70(9) 3_446 . B2 Ca-Z B1 109.80(9) 3_446 . O3 Ca-Z B2 92.64(8) . 3_445 O6 Ca-Z B2 125.88(7) . 3_445 O3 Ca-Z B2 21.91(7) 1_554 3_445 O4 Ca-Z B2 155.36(7) 2_456 3_445 O5 Ca-Z B2 79.39(7) 3_445 3_445 O4 Ca-Z B2 89.20(7) 2_455 3_445 B2 Ca-Z B2 94.55(7) 2_455 3_445 O2 Ca-Z B2 89.06(8) . 3_445 O4 Ca-Z B2 61.69(6) 3_446 3_445 B2 Ca-Z B2 71.20(7) 3_446 3_445 B1 Ca-Z B2 108.53(8) . 3_445 La-X O1 Ca-Y 111.96(9) . . La-X O1 La-Y 111.96(9) . 2 Ca-Y O1 La-Y 105.1 . 2 La-X O1 Ca-Y 111.96(9) . 2 Ca-Y O1 Ca-Y 105.10(12) . 2 La-Y O1 Ca-Y 0.0 2 2 La-X O1 La-X 103.56(12) . 1_554 Ca-Y O1 La-X 112.24(9) . 1_554 La-Y O1 La-X 112.24(9) 2 1_554 Ca-Y O1 La-X 112.24(9) 2 1_554 La-X O1 Ca-X 103.6 . 1_554 Ca-Y O1 Ca-X 112.24(9) . 1_554 La-Y O1 Ca-X 112.24(9) 2 1_554 Ca-Y O1 Ca-X 112.24(9) 2 1_554 La-X O1 Ca-X 0.0 1_554 1_554 B1 O2 La-X 131.2(3) . . B1 O2 Ca-X 136.1(2) . 1_556 La-X O2 Ca-X 92.7 . 1_556 B1 O2 La-X 136.1(2) . 1_556 La-X O2 La-X 92.72(11) . 1_556 Ca-X O2 La-X 0.0 1_556 1_556 B1 O2 Ca-Z 81.17(7) . . La-X O2 Ca-Z 94.69(6) . . Ca-X O2 Ca-Z 97.38(7) 1_556 . La-X O2 Ca-Z 97.38(7) 1_556 . B1 O2 La-Z 81.17(7) . 2 La-X O2 La-Z 94.69(6) . 2 Ca-X O2 La-Z 97.38(7) 1_556 2 La-X O2 La-Z 97.38(7) 1_556 2 Ca-Z O2 La-Z 162.1 . 2 B1 O2 Ca-Z 81.17(7) . 2 La-X O2 Ca-Z 94.69(6) . 2 Ca-X O2 Ca-Z 97.38(7) 1_556 2 La-X O2 Ca-Z 97.38(7) 1_556 2 Ca-Z O2 Ca-Z 162.08(13) . 2 La-Z O2 Ca-Z 0.0 2 2 B2 O3 Ca-Z 103.70(17) 3_446 . B2 O3 La-Z 118.69(16) 3_446 1_556 Ca-Z O3 La-Z 101.7 . 1_556 B2 O3 Ca-Z 118.69(16) 3_446 1_556 Ca-Z O3 Ca-Z 101.71(9) . 1_556 La-Z O3 Ca-Z 0.0 1_556 1_556 B2 O3 La-X 106.62(16) 3_446 1_556 Ca-Z O3 La-X 116.72(8) . 1_556 La-Z O3 La-X 109.75(8) 1_556 1_556 Ca-Z O3 La-X 109.75(8) 1_556 1_556 B2 O3 Ca-X 106.62(16) 3_446 1_556 Ca-Z O3 Ca-X 116.72(8) . 1_556 La-Z O3 Ca-X 109.75(8) 1_556 1_556 Ca-Z O3 Ca-X 109.75(8) 1_556 1_556 La-X O3 Ca-X 0.000(1) 1_556 1_556 B2 O4 Ca-Y 135.46(17) . . B2 O4 La-Z 125.25(16) . 2_654 Ca-Y O4 La-Z 99.24(7) . 2_654 B2 O4 Ca-Z 125.25(16) . 2_654 Ca-Y O4 Ca-Z 99.24(7) . 2_654 La-Z O4 Ca-Z 0.0 2_654 2_654 B2 O4 La-Z 82.63(16) . 2_655 Ca-Y O4 La-Z 95.89(8) . 2_655 La-Z O4 La-Z 91.08(8) 2_654 2_655 Ca-Z O4 La-Z 91.08(8) 2_654 2_655 B2 O4 Ca-Z 82.63(16) . 2_655 Ca-Y O4 Ca-Z 95.89(8) . 2_655 La-Z O4 Ca-Z 91.1 2_654 2_655 Ca-Z O4 Ca-Z 91.08(8) 2_654 2_655 La-Z O4 Ca-Z 0.0 2_655 2_655 B2 O4 La-Z 76.95(16) . 3_554 Ca-Y O4 La-Z 84.54(7) . 3_554 La-Z O4 La-Z 117.81(9) 2_654 3_554 Ca-Z O4 La-Z 117.81(9) 2_654 3_554 La-Z O4 La-Z 150.74(8) 2_655 3_554 Ca-Z O4 La-Z 150.74(8) 2_655 3_554 B2 O4 Ca-Z 76.95(16) . 3_554 Ca-Y O4 Ca-Z 84.54(7) . 3_554 La-Z O4 Ca-Z 117.8 2_654 3_554 Ca-Z O4 Ca-Z 117.81(9) 2_654 3_554 La-Z O4 Ca-Z 150.7 2_655 3_554 Ca-Z O4 Ca-Z 150.74(8) 2_655 3_554 La-Z O4 Ca-Z 0.0 3_554 3_554 B2 O5 La-Y 147.96(17) 4_455 1_556 B2 O5 Ca-Y 147.96(17) 4_455 1_556 La-Y O5 Ca-Y 0.0 1_556 1_556 B2 O5 Ca-Y 108.88(16) 4_455 . La-Y O5 Ca-Y 98.7 1_556 . Ca-Y O5 Ca-Y 98.71(8) 1_556 . B2 O5 Ca-Z 84.80(14) 4_455 3 La-Y O5 Ca-Z 94.35(8) 1_556 3 Ca-Y O5 Ca-Z 94.35(8) 1_556 3 Ca-Y O5 Ca-Z 122.02(9) . 3 B2 O5 La-Z 84.80(14) 4_455 3 La-Y O5 La-Z 94.35(8) 1_556 3 Ca-Y O5 La-Z 94.35(8) 1_556 3 Ca-Y O5 La-Z 122.02(9) . 3 Ca-Z O5 La-Z 0.000(7) 3 3 B1 O6 Ca-Z 106.97(19) . . B1 O6 La-Y 122.8(2) . 2_455 Ca-Z O6 La-Y 102.56(7) . 2_455 B1 O6 Ca-Y 122.8(2) . 2_455 Ca-Z O6 Ca-Y 102.56(7) . 2_455 La-Y O6 Ca-Y 0.0 2_455 2_455 B1 O6 La-Y 120.20(18) . 2_456 Ca-Z O6 La-Y 102.01(7) . 2_456 La-Y O6 La-Y 99.36(8) 2_455 2_456 Ca-Y O6 La-Y 99.36(8) 2_455 2_456 B1 O6 Ca-Y 120.20(18) . 2_456 Ca-Z O6 Ca-Y 102.01(7) . 2_456 La-Y O6 Ca-Y 99.4 2_455 2_456 Ca-Y O6 Ca-Y 99.36(8) 2_455 2_456 La-Y O6 Ca-Y 0.0 2_456 2_456 O6 B1 O6 120.9(3) . 2 O6 B1 O2 119.53(17) . . O6 B1 O2 119.53(17) 2 . O6 B1 Ca-Z 47.45(12) . . O6 B1 Ca-Z 168.3(2) 2 . O2 B1 Ca-Z 72.12(7) . . O6 B1 Ca-Z 168.3(2) . 2 O6 B1 Ca-Z 47.45(12) 2 2 O2 B1 Ca-Z 72.12(7) . 2 Ca-Z B1 Ca-Z 144.12(14) . 2 O6 B1 La-Z 168.3(2) . 2 O6 B1 La-Z 47.45(12) 2 2 O2 B1 La-Z 72.12(7) . 2 Ca-Z B1 La-Z 144.1 . 2 Ca-Z B1 La-Z 0.00(2) 2 2 O4 B2 O5 119.1(2) . 4 O4 B2 O3 120.9(3) . 3_554 O5 B2 O3 120.0(2) 4 3_554 O4 B2 La-Z 68.10(15) . 2_655 O5 B2 La-Z 65.68(14) 4 2_655 O3 B2 La-Z 140.22(17) 3_554 2_655 O4 B2 Ca-Z 68.10(15) . 2_655 O5 B2 Ca-Z 65.68(14) 4 2_655 O3 B2 Ca-Z 140.22(17) 3_554 2_655 La-Z B2 Ca-Z 0.0 2_655 2_655 O4 B2 Ca-Z 76.33(17) . 3_554 O5 B2 Ca-Z 154.52(17) 4 3_554 O3 B2 Ca-Z 49.52(14) 3_554 3_554 La-Z B2 Ca-Z 138.8 2_655 3_554 Ca-Z B2 Ca-Z 138.85(10) 2_655 3_554 O4 B2 La-Z 76.33(17) . 3_554 O5 B2 La-Z 154.52(17) 4 3_554 O3 B2 La-Z 49.52(14) 3_554 3_554 La-Z B2 La-Z 138.85(10) 2_655 3_554 Ca-Z B2 La-Z 138.85(10) 2_655 3_554 Ca-Z B2 La-Z 0.000(14) 3_554 3_554 O4 B2 Ca-Y 101.70(15) . 4 O5 B2 Ca-Y 46.65(12) 4 4 O3 B2 Ca-Y 118.62(15) 3_554 4 La-Z B2 Ca-Y 93.99(9) 2_655 4 Ca-Z B2 Ca-Y 93.99(9) 2_655 4 Ca-Z B2 Ca-Y 113.34(8) 3_554 4 La-Z B2 Ca-Y 113.34(8) 3_554 4 O4 B2 La-Y 101.70(15) . 4 O5 B2 La-Y 46.65(12) 4 4 O3 B2 La-Y 118.62(15) 3_554 4 La-Z B2 La-Y 93.99(9) 2_655 4 Ca-Z B2 La-Y 93.99(9) 2_655 4 Ca-Z B2 La-Y 113.34(8) 3_554 4 La-Z B2 La-Y 113.34(8) 3_554 4 Ca-Y B2 La-Y 0.00(3) 4 4 O4 B2 Ca-X 156.02(19) . 3 O5 B2 Ca-X 75.54(14) 4 3 O3 B2 Ca-X 48.93(12) 3_554 3 La-Z B2 Ca-X 134.99(11) 2_655 3 Ca-Z B2 Ca-X 134.99(11) 2_655 3 Ca-Z B2 Ca-X 83.81(7) 3_554 3 La-Z B2 Ca-X 83.81(7) 3_554 3 Ca-Y B2 Ca-X 73.86(6) 4 3 La-Y B2 Ca-X 73.86(6) 4 3 O4 B2 Ca-Z 109.05(16) . 3 O5 B2 Ca-Z 116.89(17) 4 3 O3 B2 Ca-Z 39.40(11) 3_554 3 La-Z B2 Ca-Z 101.2 2_655 3 Ca-Z B2 Ca-Z 101.16(8) 2_655 3 Ca-Z B2 Ca-Z 71.20(7) 3_554 3 La-Z B2 Ca-Z 71.2 3_554 3 Ca-Y B2 Ca-Z 148.95(9) 4 3 La-Y B2 Ca-Z 148.95(9) 4 3 Ca-X B2 Ca-Z 76.28(6) 3 3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 La-X O1 2.298(3) . La-X O1 2.324(3) 1_556 La-X O2 2.463(3) . La-X O3 2.515(2) 1_554 La-X O3 2.515(2) 2_554 La-X O2 2.553(4) 1_554 La-X Ca-X 3.6306(3) 1_554 La-X La-X 3.6306(3) 1_554 La-X Ca-X 3.6306(3) 1_556 La-X La-X 3.6306(3) 1_556 La-X Ca-Y 3.8143(5) . Ca-Y O1 2.3044(19) . Ca-Y O4 2.347(2) . Ca-Y O5 2.363(2) 1_554 Ca-Y O6 2.377(2) 2_655 Ca-Y O6 2.3850(19) 2_654 Ca-Y O5 2.421(2) . Ca-Y B2 3.151(3) 4_455 Ca-Y La-Z 3.6066(7) 3_554 Ca-Y Ca-Z 3.6066(7) 3_554 Ca-Y Ca-Y 3.6306(3) 1_556 Ca-Y La-Y 3.6306(3) 1_556 Ca-Y Ca-Y 3.6306(3) 1_554 Ca-Z O3 2.332(2) . Ca-Z O6 2.344(2) . Ca-Z O3 2.350(2) 1_554 Ca-Z O4 2.477(2) 2_456 Ca-Z O5 2.551(2) 3_445 Ca-Z O4 2.608(3) 2_455 Ca-Z B2 2.788(3) 2_455 Ca-Z O2 2.9315(7) . Ca-Z O4 2.971(3) 3_446 Ca-Z B2 2.978(3) 3_446 Ca-Z B1 3.0438(13) . Ca-Z B2 3.247(3) 3_445 O1 La-Y 2.3044(19) 2 O1 Ca-Y 2.3044(19) 2 O1 La-X 2.324(3) 1_554 O1 Ca-X 2.324(3) 1_554 O2 B1 1.385(5) . O2 Ca-X 2.553(4) 1_556 O2 La-X 2.553(4) 1_556 O2 La-Z 2.9316(7) 2 O2 Ca-Z 2.9316(7) 2 O3 B2 1.381(3) 3_446 O3 La-Z 2.350(2) 1_556 O3 Ca-Z 2.350(2) 1_556 O3 La-X 2.515(2) 1_556 O3 Ca-X 2.515(2) 1_556 O4 B2 1.375(3) . O4 La-Z 2.477(2) 2_654 O4 Ca-Z 2.477(2) 2_654 O4 La-Z 2.608(3) 2_655 O4 Ca-Z 2.608(3) 2_655 O4 La-Z 2.971(3) 3_554 O4 Ca-Z 2.971(3) 3_554 O5 B2 1.379(4) 4_455 O5 La-Y 2.363(2) 1_556 O5 Ca-Y 2.363(2) 1_556 O5 Ca-Z 2.551(2) 3 O5 La-Z 2.551(2) 3 O6 B1 1.374(3) . O6 La-Y 2.377(2) 2_455 O6 Ca-Y 2.377(2) 2_455 O6 La-Y 2.3850(19) 2_456 O6 Ca-Y 2.3850(19) 2_456 B1 O6 1.374(3) 2 B1 Ca-Z 3.0438(13) 2 B1 La-Z 3.0438(13) 2 B2 O5 1.379(4) 4 B2 O3 1.381(3) 3_554 B2 La-Z 2.788(3) 2_655 B2 Ca-Z 2.788(3) 2_655 B2 Ca-Z 2.978(3) 3_554 B2 La-Z 2.978(3) 3_554 B2 Ca-Y 3.151(3) 4 B2 La-Y 3.151(3) 4 B2 Ca-X 3.197(3) 3 B2 Ca-Z 3.247(3) 3