#------------------------------------------------------------------------------ #$Date: 2021-09-07 15:02:59 +0100 (Tue, 07 Sep 2021) $ #$Revision: 269030 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/03/3000312.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_3000312 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 'Sm Ca4 O (B O3 )3' _chemical_formula_sum 'B3 Ca4 O10 Sm' _chemical_formula_weight 503.10 _chemical_name_common 'samarium 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 101.315(7) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.1267(6) _cell_length_b 16.0711(16) _cell_length_c 3.5862(3) _cell_measurement_reflns_used 4117 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 42.4660 _cell_measurement_theta_min 3.7700 _cell_volume 459.27(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 0.850 _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 0.0528 _diffrn_reflns_av_unetI/netI 0.0612 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.850 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 4376 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.682 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 42.729 _diffrn_reflns_theta_min 2.853 _exptl_absorpt_coefficient_mu 8.668 _exptl_absorpt_correction_T_max 0.658 _exptl_absorpt_correction_T_min 0.299 _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 yellow _exptl_crystal_density_diffrn 3.638 _exptl_crystal_density_meas 3.661(1) _exptl_crystal_density_method buoyancy _exptl_crystal_F_000 474 _exptl_crystal_size_max 0.2288 _exptl_crystal_size_mid 0.1608 _exptl_crystal_size_min 0.0829 _refine_diff_density_max 2.723 _refine_diff_density_min -3.983 _refine_diff_density_rms 0.327 _refine_ls_abs_structure_details ; Flack x determined using 860 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.045(16) _refine_ls_extinction_coef 0.056(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 1.075 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 2333 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0336 _refine_ls_R_factor_gt 0.0335 _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^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0793 _refine_ls_wR_factor_ref 0.0794 _reflns_Friedel_coverage 0.598 _reflns_Friedel_fraction_full 0.972 _reflns_Friedel_fraction_max 0.513 _reflns_number_gt 2325 _reflns_number_total 2333 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file SmCOB.cif _cod_data_source_block SmCOB _cod_depositor_comments 'Releasing structure 3000312 into public domain as published material.' _cod_original_cell_volume 459.28(7) _cod_original_sg_symbol_H-M 'C m' _cod_database_code 3000312 _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 ; SmCOB01-05-kT.res created by SHELXL-2014/7 TITL SmCOB01-05-kT in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.126715 16.071088 3.586248 90.0000 101.3145 90.0000 ZERR 2.00 0.000634 0.001629 0.000276 0.0000 0.0069 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Sm 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 Sm-X Ca-X exyz Ca-Z Sm-Z exyz CA-Y Sm-Y eadp Sm-X Ca-X eadp Ca-Z Sm-Z eadp Ca-Y Sm-Y WGHT 0.038700 EXTI 0.056253 FVAR 5.52852 0.97024 0.01196 0.00277 SM-X 4 0.001504 0.000000 0.014388 20.50000 0.00426 0.01037 = 0.00363 0.00000 0.00130 0.00000 CA-Y 3 -0.356057 -0.113003 0.344143 -31.00000 0.00495 0.00629 = 0.00575 0.00026 0.00109 -0.00057 CA-Z 3 0.266072 0.181680 -0.328931 -41.00000 0.00758 0.01235 = 0.00654 -0.00101 0.00246 -0.00101 CA-X 3 0.001504 0.000000 0.014388 -20.50000 0.00426 0.01037 = 0.00363 0.00000 0.00130 0.00000 SM-Y 4 -0.356057 -0.113003 0.344143 31.00000 0.00495 0.00629 = 0.00575 0.00026 0.00109 -0.00057 SM-Z 4 0.266072 0.181680 -0.328931 41.00000 0.00758 0.01235 = 0.00654 -0.00101 0.00246 -0.00101 O1 2 -0.172781 0.000000 0.431785 10.50000 0.00450 0.00465 = 0.00635 0.00000 0.00158 0.00000 O2 2 0.206010 0.000000 -0.378395 10.50000 0.00158 0.02677 = 0.00993 0.00000 0.00276 0.00000 O3 2 0.092240 0.144046 -0.904045 11.00000 0.00794 0.01063 = 0.00853 0.00037 0.00392 0.00240 O4 2 -0.529385 -0.230723 0.293057 11.00000 0.01432 0.00739 = 0.01378 -0.00412 0.00734 -0.00324 O5 2 -0.203398 -0.171022 -0.097871 11.00000 0.00676 0.01631 = 0.00652 0.00251 0.00046 0.00520 O6 2 0.465249 0.074438 -0.233301 11.00000 0.01002 0.00972 = 0.00904 0.00029 0.00176 -0.00372 B1 1 0.380370 0.000000 -0.282617 10.50000 0.00299 0.00711 = 0.00731 0.00000 -0.00058 0.00000 B2 1 -0.046932 -0.194809 0.097524 11.00000 0.00598 0.00638 = 0.00668 -0.00099 0.00185 -0.00028 HKLF 4 REM SmCOB01-05-kT in Cm REM R1 = 0.0335 for 2325 Fo > 4sig(Fo) and 0.0336 for all 2333 data REM 92 parameters refined using 3 restraints END WGHT 0.0387 0.0000 REM Highest difference peak 2.723, deepest hole -3.983, 1-sigma level 0.327 Q1 1 -0.0461 -0.0387 -0.2165 11.00000 0.05 2.72 Q2 1 -0.0553 -0.0289 0.0044 11.00000 0.05 2.58 Q3 1 0.0419 0.0420 0.2308 11.00000 0.05 2.57 Q4 1 0.0521 0.0340 0.0101 11.00000 0.05 2.52 Q5 1 0.0143 0.0524 0.0021 11.00000 0.05 2.37 Q6 1 0.0912 0.0700 -0.9569 11.00000 0.05 1.38 Q7 1 -0.1294 -0.1033 0.0874 11.00000 0.05 1.28 Q8 1 0.0358 0.0000 -0.3062 10.50000 0.05 1.24 Q9 1 -0.2313 0.0000 0.2214 10.50000 0.05 1.23 Q10 1 0.1353 0.1057 -1.0316 11.00000 0.05 1.20 Q11 1 -0.0894 -0.0636 0.0031 11.00000 0.05 1.09 Q12 1 -0.3128 -0.0770 0.5606 11.00000 0.05 1.08 Q13 1 -0.1338 -0.0271 0.7746 11.00000 0.05 1.05 Q14 1 0.2058 0.0000 -0.6845 10.50000 0.05 1.00 Q15 1 0.1380 0.0288 0.2373 11.00000 0.05 1.00 Q16 1 -0.3854 -0.0618 0.3617 11.00000 0.05 1.00 Q17 1 0.1296 0.0789 -0.3043 11.00000 0.05 0.99 Q18 1 0.0382 0.0902 -1.3153 11.00000 0.05 0.97 Q19 1 0.3188 0.1473 -0.0891 11.00000 0.05 0.96 Q20 1 -0.1282 -0.0353 0.4701 11.00000 0.05 0.95 ; _shelx_res_checksum 96502 _shelx_hkl_file ; -14 0 0 61907.2 7379.90 3 -14 0 1 45016.4 5362.45 3 -14 -2 0 42746.1 5455.11 3 -14 2 0 41664.6 5529.15 3 -14 -2 1 23712.1 3904.21 3 -14 2 1 21315.3 3760.52 3 -14 2 2 52544.6 5776.59 3 -14 4 1 46009.3 5725.65 3 -14 4 2 77393.0 7433.25 3 -14 6 1 75908.9 7661.74 3 -13 1 -1 34379.0 5063.75 3 -13 -1 -1 31083.3 4501.11 3 -13 -1 0 23638.8 3927.73 3 -13 1 0 18807.4 3389.55 3 -13 -1 1 101100. 7833.25 3 -13 1 1 98423.8 8043.96 3 -13 1 2 38241.5 4551.45 3 -13 3 -1 34928.5 5179.72 3 -13 -3 -1 28123.6 4167.11 3 -13 3 0 134148. 10226.1 3 -13 -3 0 151212. 10394.0 3 -13 -3 1 26763.4 3836.92 3 -13 3 1 23987.7 3809.57 3 -13 3 2 25613.5 3937.83 3 -13 -5 -1 85418.3 7535.65 3 -13 5 -1 91188.8 8340.68 3 -13 5 0 29032.1 4381.68 3 -13 -5 0 31985.5 4164.61 3 -13 -5 1 24050.1 3452.91 3 -13 5 1 17256.9 3364.99 3 -13 5 2 77942.9 7250.47 3 -13 -7 -1 26220.5 3955.35 3 -13 7 0 31547.0 4560.06 3 -13 -7 0 25250.1 3600.40 3 -13 7 1 58258.7 6381.50 3 -13 7 2 45496.3 5603.21 3 -13 7 3 35661.5 4939.27 3 -13 -9 0 39922.0 4565.71 3 -13 9 0 38419.9 5173.59 3 -13 9 1 99333.5 8604.57 3 -13 9 2 33911.1 4976.34 3 -13 9 3 28690.6 4532.19 3 -13 11 1 30290.1 4540.71 3 -13 11 2 44404.6 5849.56 3 -12 0 -2 9720.23 2537.42 3 -12 0 -1 138578. 10469.5 3 -12 0 0 33982.8 4207.08 3 -12 0 1 2942.41 1269.07 3 -12 0 2 236251. 12633.4 3 -12 2 -2 81862.1 7584.87 3 -12 -2 -2 72464.5 7024.97 3 -12 2 -1 51152.2 5852.49 3 -12 -2 -1 47179.9 5321.34 3 -12 -2 0 54211.4 5511.91 3 -12 2 0 43909.2 5107.62 3 -12 2 1 107246. 8108.56 3 -12 -2 1 115512. 7918.16 3 -12 2 2 47486.3 4959.88 3 -12 4 -2 108789. 9138.72 3 -12 -4 -2 86317.0 7714.83 3 -12 -4 -1 12358.6 2516.82 3 -12 4 -1 10475.3 2496.37 3 -12 4 0 45749.7 5265.58 3 -12 -4 0 52276.6 5252.47 3 -12 4 1 86270.9 7464.69 3 -12 -4 1 104905. 7368.46 3 -12 4 2 10458.1 2338.72 3 -12 6 -2 20529.8 3986.65 3 -12 -6 -2 19923.8 3505.39 3 -12 -6 -1 34648.9 4319.91 3 -12 6 -1 35907.3 4843.69 3 -12 6 0 84838.2 7488.72 3 -12 -6 0 86756.4 6701.98 3 -12 -6 1 46606.5 4556.41 3 -12 6 1 33216.9 4478.21 3 -12 6 2 62738.9 6367.23 3 -12 6 3 56635.4 6046.43 3 -12 -8 -1 98622.2 7791.97 3 -12 8 -1 101640. 8598.78 3 -12 -8 0 72238.4 6031.81 3 -12 8 0 76590.0 7196.29 3 -12 8 1 69156.5 6784.80 3 -12 8 2 81462.4 7562.45 3 -12 8 3 74700.4 7162.61 3 -12 -10 -1 67408.7 6353.50 3 -12 10 -1 71907.3 7071.61 3 -12 -10 0 30714.8 3770.08 3 -12 10 0 28235.6 4243.20 3 -12 10 1 7177.95 2182.03 3 -12 10 2 82523.9 7720.25 3 -12 10 3 18939.0 3530.28 3 -12 12 -1 16115.7 3252.48 3 -12 -12 -1 17170.0 3106.18 3 -12 12 0 32981.2 4650.21 3 -12 12 1 56601.2 6299.34 3 -12 12 2 37555.7 5013.06 3 -12 12 3 31390.3 4671.36 3 -12 14 0 33492.4 4640.18 3 -12 14 1 146220. 10743.1 3 -12 14 2 9960.14 2512.61 3 -11 1 -3 72301.8 7279.53 3 -11 -1 -3 72313.4 7277.63 3 -11 1 -2 35647.5 4612.79 3 -11 -1 -2 33720.8 4384.39 3 -11 -1 -1 21180.2 3434.52 3 -11 1 -1 18557.6 3111.39 3 -11 -1 0 167664. 9881.50 3 -11 1 0 161104. 10020.8 3 -11 1 1 57920.7 5274.61 3 -11 -1 1 59508.8 5069.69 3 -11 -1 2 19921.4 2723.66 3 -11 1 2 23170.8 3091.62 3 -11 3 -3 11272.9 2660.33 3 -11 -3 -2 46558.1 5190.42 3 -11 3 -2 55008.9 6022.59 3 -11 3 -1 146113. 9820.92 3 -11 -3 -1 153619. 9783.52 3 -11 -3 0 14868.0 2558.29 3 -11 3 0 13474.2 2530.54 3 -11 -3 1 42989.4 4087.82 3 -11 3 1 38124.9 4298.24 3 -11 3 2 146305. 9424.33 3 -11 3 3 6790.76 1757.74 3 -11 5 -2 81262.8 7908.23 3 -11 -5 -2 52476.5 5592.74 3 -11 5 -1 59889.7 5901.22 3 -11 -5 -1 54183.5 5181.39 3 -11 5 0 40776.7 4770.93 3 -11 -5 0 50401.0 4748.67 3 -11 5 1 64328.5 6176.25 3 -11 -5 1 96527.3 6478.69 3 -11 5 2 82601.5 6895.74 3 -11 5 3 45120.4 4864.43 3 -11 -7 -2 49585.6 5466.92 3 -11 7 -2 56239.3 6308.22 3 -11 7 -1 59834.5 5940.26 3 -11 -7 -1 52986.9 5131.66 3 -11 7 0 74158.8 6750.99 3 -11 -7 0 86119.4 6164.48 3 -11 -7 1 88356.2 6046.79 3 -11 7 1 77660.6 6984.55 3 -11 7 2 80181.7 6938.86 3 -11 7 3 46796.5 5245.14 3 -11 9 -2 74732.3 7035.95 3 -11 -9 -2 75318.2 7076.92 3 -11 -9 -1 33696.1 4057.58 3 -11 9 -1 34408.5 4493.81 3 -11 -9 0 97831.2 6763.19 3 -11 9 0 91074.7 7561.52 3 -11 9 1 94326.1 7825.02 3 -11 9 2 32454.5 4315.10 3 -11 9 3 46856.0 5473.15 3 -11 11 -2 24508.5 3788.29 3 -11 -11 -2 21304.2 3553.88 3 -11 11 -1 23082.6 3663.39 3 -11 -11 -1 20952.8 3259.42 3 -11 -11 0 88852.0 6558.40 3 -11 11 0 82707.9 7311.60 3 -11 11 1 32419.6 4383.67 3 -11 11 2 20648.6 3443.16 3 -11 11 3 98731.8 8446.44 3 -11 11 4 32332.5 4734.00 3 -11 13 -1 137114. 9727.78 3 -11 -13 -1 129778. 9101.81 3 -11 13 0 18054.2 3243.14 3 -11 13 1 52599.6 5677.58 3 -11 13 2 134352. 9884.42 3 -11 13 3 7947.31 2385.18 3 -11 15 -1 61362.5 6185.71 3 -11 -15 -1 58170.0 5676.71 3 -11 15 0 23757.7 3768.23 3 -11 15 1 18945.8 3354.38 3 -11 15 2 47319.6 5465.88 3 -11 15 3 24941.6 4170.46 3 -11 17 0 111599. 9050.07 3 -11 17 1 30341.7 4274.54 3 -11 17 2 1973.78 1124.55 3 -10 0 -3 5908.78 1909.00 3 -10 0 -2 213934. 12266.6 3 -10 0 -1 53183.6 5019.20 3 -10 0 0 20302.9 2775.14 3 -10 0 1 293465. 13840.0 3 -10 0 2 59584.7 4752.60 3 -10 -2 -3 71211.2 6772.03 3 -10 2 -3 75349.8 6935.17 3 -10 2 -2 50085.4 5308.71 3 -10 -2 -2 43913.1 4689.22 3 -10 -2 -1 55552.5 5373.73 3 -10 2 -1 56441.6 5262.66 3 -10 -2 0 98403.5 6520.77 3 -10 2 0 90468.4 6699.04 3 -10 -2 1 65600.2 4890.34 3 -10 2 1 61398.4 5160.04 3 -10 -2 2 118024. 6967.18 3 -10 2 2 114003. 7555.59 3 -10 2 3 79368.2 5941.63 3 -10 -4 -3 87326.6 7628.80 3 -10 4 -3 80883.1 7251.62 3 -10 4 -2 11399.3 2554.63 3 -10 -4 -2 7952.89 1915.91 3 -10 4 -1 53499.1 5161.10 3 -10 -4 -1 45712.1 4490.58 3 -10 4 0 116189. 8373.66 3 -10 -4 0 166989. 8913.81 3 -10 -4 1 12708.6 1944.89 3 -10 4 1 9996.95 2080.29 3 -10 4 2 78034.4 5969.44 3 -10 4 2 56176.0 5706.91 1 -10 4 3 167289. 9998.44 3 -10 -6 -3 43402.8 5334.00 3 -10 6 -3 40252.6 4820.29 3 -10 6 -2 88664.6 7265.54 3 -10 -6 -2 70151.9 6206.65 3 -10 6 -1 50109.4 5047.42 3 -10 -6 -1 46471.4 4452.10 3 -10 -6 0 124736. 7310.51 3 -10 6 0 96461.5 7438.31 3 -10 -6 1 159077. 8313.93 3 -10 6 1 107926. 8255.63 3 -10 6 2 37477.3 4233.13 3 -10 6 3 72685.8 6345.69 3 -10 8 -3 40149.0 4703.95 3 -10 -8 -3 42029.8 5144.20 3 -10 8 -2 73633.3 6452.85 3 -10 -8 -2 62533.0 5919.85 3 -10 -8 -1 144781. 8840.53 3 -10 8 -1 148323. 9611.05 3 -10 -8 0 81325.5 5938.16 5 -10 -8 0 93216.2 6057.72 3 -10 8 0 84229.0 6920.24 3 -10 -8 1 49221.7 3898.50 3 -10 8 1 40236.9 4556.54 3 -10 8 2 140131. 9405.41 3 -10 8 3 48077.6 5286.70 3 -10 8 4 25846.1 3992.29 3 -10 -10 -3 10465.7 2458.81 3 -10 -10 -2 90779.8 7605.69 3 -10 10 -2 85103.1 7066.16 3 -10 10 -1 29104.5 3871.61 3 -10 -10 -1 29179.9 3585.55 3 -10 10 0 7273.15 1908.06 3 -10 -10 0 8566.03 1686.78 3 -10 10 1 90573.1 7191.82 3 -10 10 2 34795.9 4369.15 3 -10 10 3 25550.7 3900.37 3 -10 10 4 98316.4 8534.00 3 -10 -12 -2 35653.2 4360.59 3 -10 12 -2 34757.9 4286.64 3 -10 12 -1 45807.4 4929.11 3 -10 -12 -1 43401.4 4667.62 3 -10 -12 0 111517. 7186.50 3 -10 12 0 104940. 8068.50 3 -10 12 1 69900.1 6358.15 3 -10 12 2 63920.0 6241.38 3 -10 12 3 63524.5 6545.09 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4637.24 4 7 -17 0 19924.8 2719.04 2 7 -17 1 27210.3 3471.18 2 7 -17 2 120553. 8659.45 2 7 -17 3 17034.0 3061.18 2 7 -19 1 94833.2 7124.13 2 7 -19 2 23609.2 3526.18 2 7 -19 3 16001.9 2944.18 2 7 -21 1 12190.0 2453.90 2 7 -21 2 30602.8 4146.42 2 7 -23 0 69686.2 6031.51 2 7 -23 1 21593.3 3374.31 2 7 -25 0 6930.86 1825.67 2 8 0 -6 188214. 13598.7 4 8 0 -5 26104.8 4344.40 4 8 0 -4 27226.8 4095.73 4 8 0 -3 176955. 10722.2 4 8 0 -2 17922.2 2580.13 4 8 0 -1 46713.4 4083.05 4 8 0 -1 35932.7 3194.59 1 8 0 0 243793. 11008.3 1 8 0 0 236904. 9812.24 2 8 0 1 45936.1 3830.75 1 8 0 1 49218.2 3556.44 2 8 0 2 46075.9 3943.65 2 8 0 3 235629. 12224.5 2 8 0 4 32727.6 4144.23 2 8 -2 -6 28351.3 4819.05 4 8 2 -6 27765.6 4651.49 4 8 -2 -5 25010.8 4365.11 4 8 2 -5 29280.3 4416.76 4 8 -2 -4 118919. 9259.88 4 8 2 -4 114383. 8823.32 4 8 -2 -3 56715.2 5389.82 4 8 2 -3 48338.1 4964.78 4 8 -2 -2 89803.5 6237.81 4 8 2 -2 81793.9 6176.87 4 8 -2 -1 298167. 13967.1 1 8 -2 -1 349850. 14564.2 4 8 2 -1 372960. 15799.9 4 8 2 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83428.6 7071.03 2 8 4 4 84344.9 6820.38 2 8 -6 -6 51459.0 6643.39 4 8 6 -6 47128.4 6001.24 4 8 -6 -5 77439.8 7954.31 4 8 6 -5 84025.4 7581.43 4 8 -6 -4 36150.4 4681.05 4 8 6 -4 31290.7 4172.37 4 8 -6 -3 85969.2 6667.35 4 8 6 -3 68433.0 6112.50 4 8 -6 -2 146682. 8065.51 4 8 6 -2 108985. 7977.36 4 8 -6 -1 39765.3 3350.14 4 8 6 -1 33432.0 2817.00 1 8 6 0 107531. 5379.38 2 8 -6 0 98512.7 6601.55 1 8 -6 0 105148. 5642.24 2 8 6 0 106252. 5922.01 1 8 -6 1 177488. 9722.13 1 8 -6 1 167923. 8635.15 2 8 6 1 156061. 8378.07 1 8 6 1 186434. 8511.12 2 8 -6 2 30910.6 3444.72 2 8 6 2 31236.6 3199.27 2 8 -6 3 87752.2 6984.31 2 8 6 3 97299.4 6804.36 2 8 6 4 85452.3 6795.87 2 8 -6 4 71895.2 6801.10 2 8 -8 -6 32416.1 5197.15 4 8 8 -6 35989.1 5025.98 4 8 -8 -5 14765.1 3257.27 4 8 8 -5 15347.7 3053.51 4 8 -8 -4 162829. 10988.0 4 8 8 -4 169897. 10764.6 4 8 -8 -3 97705.9 7017.96 4 8 8 -3 77909.0 6677.29 4 8 -8 -2 32818.0 3370.57 4 8 8 -2 31392.5 4017.77 4 8 -8 -1 228162. 10406.2 4 8 8 0 82690.0 4731.42 2 8 -8 0 94140.7 6555.90 1 8 -8 0 85764.3 5214.56 2 8 8 0 84410.6 5119.13 1 8 8 1 73154.7 4604.10 2 8 -8 1 70380.1 5085.63 2 8 8 1 58669.1 4491.86 1 8 8 2 126229. 7326.87 2 8 -8 2 115617. 7768.51 2 8 8 3 25829.6 3248.52 2 8 -8 3 25574.8 3571.42 2 8 8 4 38280.4 4347.43 2 8 -8 4 31664.6 4391.79 2 8 -10 -6 59890.7 7166.78 4 8 10 -5 18625.7 3360.08 4 8 -10 -5 17525.2 3505.47 4 8 -10 -4 61421.2 6140.43 4 8 10 -4 68663.6 6351.36 4 8 -10 -3 150678. 9421.92 4 8 10 -3 168542. 10421.3 4 8 -10 -2 32551.0 3296.37 4 8 -10 0 130338. 7415.94 2 8 10 0 139905. 7112.33 1 8 10 1 28415.9 2792.52 2 8 -10 1 24765.8 3010.15 2 8 10 2 41021.0 3879.89 2 8 -10 2 43239.0 4467.76 2 8 10 3 86534.5 6521.58 2 8 -10 3 84719.5 7147.74 2 8 -10 4 8233.11 2129.72 2 8 10 4 9913.14 2195.22 2 8 -12 -5 60992.6 6861.10 4 8 12 -5 76191.2 7140.00 4 8 -12 -4 29493.5 4111.75 4 8 12 -4 30950.8 4261.52 4 8 -12 -3 49665.7 4783.86 4 8 12 -3 56104.7 5762.65 4 8 -12 0 44149.1 4032.66 2 8 -12 1 98185.3 6913.14 2 8 12 2 48358.2 4345.85 2 8 -12 2 44289.1 4802.67 2 8 12 3 41857.6 4461.80 2 8 -12 3 42727.3 4961.01 2 8 -14 -5 48423.1 5892.87 4 8 -14 -4 72492.2 6735.12 4 8 14 -4 89254.8 7830.31 4 8 -14 0 57084.2 4871.96 2 8 -14 1 100429. 7285.06 2 8 -14 2 71508.9 6350.99 2 8 -14 3 13639.5 2754.94 2 8 -16 -5 25539.2 4101.78 4 8 -16 0 94794.0 6739.47 2 8 -16 1 28307.5 3678.06 2 8 -16 2 15495.9 2907.14 2 8 -16 3 70960.7 6783.52 2 8 -18 0 91612.9 6794.67 2 8 -18 1 27114.1 3667.15 2 8 -18 2 37471.7 4635.56 2 8 -20 0 21806.6 3101.22 2 8 -20 1 39015.0 4600.26 2 8 -20 2 37359.0 4710.93 2 8 -22 0 21830.9 3229.07 2 8 -22 1 102196. 8083.42 2 9 -1 -6 31638.2 5135.77 4 9 1 -6 33051.1 5253.52 4 9 -1 -5 83879.2 8296.09 4 9 1 -5 91169.1 8521.55 4 9 -1 -4 10358.3 2597.45 4 9 1 -4 13056.8 2863.23 4 9 -1 -3 54247.6 5448.41 4 9 1 -3 51345.5 5352.48 4 9 -1 -2 144190. 8912.07 4 9 1 -2 141418. 8997.69 4 9 -1 -1 25013.3 2879.86 1 9 -1 -1 32998.4 3645.27 4 9 1 -1 26041.4 2903.15 1 9 -1 0 80703.8 5751.88 1 9 1 0 74772.6 5451.37 1 9 -1 0 84366.2 4672.13 2 9 1 0 86669.7 4734.78 2 9 -1 1 223280. 10459.4 2 9 1 1 224407. 10386.1 2 9 -1 2 33769.6 3524.21 2 9 1 2 36125.7 3591.82 2 9 -1 3 38399.9 4311.58 2 9 1 3 46459.1 4760.76 2 9 -1 4 96317.8 7997.22 2 9 1 4 100072. 7865.36 2 9 -3 -6 63077.1 7427.57 4 9 3 -6 76204.8 8007.92 4 9 -3 -5 13227.5 3138.39 4 9 3 -5 14714.2 3199.27 4 9 -3 -4 84664.4 7785.51 4 9 3 -4 91695.1 7988.74 4 9 -3 -3 194904. 11167.7 4 9 3 -3 153446. 10516.2 4 9 -3 -2 45973.3 4391.39 4 9 3 -2 43188.6 4632.68 4 9 -3 -1 198480. 11012.4 1 9 3 -1 187129. 10195.8 1 9 -3 0 111581. 7277.40 1 9 3 0 113337. 6799.54 1 9 -3 0 120761. 6107.21 2 9 3 0 118359. 5969.62 2 9 -3 1 6586.56 1305.69 2 9 3 1 7141.30 1303.36 2 9 -3 2 132472. 8136.80 2 9 3 2 131088. 7786.06 2 9 -3 3 40007.9 4513.00 2 9 3 3 33988.2 3955.22 2 9 -3 4 4004.83 1544.76 2 9 3 4 5480.54 1702.15 2 9 -5 -6 29188.5 4994.15 4 9 5 -6 35350.1 5245.18 4 9 -5 -5 57005.4 6749.39 4 9 5 -5 55963.0 6416.46 4 9 -5 -4 100721. 8384.49 4 9 5 -4 91212.7 7954.85 4 9 -5 -3 88373.3 6832.02 4 9 5 -3 73909.5 6746.83 4 9 -5 -2 71264.0 5428.69 4 9 5 -2 58585.4 5833.56 4 9 -5 -1 228897. 11340.6 4 9 5 0 80271.5 4548.30 2 9 -5 0 72102.5 5639.90 1 9 5 0 77329.3 5297.61 1 9 -5 0 80081.5 4737.59 2 9 -5 1 63260.8 4654.24 2 9 5 1 64697.1 4502.42 2 9 -5 2 137339. 8575.01 2 9 5 2 149442. 8476.83 2 9 -5 3 40148.8 4709.02 2 9 5 3 39221.5 4281.47 2 9 5 4 29981.2 4056.29 2 9 -5 4 30029.2 4279.33 2 9 -7 -6 41977.6 6057.90 4 9 7 -6 46273.9 5995.86 4 9 -7 -5 38047.3 5476.68 4 9 7 -5 38184.8 5165.15 4 9 -7 -4 14920.6 2953.71 4 9 7 -4 14135.3 2886.58 4 9 -7 -3 67403.0 5767.02 4 9 7 -3 56685.6 5912.67 4 9 -7 -2 83989.8 5883.63 4 9 7 -2 80542.5 7321.89 4 9 -7 -1 92418.6 5943.81 4 9 7 0 88722.8 5056.90 2 9 -7 0 90951.1 5387.64 2 9 7 0 90626.4 5848.58 1 9 7 1 102116. 6035.71 2 9 -7 1 97321.7 6375.17 2 9 7 2 93145.8 6278.97 2 9 -7 2 78342.8 6333.16 2 9 7 3 51732.4 4963.38 2 9 -7 3 47559.0 5266.30 2 9 -9 -5 62789.9 7003.19 4 9 9 -5 64095.9 6777.39 4 9 -9 -4 33323.2 4522.75 4 9 9 -4 34654.6 4648.50 4 9 -9 -3 139041. 8847.94 4 9 9 -3 131652. 9786.33 4 9 -9 -2 80860.2 5660.87 4 9 9 0 129268. 6685.38 2 9 -9 0 126379. 7131.56 2 9 9 0 128898. 7361.32 1 9 9 1 54778.0 4210.63 2 9 -9 1 48012.9 4443.53 2 9 9 2 35152.1 3629.10 2 9 -9 2 31989.6 3891.21 2 9 9 3 75229.3 6131.46 2 9 -9 3 61643.6 6258.62 2 9 -11 -5 70973.4 7474.64 4 9 11 -5 83490.4 7864.88 4 9 -11 -4 48319.9 5426.90 4 9 11 -4 47109.3 5638.35 4 9 -11 -3 41102.1 4353.95 4 9 11 -3 52386.9 5815.48 4 9 -11 0 30905.8 3240.89 2 9 11 1 144047. 7844.75 2 9 -11 1 122200. 8247.50 2 9 11 2 35821.7 3799.11 2 9 -11 2 29804.1 3958.57 2 9 -11 3 9472.48 2315.06 2 9 11 3 8450.67 2040.89 2 9 -13 -5 13173.0 3024.84 4 9 13 -5 10491.0 2727.97 4 9 -13 -4 85813.1 7464.38 4 9 13 -4 103232. 8954.16 4 9 -13 0 89357.0 6331.60 2 9 -13 1 14487.2 2593.28 2 9 13 2 123092. 7973.80 2 9 -13 2 113832. 8632.97 2 9 13 3 39588.8 4505.76 2 9 -13 3 36353.7 4794.14 2 9 -15 0 33931.7 3865.92 2 9 -15 1 33375.2 4073.33 2 9 -15 2 43162.6 5102.63 2 9 -17 1 121498. 8698.36 2 9 -17 2 8950.09 2318.36 2 9 -19 1 26667.8 3794.96 2 9 -19 2 36607.2 4855.01 2 9 -21 1 14046.9 2831.19 2 10 0 -6 4746.38 2060.95 4 10 0 -5 24577.6 4384.51 4 10 0 -4 102492. 8844.18 4 10 0 -3 3097.40 1317.76 4 10 0 -2 72283.5 6276.75 4 10 0 -1 248341. 12594.7 1 10 0 0 15983.1 1851.22 2 10 0 1 49967.2 4054.73 2 10 0 2 241800. 12439.9 2 10 0 3 3414.95 1288.87 2 10 -2 -5 79087.4 8130.69 4 10 2 -5 78298.6 8093.12 4 10 -2 -4 25966.5 4166.87 4 10 2 -4 22788.6 3951.94 4 10 -2 -3 75679.7 6671.67 4 10 2 -3 66464.9 6593.67 4 10 -2 -2 98982.7 7263.64 4 10 2 -2 94585.0 7703.14 4 10 -2 -1 52561.3 4923.14 1 10 2 -1 51791.4 4538.56 1 10 2 0 121902. 6353.02 2 10 -2 1 50640.5 4165.92 2 10 2 1 52965.5 4127.90 2 10 -2 2 53047.4 4872.02 2 10 2 2 56332.1 4854.25 2 10 -2 3 74928.4 6598.87 2 10 2 3 66700.0 6097.29 2 10 -4 -5 67365.3 7498.74 4 10 4 -5 71417.0 7563.93 4 10 -4 -4 17777.5 3373.16 4 10 4 -4 18111.6 3510.85 4 10 -4 -3 166300. 10351.6 4 10 4 -3 140251. 10420.3 4 10 -4 -2 104236. 7203.53 4 10 4 -2 95124.2 8128.81 4 10 4 0 132502. 6733.86 2 10 -4 1 57907.5 4635.00 2 10 4 1 59004.3 4476.68 2 10 -4 2 10811.5 2154.89 2 10 4 2 10007.1 2008.79 2 10 -4 3 77904.5 7058.72 2 10 4 3 82448.0 6802.74 2 10 -6 -5 32781.2 5060.00 4 10 6 -5 35243.8 5188.41 4 10 -6 -4 64524.6 6607.63 4 10 6 -4 74816.9 7415.52 4 10 -6 -3 66591.6 5956.58 4 10 6 -3 57780.4 6343.28 4 10 -6 -2 47645.1 4479.54 4 10 6 -2 50461.6 5911.59 4 10 6 0 104225. 5825.54 2 10 6 1 53142.5 4246.00 2 10 -6 1 53176.5 4507.33 2 10 6 2 73632.2 5791.41 2 10 -6 2 71816.0 6134.76 2 10 6 3 32274.5 4056.79 2 10 -6 3 34159.5 4615.55 2 10 -8 -5 70608.6 7467.66 4 10 8 -5 64472.4 7251.42 4 10 -8 -4 27483.0 4086.73 4 10 8 -4 29678.9 4570.52 4 10 -8 -3 52171.6 5105.88 4 10 8 -3 48024.0 5914.54 4 10 -8 -2 138603. 8275.93 4 10 8 0 88182.8 5334.60 2 10 8 1 119377. 7134.78 2 10 -8 1 116125. 7541.71 2 10 8 2 80828.6 6109.78 2 10 -8 2 73414.1 6437.99 2 10 8 3 51726.3 5281.95 2 10 -8 3 48118.5 5704.09 2 10 -10 -5 48369.4 6070.99 4 10 10 -5 52659.4 6513.99 4 10 -10 -4 110252. 8687.59 4 10 10 -4 119272. 9978.70 4 10 -10 -3 29166.8 3647.21 4 10 10 -3 27930.4 4558.65 4 10 10 1 20659.7 2665.50 2 10 -10 1 16778.4 2670.08 2 10 10 2 85461.6 6511.60 2 10 -10 2 75215.1 6768.81 2 10 -10 3 6193.59 1971.72 2 10 10 3 7793.23 2037.61 2 10 -12 -5 26073.6 4281.11 4 10 12 -5 37142.7 5740.29 4 10 -12 -4 21813.8 3506.69 4 10 12 -4 22552.5 4156.32 4 10 -12 1 39107.6 4388.36 2 10 12 2 37610.2 4204.73 2 10 -12 2 33855.4 4505.24 2 10 -14 1 37837.7 4518.88 2 10 -14 2 11527.7 2657.89 2 10 -16 1 12450.6 2634.20 2 10 -16 2 54917.3 6089.44 2 10 -18 1 42184.8 4984.10 2 11 -1 -5 8367.88 2605.96 4 11 1 -5 9789.81 2771.77 4 11 -1 -4 46444.9 5827.00 4 11 1 -4 35998.2 5290.81 4 11 -1 -3 145320. 10237.3 4 11 1 -3 120446. 9749.83 4 11 -1 -2 24494.7 3699.79 4 11 1 -2 24396.2 3943.62 4 11 -1 1 16429.4 2423.07 2 11 1 1 17059.2 2349.75 2 11 -1 2 31704.3 3915.29 2 11 1 2 33347.8 3892.69 2 11 -1 3 84604.9 7564.33 2 11 1 3 91376.3 7716.75 2 11 -3 -5 93543.3 9028.88 4 11 3 -5 84759.4 8776.77 4 11 -3 -4 47555.4 5766.73 4 11 3 -4 32958.6 5100.13 4 11 -3 -3 2869.43 1078.25 4 11 3 -3 2660.03 1340.20 4 11 -3 -2 173604. 10700.5 4 11 3 -2 153467. 11377.7 4 11 -3 1 149891. 8762.14 2 11 3 1 164575. 8910.28 2 11 -3 2 45845.4 4780.74 2 11 3 2 50895.3 4936.18 2 11 -3 3 12477.1 2838.84 2 11 3 3 13551.6 2810.65 2 11 -5 -5 62524.0 7220.75 4 11 5 -5 60144.8 7215.81 4 11 -5 -4 93157.9 8246.62 4 11 5 -4 89375.5 8696.74 4 11 -5 -3 56188.2 5612.19 4 11 5 -3 40790.6 5652.63 4 11 -5 -2 95827.4 7222.38 4 11 5 1 39063.4 3749.16 2 11 -5 1 41659.2 4117.33 2 11 5 2 71321.3 5969.04 2 11 -5 2 64894.4 6116.40 2 11 5 3 25008.2 3788.28 2 11 -5 3 25977.4 4110.13 2 11 -7 -5 24324.1 4286.69 4 11 7 -5 24373.1 4458.24 4 11 -7 -4 25607.1 4047.73 4 11 7 -4 23724.6 4446.25 4 11 -7 -3 53069.6 5381.21 4 11 7 -3 62075.0 7201.64 4 11 -7 -2 96681.1 7008.17 4 11 7 1 57588.5 4688.01 2 11 -7 1 50791.3 4793.97 2 11 7 2 46005.2 4672.09 2 11 -7 2 43389.0 5042.85 2 11 -9 -5 28959.9 4694.17 4 11 9 -5 39484.5 6070.02 4 11 -9 -4 65274.8 6514.30 4 11 9 -4 68728.5 7879.37 4 11 -9 -3 63024.9 5679.18 4 11 9 1 39225.9 3922.39 2 11 -9 1 39714.1 4316.92 2 11 9 2 57702.8 5398.55 2 11 -9 2 50826.7 5666.70 2 11 -11 -5 17773.2 3462.46 4 11 11 -5 25028.3 4879.45 4 11 -11 1 8629.93 2041.27 2 11 11 2 30246.6 3913.33 2 11 -11 2 23697.8 3839.35 2 11 -13 1 107687. 8195.32 2 11 -13 2 28623.2 4281.58 2 12 0 -5 126970. 11139.4 4 12 0 -4 3947.09 1912.68 4 12 0 -3 61361.3 6870.25 4 12 0 2 16845.2 2916.64 2 12 -2 -5 19918.9 4058.55 4 12 2 -5 17565.4 3888.82 4 12 -2 -4 59692.5 6895.17 4 12 2 -4 53539.8 6892.48 4 12 -2 -3 19512.2 3564.09 4 12 2 -3 18790.6 3870.78 4 12 -2 -2 69602.0 6919.35 4 12 -2 2 64605.1 6232.32 2 12 2 2 70218.8 6257.06 2 12 -4 -5 9426.94 2707.43 4 12 4 -5 13602.3 3440.89 4 12 -4 -4 75557.0 7621.05 4 12 4 -4 71176.8 8013.47 4 12 -4 -3 48176.6 5584.01 4 12 4 -3 45669.8 6304.09 4 12 -4 -2 24535.7 3755.19 4 12 4 2 85806.0 7077.80 2 12 -4 2 83697.7 7206.55 2 12 -6 -5 38067.9 5483.69 4 12 6 -5 47403.8 6648.18 4 12 -6 -4 46494.7 5699.38 4 12 6 -4 46269.0 6543.72 4 12 -6 -3 72767.1 6780.29 4 12 -6 2 10836.5 2599.48 2 12 6 2 11288.5 2383.09 2 12 -8 -4 38745.0 5040.37 4 12 8 -4 50722.1 7066.73 4 12 8 2 41785.5 4791.14 2 12 -8 2 45697.5 5467.59 2 13 -1 -4 97534.5 9547.22 4 13 1 -4 105194. 10260.4 4 13 -1 -3 20549.3 4148.22 4 13 1 -3 18049.0 3974.77 4 13 -3 -4 29546.8 4840.41 4 13 3 -4 32067.9 5570.38 4 13 -3 -3 111661. 9756.13 4 13 -5 -4 21232.0 3953.40 4 13 5 -4 27756.0 5268.08 4 13 -5 -3 37493.3 5090.93 4 13 -7 -4 31741.4 4724.44 4 14 0 -4 41881.0 6521.89 4 14 -2 -4 15552.5 3859.27 4 14 2 -4 13887.7 3980.88 4 0 0 0 0.00 0.00 0 TITL SmCOB01-05-kT in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.126715 16.071088 3.586248 90.0000 101.3145 90.0000 ZERR 2.00 0.000634 0.001629 0.000276 0.0000 0.0069 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Sm UNIT 6.00 20.00 8.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 26795 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 Sm-X Sm 0.00150(2) 0.0000 0.01439(2) 0.00601(11) Uani 0.970(5) 2 d S T P . . Ca-Y Ca -0.35606(12) -0.11300(7) 0.3441(3) 0.0057(3) Uani 0.988(2) 1 d . . P . . Ca-Z Ca 0.26607(13) 0.18168(8) -0.3289(3) 0.0087(3) Uani 0.997(3) 1 d . . P . . Ca-X Ca 0.00150(2) 0.0000 0.01439(2) 0.00601(11) Uani 0.030(5) 2 d S T P . . Sm-Y Sm -0.35606(12) -0.11300(7) 0.3441(3) 0.0057(3) Uani 0.012(2) 1 d . . P . . Sm-Z Sm 0.26607(13) 0.18168(8) -0.3289(3) 0.0087(3) Uani 0.003(3) 1 d . . P . . O1 O -0.1728(8) 0.0000 0.4318(19) 0.0051(10) Uani 1 2 d S T P . . O2 O 0.2060(9) 0.0000 -0.378(2) 0.0125(14) Uani 1 2 d S T P . . O3 O 0.0922(5) 0.1440(3) -0.9040(11) 0.0087(7) Uani 1 1 d . . . . . O4 O -0.5294(6) -0.2307(3) 0.2931(13) 0.0112(7) Uani 1 1 d . . . . . O5 O -0.2034(5) -0.1710(3) -0.0979(11) 0.0100(7) Uani 1 1 d . . . . . O6 O 0.4652(5) 0.0744(3) -0.2333(12) 0.0096(7) Uani 1 1 d . . . . . B1 B 0.3804(10) 0.0000 -0.283(2) 0.0060(12) Uani 1 2 d S T P . . B2 B -0.0469(7) -0.1948(4) 0.0975(16) 0.0063(9) 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 Sm-X 0.00426(13) 0.01037(18) 0.00363(13) 0.000 0.00130(7) 0.000 Ca-Y 0.0049(4) 0.0063(5) 0.0057(4) 0.0003(3) 0.0011(3) -0.0006(3) Ca-Z 0.0076(5) 0.0123(6) 0.0065(4) -0.0010(3) 0.0025(3) -0.0010(3) Ca-X 0.00426(13) 0.01037(18) 0.00363(13) 0.000 0.00130(7) 0.000 Sm-Y 0.0049(4) 0.0063(5) 0.0057(4) 0.0003(3) 0.0011(3) -0.0006(3) Sm-Z 0.0076(5) 0.0123(6) 0.0065(4) -0.0010(3) 0.0025(3) -0.0010(3) O1 0.004(2) 0.005(2) 0.006(2) 0.000 0.0016(16) 0.000 O2 0.002(2) 0.027(4) 0.010(3) 0.000 0.0028(18) 0.000 O3 0.0079(15) 0.0106(18) 0.0085(16) 0.0004(13) 0.0039(11) 0.0024(14) O4 0.0143(18) 0.0074(18) 0.0138(18) -0.0041(13) 0.0073(13) -0.0032(14) O5 0.0068(15) 0.016(2) 0.0065(15) 0.0025(13) 0.0005(11) 0.0052(14) O6 0.0100(16) 0.0097(18) 0.0090(16) 0.0003(13) 0.0018(12) -0.0037(14) B1 0.003(3) 0.007(3) 0.007(3) 0.000 -0.001(2) 0.000 B2 0.006(2) 0.006(2) 0.007(2) -0.0010(16) 0.0019(15) -0.0003(17) 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' Sm Sm -0.1638 3.4418 '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 Sm-Z Sm-X Sm-Z 164.381(3) 2_417 1_497 Sm-Z Sm-X Ca-X 83.980(2) 2_417 1_556 Sm-Z Sm-X Ca-X 83.980(2) 1_497 1_556 Sm-Z Sm-X O1 82.193(2) 2_417 . Sm-Z Sm-X O1 82.193(2) 1_497 . Ca-X Sm-X O1 38.05(16) 1_556 . Sm-Z Sm-X O1 91.76(2) 2_417 1_554 Sm-Z Sm-X O1 91.76(2) 1_497 1_554 Ca-X Sm-X O1 142.52(18) 1_556 1_554 O1 Sm-X O1 104.5(3) . 1_554 Sm-Z Sm-X O2 97.793(2) 2_417 . Sm-Z Sm-X O2 97.793(3) 1_497 . Ca-X Sm-X O2 136.79(17) 1_556 . O1 Sm-X O2 174.8(3) . . O1 Sm-X O2 80.7(3) 1_554 . Sm-Z Sm-X O3 164.42(10) 2_417 1_556 Sm-Z Sm-X O3 22.39(10) 1_497 1_556 Ca-X Sm-X O3 86.51(10) 1_556 1_556 O1 Sm-X O3 97.79(11) . 1_556 O1 Sm-X O3 103.26(10) 1_554 1_556 O2 Sm-X O3 80.83(11) . 1_556 Sm-Z Sm-X O3 22.39(10) 2_417 2_556 Sm-Z Sm-X O3 164.42(10) 1_497 2_556 Ca-X Sm-X O3 86.51(10) 1_556 2_556 O1 Sm-X O3 97.79(11) . 2_556 O1 Sm-X O3 103.26(10) 1_554 2_556 O2 Sm-X O3 80.83(11) . 2_556 O3 Sm-X O3 144.6(2) 1_556 2_556 Sm-Z Sm-X O2 88.76(2) 2_417 1_556 Sm-Z Sm-X O2 88.76(2) 1_497 1_556 Ca-X Sm-X O2 41.35(18) 1_556 1_556 O1 Sm-X O2 79.4(3) . 1_556 O1 Sm-X O2 176.1(3) 1_554 1_556 O2 Sm-X O2 95.4(2) . 1_556 O3 Sm-X O2 75.98(10) 1_556 1_556 O3 Sm-X O2 75.98(10) 2_556 1_556 Sm-Z Sm-X Sm-Z 161.981(3) 2_417 1_498 Sm-Z Sm-X Sm-Z 3.0 1_497 1_498 Ca-X Sm-X Sm-Z 80.987(2) 1_556 1_498 O1 Sm-X Sm-Z 79.849(5) . 1_498 O1 Sm-X Sm-Z 94.14(3) 1_554 1_498 O2 Sm-X Sm-Z 99.958(8) . 1_498 O3 Sm-X Sm-Z 22.86(10) 1_556 1_498 O3 Sm-X Sm-Z 162.45(9) 2_556 1_498 O2 Sm-X Sm-Z 86.51(3) 1_556 1_498 Sm-Z Sm-X Sm-Z 3.0 2_417 2_418 Sm-Z Sm-X Sm-Z 161.981(3) 1_497 2_418 Ca-X Sm-X Sm-Z 80.987(1) 1_556 2_418 O1 Sm-X Sm-Z 79.849(5) . 2_418 O1 Sm-X Sm-Z 94.14(3) 1_554 2_418 O2 Sm-X Sm-Z 99.958(9) . 2_418 O3 Sm-X Sm-Z 162.45(9) 1_556 2_418 O3 Sm-X Sm-Z 22.86(10) 2_556 2_418 O2 Sm-X Sm-Z 86.51(3) 1_556 2_418 Sm-Z Sm-X Sm-Z 159.422(3) 1_498 2_418 O1 Ca-Y O5 88.71(19) . 1_556 O1 Ca-Y O4 176.1(2) . . O5 Ca-Y O4 87.40(17) 1_556 . O1 Ca-Y O6 100.38(19) . 2_455 O5 Ca-Y O6 170.85(17) 1_556 2_455 O4 Ca-Y O6 83.50(17) . 2_455 O1 Ca-Y O6 99.5(2) . 2_456 O5 Ca-Y O6 81.14(15) 1_556 2_456 O4 Ca-Y O6 80.06(16) . 2_456 O6 Ca-Y O6 98.21(16) 2_455 2_456 O1 Ca-Y O5 89.6(2) . . O5 Ca-Y O5 98.94(16) 1_556 . O4 Ca-Y O5 90.89(16) . . O6 Ca-Y O5 80.26(14) 2_455 . O6 Ca-Y O5 170.94(17) 2_456 . O1 Ca-Y Ca-X 33.16(15) . 1_556 O5 Ca-Y Ca-X 56.14(12) 1_556 1_556 O4 Ca-Y Ca-X 143.03(13) . 1_556 O6 Ca-Y Ca-X 133.01(12) 2_455 1_556 O6 Ca-Y Ca-X 87.69(11) 2_456 1_556 O5 Ca-Y Ca-X 99.92(11) . 1_556 O1 Ca-Y B2 80.64(18) . . O5 Ca-Y B2 75.63(16) 1_556 . O4 Ca-Y B2 98.22(17) . . O6 Ca-Y B2 104.64(15) 2_455 . O6 Ca-Y B2 156.77(15) 2_456 . O5 Ca-Y B2 24.85(14) . . Ca-X Ca-Y B2 79.87(11) 1_556 . O1 Ca-Y Sm-Z 142.99(13) . 2_418 O5 Ca-Y Sm-Z 61.70(12) 1_556 2_418 O4 Ca-Y Sm-Z 33.80(12) . 2_418 O6 Ca-Y Sm-Z 109.51(11) 2_455 2_418 O6 Ca-Y Sm-Z 97.36(11) 2_456 2_418 O5 Ca-Y Sm-Z 74.94(12) . 2_418 Ca-X Ca-Y Sm-Z 115.896(16) 1_556 2_418 B2 Ca-Y Sm-Z 71.22(12) . 2_418 O1 Ca-Y B1 87.98(18) . 1_456 O5 Ca-Y B1 98.68(17) 1_556 1_456 O4 Ca-Y B1 92.76(15) . 1_456 O6 Ca-Y B1 82.80(17) 2_455 1_456 O6 Ca-Y B1 21.26(15) 2_456 1_456 O5 Ca-Y B1 162.14(16) . 1_456 Ca-X Ca-Y B1 87.56(11) 1_556 1_456 B2 Ca-Y B1 167.33(16) . 1_456 Sm-Z Ca-Y B1 116.44(9) 2_418 1_456 O1 Ca-Y Sm-Y 38.81(13) . 2 O5 Ca-Y Sm-Y 113.57(12) 1_556 2 O4 Ca-Y Sm-Y 143.81(12) . 2 O6 Ca-Y Sm-Y 74.82(11) 2_455 2 O6 Ca-Y Sm-Y 74.89(11) 2_456 2 O5 Ca-Y Sm-Y 113.00(12) . 2 Ca-X Ca-Y Sm-Y 61.809(16) 1_556 2 B2 Ca-Y Sm-Y 114.98(12) . 2 Sm-Z Ca-Y Sm-Y 171.784(2) 2_418 2 B1 Ca-Y Sm-Y 56.46(9) 1_456 2 O1 Ca-Y Ca-Z 123.08(13) . 3_446 O5 Ca-Y Ca-Z 44.20(12) 1_556 3_446 O4 Ca-Y Ca-Z 53.48(13) . 3_446 O6 Ca-Y Ca-Z 127.71(12) 2_455 3_446 O6 Ca-Y Ca-Z 101.33(11) 2_456 3_446 O5 Ca-Y Ca-Z 73.15(11) . 3_446 Ca-X Ca-Y Ca-Z 95.96(3) 1_556 3_446 B2 Ca-Y Ca-Z 61.06(12) . 3_446 Sm-Z Ca-Y Ca-Z 20.3 2_418 3_446 B1 Ca-Y Ca-Z 122.51(11) 1_456 3_446 Sm-Y Ca-Y Ca-Z 157.31(2) 2 3_446 O3 Ca-Z O6 102.66(16) . . O3 Ca-Z O3 99.74(17) . 1_556 O6 Ca-Z O3 101.63(16) . 1_556 O3 Ca-Z O4 87.34(16) . 2_654 O6 Ca-Z O4 78.18(15) . 2_654 O3 Ca-Z O4 172.73(17) 1_556 2_654 O3 Ca-Z O5 122.66(15) . 3 O6 Ca-Z O5 128.76(14) . 3 O3 Ca-Z O5 93.55(16) 1_556 3 O4 Ca-Z O5 81.16(16) 2_654 3 O3 Ca-Z O4 176.38(16) . 2_655 O6 Ca-Z O4 78.03(14) . 2_655 O3 Ca-Z O4 83.54(15) 1_556 2_655 O4 Ca-Z O4 89.34(16) 2_654 2_655 O5 Ca-Z O4 55.28(13) 3 2_655 O3 Ca-Z B2 147.45(18) . 3 O6 Ca-Z B2 99.08(17) . 3 O3 Ca-Z B2 99.25(17) 1_556 3 O4 Ca-Z B2 73.69(17) 2_654 3 O5 Ca-Z B2 29.79(15) 3 3 O4 Ca-Z B2 29.48(16) 2_655 3 O3 Ca-Z O4 53.73(14) . 3_554 O6 Ca-Z O4 156.34(14) . 3_554 O3 Ca-Z O4 83.08(14) 1_556 3_554 O4 Ca-Z O4 100.03(13) 2_654 3_554 O5 Ca-Z O4 73.34(13) 3 3_554 O4 Ca-Z O4 125.64(10) 2_655 3_554 B2 Ca-Z O4 103.05(15) 3 3_554 O3 Ca-Z Sm-Z 106.53(12) . 1_497 O6 Ca-Z Sm-Z 143.56(11) . 1_497 O3 Ca-Z Sm-Z 94.50(12) 1_556 1_497 O4 Ca-Z Sm-Z 81.84(11) 2_654 1_497 O5 Ca-Z Sm-Z 16.35(9) 3 1_497 O4 Ca-Z Sm-Z 71.55(10) 2_655 1_497 B2 Ca-Z Sm-Z 45.69(13) 3 1_497 O4 Ca-Z Sm-Z 57.40(9) 3_554 1_497 O3 Ca-Z B2 27.66(17) . 2_554 O6 Ca-Z B2 129.16(17) . 2_554 O3 Ca-Z B2 85.68(16) 1_556 2_554 O4 Ca-Z B2 100.11(16) 2_654 2_554 O5 Ca-Z B2 100.32(16) 3 2_554 O4 Ca-Z B2 152.40(17) 2_655 2_554 B2 Ca-Z B2 129.68(10) 3 2_554 O4 Ca-Z B2 27.36(15) 3_554 2_554 Sm-Z Ca-Z B2 84.11(13) 1_497 2_554 O3 Ca-Z O2 68.17(19) . . O6 Ca-Z O2 51.99(16) . . O3 Ca-Z O2 70.86(19) 1_556 . O4 Ca-Z O2 113.74(19) 2_654 . O5 Ca-Z O2 163.1(2) 3 . O4 Ca-Z O2 114.59(18) 2_655 . B2 Ca-Z O2 143.70(19) 3 . O4 Ca-Z O2 109.95(16) 3_554 . Sm-Z Ca-Z O2 162.57(14) 1_497 . B2 Ca-Z O2 85.37(18) 2_554 . O3 Ca-Z B1 85.73(18) . . O6 Ca-Z B1 25.33(18) . . O3 Ca-Z B1 86.2(2) 1_556 . O4 Ca-Z B1 96.0(2) 2_654 . O5 Ca-Z B1 151.06(16) 3 . O4 Ca-Z B1 96.05(17) 2_655 . B2 Ca-Z B1 121.74(19) 3 . O4 Ca-Z B1 135.06(16) 3_554 . Sm-Z Ca-Z B1 167.37(13) 1_497 . B2 Ca-Z B1 108.51(19) 2_554 . O2 Ca-Z B1 26.66(19) . . Ca-X O1 Sm-Y 112.9(2) 1_556 2 Ca-X O1 Sm-Z 86.32(2) 1_556 1_498 Sm-Y O1 Sm-Z 35.83(12) 2 1_498 Ca-X O1 Sm-Z 86.32(2) 1_556 2_418 Sm-Y O1 Sm-Z 136.95(14) 2 2_418 Sm-Z O1 Sm-Z 163.102(12) 1_498 2_418 Ca-X O1 Sm-X 104.5 1_556 . Sm-Y O1 Sm-X 112.3(2) 2 . Sm-Z O1 Sm-X 98.280(8) 1_498 . Sm-Z O1 Sm-X 98.280(8) 2_418 . Ca-X O1 Sm-X 0.0 1_556 1_556 Sm-Y O1 Sm-X 112.9(2) 2 1_556 Sm-Z O1 Sm-X 86.32(2) 1_498 1_556 Sm-Z O1 Sm-X 86.32(2) 2_418 1_556 Sm-X O1 Sm-X 104.5(3) . 1_556 Ca-X O1 Ca-Y 112.9(2) 1_556 2 Sm-Y O1 Ca-Y 0.0 2 2 Sm-Z O1 Ca-Y 35.83(12) 1_498 2 Sm-Z O1 Ca-Y 136.95(14) 2_418 2 Sm-X O1 Ca-Y 112.3(2) . 2 Sm-X O1 Ca-Y 112.9(2) 1_556 2 Ca-X O1 Ca-Y 112.9(2) 1_556 . Sm-Y O1 Ca-Y 102.4 2 . Sm-Z O1 Ca-Y 136.95(14) 1_498 . Sm-Z O1 Ca-Y 35.83(12) 2_418 . Sm-X O1 Ca-Y 112.3(2) . . Sm-X O1 Ca-Y 112.9(2) 1_556 . Ca-Y O1 Ca-Y 102.4(3) 2 . B1 O2 Sm-Z 95.95(7) . 2_417 B1 O2 Sm-Z 95.95(7) . 1_497 Sm-Z O2 Sm-Z 160.425(13) 2_417 1_497 B1 O2 Sm-X 130.5(6) . . Sm-Z O2 Sm-X 80.226(7) 2_417 . Sm-Z O2 Sm-X 80.226(7) 1_497 . B1 O2 Sm-X 134.1(6) . 1_554 Sm-Z O2 Sm-X 91.42(3) 2_417 1_554 Sm-Z O2 Sm-X 91.42(3) 1_497 1_554 Sm-X O2 Sm-X 95.4(2) . 1_554 B1 O2 Ca-Z 80.63(13) . 2 Sm-Z O2 Ca-Z 16.7 2_417 2 Sm-Z O2 Ca-Z 170.5 1_497 2 Sm-X O2 Ca-Z 95.20(16) . 2 Sm-X O2 Ca-Z 97.33(14) 1_554 2 B1 O2 Ca-Z 80.63(13) . . Sm-Z O2 Ca-Z 170.5 2_417 . Sm-Z O2 Ca-Z 16.7 1_497 . Sm-X O2 Ca-Z 95.20(16) . . Sm-X O2 Ca-Z 97.33(14) 1_554 . Ca-Z O2 Ca-Z 161.1(3) 2 . B2 O3 Sm-Z 47.5(3) 2_554 1_496 B2 O3 Ca-Z 101.2(3) 2_554 . Sm-Z O3 Ca-Z 73.9 1_496 . B2 O3 Ca-Z 116.3(4) 2_554 1_554 Sm-Z O3 Ca-Z 83.5 1_496 1_554 Ca-Z O3 Ca-Z 99.74(17) . 1_554 B2 O3 Sm-X 109.3(4) 2_554 1_554 Sm-Z O3 Sm-X 156.80(10) 1_496 1_554 Ca-Z O3 Sm-X 117.97(18) . 1_554 Ca-Z O3 Sm-X 111.95(18) 1_554 1_554 B2 O4 Ca-Y 137.7(4) 4_445 . B2 O4 Ca-Z 122.8(4) 4_445 2_456 Ca-Y O4 Ca-Z 99.11(17) . 2_456 B2 O4 Ca-Z 81.0(3) 4_445 2_455 Ca-Y O4 Ca-Z 95.43(17) . 2_455 Ca-Z O4 Ca-Z 89.34(16) 2_456 2_455 B2 O4 Ca-Z 79.0(3) 4_445 3_446 Ca-Y O4 Ca-Z 85.70(15) . 3_446 Ca-Z O4 Ca-Z 119.06(18) 2_456 3_446 Ca-Z O4 Ca-Z 151.12(19) 2_455 3_446 B2 O5 Ca-Y 145.9(4) . 1_554 B2 O5 Ca-Y 108.6(3) . . Ca-Y O5 Ca-Y 98.94(16) 1_554 . B2 O5 Sm-Y 145.9(4) . 1_554 Ca-Y O5 Sm-Y 0.0 1_554 1_554 Ca-Y O5 Sm-Y 98.9 . 1_554 B2 O5 Sm-Z 75.4(3) . 2_417 Ca-Y O5 Sm-Z 116.49(12) 1_554 2_417 Ca-Y O5 Sm-Z 105.64(12) . 2_417 Sm-Y O5 Sm-Z 116.48(12) 1_554 2_417 B2 O5 Ca-Z 85.9(3) . 3_445 Ca-Y O5 Ca-Z 95.31(15) 1_554 3_445 Ca-Y O5 Ca-Z 124.0(2) . 3_445 Sm-Y O5 Ca-Z 95.31(15) 1_554 3_445 Sm-Z O5 Ca-Z 24.6 2_417 3_445 B1 O6 Ca-Z 107.8(4) . . B1 O6 Ca-Y 123.1(4) . 2_655 Ca-Z O6 Ca-Y 102.89(18) . 2_655 B1 O6 Ca-Y 119.9(5) . 2_654 Ca-Z O6 Ca-Y 101.87(17) . 2_654 Ca-Y O6 Ca-Y 98.21(16) 2_655 2_654 B1 O6 Sm-Y 123.1(4) . 2_655 Ca-Z O6 Sm-Y 102.89(18) . 2_655 Ca-Y O6 Sm-Y 0.0 2_655 2_655 Ca-Y O6 Sm-Y 98.21(16) 2_654 2_655 B1 O6 Sm-Y 119.9(5) . 2_654 Ca-Z O6 Sm-Y 101.87(17) . 2_654 Ca-Y O6 Sm-Y 98.21(16) 2_655 2_654 Ca-Y O6 Sm-Y 0.0 2_654 2_654 Sm-Y O6 Sm-Y 98.21(16) 2_655 2_654 O6 B1 O6 120.9(7) 2 . O6 B1 O2 119.5(3) 2 . O6 B1 O2 119.5(3) . . O6 B1 Ca-Z 46.8(2) 2 2 O6 B1 Ca-Z 167.7(5) . 2 O2 B1 Ca-Z 72.71(14) . 2 O6 B1 Ca-Z 167.7(5) 2 . O6 B1 Ca-Z 46.8(2) . . O2 B1 Ca-Z 72.71(14) . . Ca-Z B1 Ca-Z 145.3(3) 2 . O6 B1 Ca-Y 100.5(5) 2 2_654 O6 B1 Ca-Y 38.8(3) . 2_654 O2 B1 Ca-Y 127.8(4) . 2_654 Ca-Z B1 Ca-Y 136.1(3) 2 2_654 Ca-Z B1 Ca-Y 70.47(9) . 2_654 O6 B1 Ca-Y 38.8(3) 2 1_654 O6 B1 Ca-Y 100.5(5) . 1_654 O2 B1 Ca-Y 127.8(4) . 1_654 Ca-Z B1 Ca-Y 70.47(9) 2 1_654 Ca-Z B1 Ca-Y 136.1(3) . 1_654 Ca-Y B1 Ca-Y 67.08(18) 2_654 1_654 O5 B2 O4 119.4(5) . 4_545 O5 B2 O3 120.2(5) . 2_556 O4 B2 O3 120.4(5) 4_545 2_556 O5 B2 Sm-Z 103.4(3) . 2_417 O4 B2 Sm-Z 25.6(3) 4_545 2_417 O3 B2 Sm-Z 131.6(3) 2_556 2_417 O5 B2 Ca-Z 64.4(3) . 3_445 O4 B2 Ca-Z 69.5(3) 4_545 3_445 O3 B2 Ca-Z 140.7(4) 2_556 3_445 Sm-Z B2 Ca-Z 44.8 2_417 3_445 O5 B2 Ca-Z 156.5(4) . 2_556 O4 B2 Ca-Z 73.7(3) 4_545 2_556 O3 B2 Ca-Z 51.1(3) 2_556 2_556 Sm-Z B2 Ca-Z 95.0 2_417 2_556 Ca-Z B2 Ca-Z 137.8(2) 3_445 2_556 O5 B2 Ca-Y 46.6(3) . . O4 B2 Ca-Y 103.3(4) 4_545 . O3 B2 Ca-Y 117.0(4) 2_556 . Sm-Z B2 Ca-Y 107.78(12) 2_417 . Ca-Z B2 Ca-Y 94.22(17) 3_445 . Ca-Z B2 Ca-Y 113.92(19) 2_556 . O5 B2 Ca-Z 118.4(4) . 2 O4 B2 Ca-Z 106.6(4) 4_545 2 O3 B2 Ca-Z 40.9(3) 2_556 2 Sm-Z B2 Ca-Z 101.3 2_417 2 Ca-Z B2 Ca-Z 100.57(18) 3_445 2 Ca-Z B2 Ca-Z 70.91(13) 2_556 2 Ca-Y B2 Ca-Z 149.7(2) . 2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sm-X Sm-Z 67.833(7) 2_417 Sm-X Sm-Z 67.833(7) 1_497 Sm-X Ca-X 3.5862(3) 1_556 Sm-X O1 2.254(7) . Sm-X O1 2.283(6) 1_554 Sm-X O2 2.380(8) . Sm-X O3 2.430(5) 1_556 Sm-X O3 2.430(5) 2_556 Sm-X O2 2.467(7) 1_556 Sm-X Sm-Z 68.302(7) 1_498 Sm-X Sm-Z 68.303(7) 2_418 Ca-Y O1 2.331(4) . Ca-Y O5 2.332(4) 1_556 Ca-Y O4 2.344(5) . Ca-Y O6 2.367(4) 2_455 Ca-Y O6 2.378(5) 2_456 Ca-Y O5 2.386(5) . Ca-Y Ca-X 3.8443(10) 1_556 Ca-Y B2 3.113(6) . Ca-Y Sm-Z 66.066(7) 2_418 Ca-Y B1 3.287(8) 1_456 Ca-Y Sm-Y 3.632(2) 2 Ca-Y Ca-Z 3.5765(16) 3_446 Ca-Z O3 2.339(4) . Ca-Z O6 2.343(5) . Ca-Z O3 2.351(4) 1_556 Ca-Z O4 2.471(5) 2_654 Ca-Z O5 2.504(5) 3 Ca-Z O4 2.628(5) 2_655 Ca-Z B2 2.771(6) 3 Ca-Z O4 2.882(5) 3_554 Ca-Z Sm-Z 65.367(6) 1_497 Ca-Z B2 2.948(6) 2_554 Ca-Z O2 2.9599(17) . Ca-Z B1 3.059(3) . O1 Ca-X 2.283(6) 1_556 O1 Sm-Y 2.331(4) 2 O1 Sm-Z 67.942(7) 1_498 O1 Sm-Z 67.942(7) 2_418 O1 Sm-X 2.283(6) 1_556 O1 Ca-Y 2.331(4) 2 O2 B1 1.391(10) . O2 Sm-Z 68.197(7) 2_417 O2 Sm-Z 68.197(7) 1_497 O2 Sm-X 2.467(7) 1_554 O2 Ca-Z 2.9599(17) 2 O3 B2 1.396(8) 2_554 O3 Sm-Z 65.593(8) 1_496 O3 Ca-Z 2.351(4) 1_554 O3 Sm-X 2.430(5) 1_554 O4 B2 1.380(8) 4_445 O4 Ca-Z 2.471(5) 2_456 O4 Ca-Z 2.628(5) 2_455 O4 Ca-Z 2.882(5) 3_446 O5 B2 1.380(7) . O5 Ca-Y 2.332(4) 1_554 O5 Sm-Y 2.332(4) 1_554 O5 Sm-Z 64.993(8) 2_417 O5 Ca-Z 2.504(5) 3_445 O6 B1 1.375(6) . O6 Ca-Y 2.367(4) 2_655 O6 Ca-Y 2.378(5) 2_654 O6 Sm-Y 2.367(4) 2_655 O6 Sm-Y 2.378(5) 2_654 B1 O6 1.375(6) 2 B1 Ca-Z 3.059(3) 2 B1 Ca-Y 3.287(8) 2_654 B1 Ca-Y 3.287(8) 1_654 B2 O4 1.380(8) 4_545 B2 O3 1.395(8) 2_556 B2 Sm-Z 64.659(9) 2_417 B2 Ca-Z 2.771(6) 3_445 B2 Ca-Z 2.948(6) 2_556 B2 Ca-Z 3.222(6) 2