#------------------------------------------------------------------------------ #$Date: 2022-01-19 11:06:18 +0200 (Wed, 19 Jan 2022) $ #$Revision: 272126 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566036.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_1566036 loop_ _publ_author_name 'Fang, Penglin' 'Tang, Wenyue' 'Shen, Yaoguo' 'Hong, Jinquan' 'Li, Yongming' 'Jia, Junrong' _publ_section_title ; Crystal Structure and Theoretical Analysis of Cs2Ca3(SO4)4 ; _journal_issue 2 _journal_name_full Crystals _journal_page_first 126 _journal_paper_doi 10.3390/cryst12020126 _journal_volume 12 _journal_year 2022 _chemical_formula_sum 'Ca3 Cs2 O16 S4' _chemical_formula_weight 770.30 _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 118.365(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 9.9153(8) _cell_length_b 9.3760(6) _cell_length_c 9.8044(9) _cell_measurement_reflns_used 4299 _cell_measurement_temperature 299(2) _cell_measurement_theta_max 27.45 _cell_measurement_theta_min 2.33 _cell_volume 802.04(11) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 299(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 9439 _diffrn_reflns_theta_full 26.37 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_min 3.19 _exptl_absorpt_coefficient_mu 6.104 _exptl_absorpt_correction_T_max 0.7109 _exptl_absorpt_correction_T_min 0.6409 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.190 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 724 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.860 _refine_diff_density_min -1.163 _refine_diff_density_rms 0.215 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.246 _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_reflns 1635 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.246 _refine_ls_R_factor_all 0.0521 _refine_ls_R_factor_gt 0.0438 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+4.9111P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0832 _refine_ls_wR_factor_ref 0.0864 _reflns_number_gt 1435 _reflns_number_total 1635 _reflns_threshold_expression >2sigma(I) _cod_data_source_file Cs2Ca3SO44.cif _cod_data_source_block mo_61704ccso_0ma-xt-solution _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi Scan' was changed to 'multi-scan' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. data item '_symmetry_cell_setting' value 'Monoclinic' was changed to 'monoclinic' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas ; _cod_original_sg_symbol_H-M P2(1)/c _cod_original_formula_sum 'Cs2 Ca3 S4 O16' _cod_database_code 1566036 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cs1 Cs 0.66389(5) 0.82800(5) 0.55989(5) 0.02967(17) Uani 1 1 d . . . Ca1 Ca 0.24601(14) 0.62804(12) 0.24129(15) 0.0123(3) Uani 1 1 d . . . Ca2 Ca 0.0000 0.0000 0.0000 0.0166(4) Uani 1 2 d S . . S1 S 0.39243(16) 0.93806(15) 0.14757(18) 0.0107(3) Uani 1 1 d . . . S2 S -0.02522(16) 0.34085(15) 0.16829(17) 0.0102(3) Uani 1 1 d . . . O1 O 0.5390(5) 1.0101(5) 0.2385(6) 0.0259(11) Uani 1 1 d . . . O2 O 0.3795(5) 0.8283(5) 0.2465(5) 0.0235(11) Uani 1 1 d . . . O3 O 0.2670(5) 1.0420(5) 0.1031(6) 0.0223(11) Uani 1 1 d . . . O4 O 0.3848(6) 0.8735(5) 0.0089(6) 0.0274(11) Uani 1 1 d . . . O5 O 0.1202(6) 0.4159(6) 0.2309(6) 0.0351(14) Uani 1 1 d . . . O6 O -0.0740(6) 0.3377(6) 0.2892(6) 0.0331(13) Uani 1 1 d . . . O7 O -0.0043(7) 0.1920(5) 0.1399(7) 0.0472(17) Uani 1 1 d . . . O8 O -0.1423(6) 0.4069(5) 0.0277(5) 0.0263(12) 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 Cs1 0.0245(3) 0.0295(3) 0.0202(3) 0.00301(19) -0.00149(19) 0.00058(19) Ca1 0.0092(6) 0.0104(6) 0.0132(7) 0.0022(5) 0.0018(5) -0.0012(4) Ca2 0.0136(9) 0.0124(8) 0.0155(10) -0.0053(7) 0.0001(7) 0.0046(7) S1 0.0098(7) 0.0116(7) 0.0100(7) -0.0005(6) 0.0042(6) -0.0023(5) S2 0.0105(7) 0.0105(7) 0.0094(7) -0.0018(6) 0.0046(6) -0.0017(5) O1 0.014(2) 0.037(3) 0.022(3) -0.003(2) 0.005(2) -0.015(2) O2 0.023(2) 0.025(2) 0.016(3) 0.007(2) 0.005(2) -0.008(2) O3 0.019(2) 0.022(2) 0.025(3) 0.005(2) 0.009(2) 0.0101(19) O4 0.026(3) 0.043(3) 0.014(3) -0.011(2) 0.010(2) -0.001(2) O5 0.020(3) 0.039(3) 0.031(3) 0.012(2) 0.000(2) -0.021(2) O6 0.029(3) 0.057(4) 0.022(3) -0.003(3) 0.019(2) -0.010(3) O7 0.056(4) 0.025(3) 0.036(3) -0.021(3) 0.001(3) 0.015(3) O8 0.027(3) 0.027(3) 0.012(3) 0.004(2) -0.001(2) 0.004(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cs Cs -0.3680 2.1192 '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' S S 0.1246 0.1234 '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' 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 Cs1 Ca1 Cs1 109.37(3) . 2_645 Cs1 Ca1 Cs1 99.94(3) . 3_666 Cs1 Ca1 Cs1 68.628(18) 2_645 3_666 Cs1 Ca1 Ca2 98.48(2) . 1_565 Cs1 Ca1 Ca2 107.89(3) . 2 Cs1 S1 Cs1 68.98(3) . 3_676 Cs1 S1 Cs1 129.40(4) . 2_655 Cs1 S1 Cs1 80.08(3) 3_676 2_655 Cs1 S1 Cs1 113.10(4) 4_575 2_655 Cs1 S1 Cs1 81.47(3) . 4_575 Cs1 S1 Cs1 148.63(4) 3_676 4_575 Cs1 S2 Cs1 149.71(4) 3_666 4_475 Cs1 O1 Cs1 75.84(10) . 3_676 Cs1 O3 Cs1 101.02(12) 3_676 2_655 Ca1 Ca2 Ca1 180.0 3_565 1_545 Ca1 S2 Cs1 94.92(4) 2_545 3_666 Ca1 S2 Cs1 90.80(4) 2_545 4_475 Ca1 S2 Ca2 77.03(4) 2_545 2 Ca1 O1 Cs1 104.75(16) 2_655 . Ca1 O1 Cs1 117.58(17) 2_655 3_676 Ca1 O2 Cs1 105.82(16) . . Ca1 O4 Cs1 100.29(16) 4_575 4_575 Ca1 O5 Cs1 114.19(18) . 3_666 Ca1 O8 Cs1 104.58(15) 3_565 4_475 Ca2 Ca1 Ca2 102.31(3) 1_565 2 Ca2 Ca1 Cs1 112.91(3) 1_565 2_645 Ca2 Ca1 Cs1 122.98(3) 2 2_645 Ca2 Ca1 Cs1 159.64(3) 1_565 3_666 Ca2 Ca1 Cs1 63.638(18) 2 3_666 Ca2 S1 Cs1 125.06(4) 1_565 . Ca2 S1 Cs1 71.78(3) 1_565 3_676 Ca2 S1 Cs1 137.37(4) 1_565 4_575 Ca2 S1 Cs1 77.50(3) 1_565 2_655 Ca2 S2 Cs1 83.91(3) 2 3_666 Ca2 S2 Cs1 68.43(3) 2 4_475 Ca2 O3 Cs1 98.49(15) 1_565 3_676 Ca2 O3 Cs1 111.63(15) 1_565 2_655 Ca2 O6 Ca1 120.8(2) 2 2_545 Ca2 O7 Cs1 100.99(18) . 3_666 S1 Cs1 S1 111.02(3) . 3_676 S1 Ca2 Ca1 126.56(3) 1_545 3_565 S1 Ca2 Ca1 53.44(3) 3_565 3_565 S1 Ca2 Ca1 53.44(3) 1_545 1_545 S1 Ca2 Ca1 126.56(3) 3_565 1_545 S1 Ca2 S1 180.0 1_545 3_565 S1 O1 Cs1 99.1(2) . . S1 O1 Cs1 83.2(2) . 3_676 S1 O1 Ca1 151.4(3) . 2_655 S1 O2 Cs1 110.0(2) . . S1 O2 Ca1 142.8(3) . . S1 O3 Cs1 101.8(2) . 3_676 S1 O3 Cs1 109.6(2) . 2_655 S1 O3 Ca2 129.0(3) . 1_565 S1 O4 Cs1 116.3(3) . 4_575 S1 O4 Ca1 143.2(3) . 4_575 S2 Cs1 S1 148.23(4) 3_666 . S2 Cs1 S1 98.17(3) 3_666 3_676 S2 Cs1 O1 112.13(8) 3_666 3_676 S2 Ca1 Cs1 94.22(4) 2 . S2 Ca1 Cs1 154.71(4) 2 2_645 S2 Ca1 Cs1 117.19(4) 2 3_666 S2 Ca1 Ca2 52.54(3) 2 1_565 S2 Ca1 Ca2 53.77(3) 2 2 S2 Ca2 Ca1 50.43(3) 4_565 3_565 S2 Ca2 Ca1 129.57(3) 2_545 3_565 S2 Ca2 Ca1 129.57(3) 4_565 1_545 S2 Ca2 Ca1 50.43(3) 2_545 1_545 S2 Ca2 S1 91.70(3) 4_565 1_545 S2 Ca2 S1 88.30(3) 2_545 1_545 S2 Ca2 S1 88.30(3) 4_565 3_565 S2 Ca2 S1 91.70(3) 2_545 3_565 S2 Ca2 S2 180.0 4_565 2_545 S2 O5 Cs1 98.9(2) . 3_666 S2 O5 Ca1 146.9(3) . . S2 O6 Ca1 112.4(3) . 2_545 S2 O6 Ca2 126.8(3) . 2 S2 O7 Cs1 93.6(2) . 3_666 S2 O7 Ca2 156.6(4) . . S2 O8 Cs1 118.5(3) . 4_475 S2 O8 Ca1 136.9(3) . 3_565 O1 Cs1 S1 22.41(8) . . O1 Cs1 S1 99.52(8) 3_676 . O1 Cs1 S1 107.31(9) . 3_676 O1 Cs1 S1 22.09(7) 3_676 3_676 O1 Cs1 S2 136.09(9) . 3_666 O1 Cs1 O1 104.16(10) . 3_676 O1 Cs1 O3 125.49(12) . 3_676 O1 Cs1 O3 91.61(12) . 2_645 O1 Ca1 Cs1 67.28(13) 2_645 . O1 Ca1 Cs1 45.02(12) 2_645 2_645 O1 Ca1 Cs1 62.42(13) 2_645 3_666 O1 Ca1 Ca2 134.03(13) 2_645 1_565 O1 Ca1 Ca2 123.60(13) 2_645 2 O1 Ca1 S2 160.26(13) 2_645 2 O1 Ca1 O6 157.01(19) 2_645 2 O1 Ca1 O8 85.63(17) 2_645 3_565 O1 S1 Cs1 74.7(2) . 3_676 O1 S1 Cs1 81.1(2) . 4_575 O1 S1 Cs1 75.6(2) . 2_655 O1 S1 Cs1 58.5(2) . . O1 S1 Ca2 139.9(2) . 1_565 O1 S1 O2 107.2(3) . . O1 S1 O3 109.3(3) . . O2 Cs1 S1 21.29(9) . . O2 Cs1 S1 111.10(10) . 3_676 O2 Cs1 S2 149.10(10) . 3_666 O2 Cs1 O1 93.45(12) . 3_676 O2 Cs1 O1 43.69(11) . . O2 Cs1 O3 132.17(12) . 3_676 O2 Cs1 O3 79.63(13) . 2_645 O2 Cs1 O4 61.35(12) . 4_576 O2 Cs1 O5 132.96(13) . 3_666 O2 Cs1 O7 168.89(15) . 3_666 O2 Cs1 O8 102.10(12) . 4_676 O2 Ca1 Cs1 43.13(12) . . O2 Ca1 Cs1 139.45(13) . 3_666 O2 Ca1 Cs1 103.71(13) . 2_645 O2 Ca1 Ca2 60.87(12) . 1_565 O2 Ca1 Ca2 132.80(14) . 2 O2 Ca1 S2 87.09(14) . 2 O2 Ca1 O1 83.74(18) . 2_645 O2 Ca1 O4 87.34(17) . 4_576 O2 Ca1 O5 176.3(2) . . O2 Ca1 O6 73.39(18) . 2 O2 Ca1 O8 94.56(17) . 3_565 O2 S1 Cs1 48.75(19) . . O2 S1 Cs1 79.5(2) . 3_676 O2 S1 Cs1 89.1(2) . 4_575 O2 S1 Cs1 157.7(2) . 2_655 O2 S1 Ca2 87.7(2) . 1_565 O2 S1 O3 109.5(3) . . O3 Cs1 S1 132.72(8) 3_676 . O3 Cs1 S1 84.93(9) 2_645 . O3 Cs1 S1 21.97(8) 3_676 3_676 O3 Cs1 S1 160.64(9) 2_645 3_676 O3 Cs1 S2 76.28(8) 3_676 3_666 O3 Cs1 S2 69.51(8) 2_645 3_666 O3 Cs1 O1 39.13(10) 3_676 3_676 O3 Cs1 O1 149.04(11) 2_645 3_676 O3 Cs1 O3 141.81(12) 3_676 2_645 O3 Ca2 Ca1 70.85(11) 3_565 3_565 O3 Ca2 Ca1 109.15(11) 1_545 3_565 O3 Ca2 Ca1 109.15(11) 3_565 1_545 O3 Ca2 Ca1 70.85(11) 1_545 1_545 O3 Ca2 S1 160.87(11) 3_565 1_545 O3 Ca2 S1 19.13(11) 1_545 1_545 O3 Ca2 S1 19.13(11) 3_565 3_565 O3 Ca2 S1 160.87(11) 1_545 3_565 O3 Ca2 S2 95.91(12) 3_565 4_565 O3 Ca2 S2 84.09(12) 1_545 4_565 O3 Ca2 S2 84.09(12) 3_565 2_545 O3 Ca2 S2 95.91(12) 1_545 2_545 O3 Ca2 O3 180.0 3_565 1_545 O3 Ca2 O6 94.85(17) 3_565 2_545 O3 Ca2 O6 85.15(17) 1_545 2_545 O3 Ca2 O6 85.15(17) 3_565 4_565 O3 Ca2 O6 94.85(17) 1_545 4_565 O3 S1 Cs1 124.7(2) . . O3 S1 Cs1 56.2(2) . 3_676 O3 S1 Cs1 153.8(2) . 4_575 O3 S1 Cs1 50.57(19) . 2_655 O3 S1 Ca2 31.88(19) . 1_565 O4 Cs1 S1 82.54(9) 4_576 . O4 Cs1 S1 91.84(10) 4_576 3_676 O4 Cs1 S2 109.55(9) 4_576 3_666 O4 Cs1 O1 104.81(11) 4_576 . O4 Cs1 O1 71.28(12) 4_576 3_676 O4 Cs1 O3 97.40(12) 4_576 3_676 O4 Cs1 O3 79.05(12) 4_576 2_645 O4 Cs1 O7 123.78(15) 4_576 3_666 O4 Cs1 O8 161.43(12) 4_576 4_676 O4 Ca1 Cs1 47.43(12) 4_576 . O4 Ca1 Cs1 123.24(14) 4_576 2_645 O4 Ca1 Cs1 67.84(13) 4_576 3_666 O4 Ca1 Ca2 120.62(14) 4_576 1_565 O4 Ca1 Ca2 62.76(12) 4_576 2 O4 Ca1 S2 79.43(14) 4_576 2 O4 Ca1 O1 82.71(18) 4_576 2_645 O4 Ca1 O5 93.56(19) 4_576 . O4 Ca1 O6 98.25(18) 4_576 2 O4 Ca1 O8 167.92(18) 4_576 3_565 O4 S1 Cs1 125.4(2) . . O4 S1 Cs1 165.6(2) . 3_676 O4 S1 Cs1 44.9(2) . 4_575 O4 S1 Cs1 88.4(2) . 2_655 O4 S1 Ca2 97.4(2) . 1_565 O4 S1 O1 110.9(3) . . O4 S1 O2 110.2(3) . . O4 S1 O3 109.6(3) . . O5 Cs1 S1 144.62(11) 3_666 . O5 Cs1 S1 102.90(11) 3_666 3_676 O5 Cs1 S2 23.11(8) 3_666 3_666 O5 Cs1 O1 147.11(14) 3_666 . O5 Cs1 O1 108.72(14) 3_666 3_676 O5 Cs1 O3 82.00(13) 3_666 3_676 O5 Cs1 O3 59.90(14) 3_666 2_645 O5 Cs1 O4 86.69(12) 3_666 4_576 O5 Cs1 O7 43.66(13) 3_666 3_666 O5 Cs1 O8 111.72(12) 3_666 4_676 O5 Ca1 Cs1 72.76(16) . 2_645 O5 Ca1 Cs1 38.42(13) . 3_666 O5 Ca1 Cs1 136.36(13) . . O5 Ca1 Ca2 121.42(13) . 1_565 O5 Ca1 Ca2 50.54(15) . 2 O5 Ca1 S2 96.65(16) . 2 O5 Ca1 O1 92.8(2) . 2_645 O5 Ca1 O6 110.04(19) . 2 O5 Ca1 O8 83.82(19) . 3_565 O5 S2 Cs1 58.0(2) . 3_666 O5 S2 Cs1 102.3(2) . 4_475 O5 S2 Ca1 144.3(2) . 2_545 O5 S2 Ca2 77.4(2) . 2 O5 S2 O6 107.9(3) . . O5 S2 O7 110.0(4) . . O6 Ca1 Cs1 96.38(13) 2 . O6 Ca1 Cs1 138.44(13) 2 2_645 O6 Ca1 Cs1 139.18(13) 2 3_666 O6 Ca1 Ca2 28.68(12) 2 1_565 O6 Ca1 Ca2 75.79(12) 2 2 O6 Ca1 S2 23.87(12) 2 2 O6 Ca2 Ca1 149.44(12) 2_545 3_565 O6 Ca2 Ca1 30.56(12) 4_565 3_565 O6 Ca2 Ca1 30.56(12) 2_545 1_545 O6 Ca2 Ca1 149.44(12) 4_565 1_545 O6 Ca2 S1 73.24(12) 2_545 1_545 O6 Ca2 S1 106.76(12) 4_565 1_545 O6 Ca2 S1 106.76(12) 2_545 3_565 O6 Ca2 S1 73.24(12) 4_565 3_565 O6 Ca2 S2 160.12(12) 2_545 4_565 O6 Ca2 S2 19.88(12) 4_565 4_565 O6 Ca2 S2 19.88(12) 2_545 2_545 O6 Ca2 S2 160.12(12) 4_565 2_545 O6 Ca2 O6 180.0(2) 2_545 4_565 O6 S2 Cs1 89.3(2) . 3_666 O6 S2 Cs1 74.5(2) . 4_475 O6 S2 Ca1 43.8(2) . 2_545 O6 S2 Ca2 33.3(2) . 2 O7 Cs1 S1 152.30(13) 3_666 . O7 Cs1 S1 79.34(10) 3_666 3_676 O7 Cs1 S2 23.43(9) 3_666 3_666 O7 Cs1 O1 97.58(13) 3_666 3_676 O7 Cs1 O1 130.98(15) 3_666 . O7 Cs1 O3 58.68(13) 3_666 3_676 O7 Cs1 O3 91.48(12) 3_666 2_645 O7 Ca2 Ca1 118.79(15) 3 3_565 O7 Ca2 Ca1 61.21(15) . 3_565 O7 Ca2 Ca1 61.21(15) 3 1_545 O7 Ca2 Ca1 118.79(15) . 1_545 O7 Ca2 S1 77.43(16) 3 1_545 O7 Ca2 S1 102.57(16) . 1_545 O7 Ca2 S1 102.57(16) 3 3_565 O7 Ca2 S1 77.43(16) . 3_565 O7 Ca2 S2 77.85(17) 3 4_565 O7 Ca2 S2 102.15(17) . 4_565 O7 Ca2 S2 102.15(17) 3 2_545 O7 Ca2 S2 77.85(17) . 2_545 O7 Ca2 O3 87.0(2) 3 3_565 O7 Ca2 O3 93.0(2) . 3_565 O7 Ca2 O3 93.0(2) 3 1_545 O7 Ca2 O3 87.0(2) . 1_545 O7 Ca2 O6 86.1(2) 3 2_545 O7 Ca2 O6 93.9(2) . 2_545 O7 Ca2 O6 93.9(2) 3 4_565 O7 Ca2 O6 86.1(2) . 4_565 O7 Ca2 O7 180.0 3 . O7 S2 Cs1 63.0(2) . 3_666 O7 S2 Cs1 145.6(2) . 4_475 O7 S2 Ca1 69.7(3) . 2_545 O7 S2 Ca2 129.5(3) . 2 O7 S2 O6 105.4(4) . . O8 Cs1 S1 80.84(8) 4_676 . O8 Cs1 S1 86.46(9) 4_676 3_676 O8 Cs1 S2 88.98(9) 4_676 3_666 O8 Cs1 O1 58.45(11) 4_676 . O8 Cs1 O1 103.41(11) 4_676 3_676 O8 Cs1 O3 87.90(12) 4_676 3_676 O8 Cs1 O3 107.54(12) 4_676 2_645 O8 Cs1 O7 74.08(14) 4_676 3_666 O8 Ca1 Cs1 44.74(12) 3_565 2_645 O8 Ca1 Cs1 103.80(12) 3_565 3_666 O8 Ca1 Cs1 129.61(13) 3_565 . O8 Ca1 Ca2 70.27(12) 3_565 1_565 O8 Ca1 Ca2 122.45(13) 3_565 2 O8 Ca1 S2 112.57(13) 3_565 2 O8 Ca1 O6 93.72(17) 3_565 2 O8 S2 Cs1 160.2(2) . 3_666 O8 S2 Cs1 43.6(2) . 4_475 O8 S2 Ca1 100.1(2) . 2_545 O8 S2 Ca2 112.0(2) . 2 O8 S2 O5 112.3(3) . . O8 S2 O6 110.5(3) . . O8 S2 O7 110.4(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cs1 S1 3.7833(16) . Cs1 S1 3.8564(16) 3_676 Cs1 S2 3.6568(15) 3_666 Cs1 O1 3.266(5) . Cs1 O1 3.746(5) 3_676 Cs1 O2 3.026(5) . Cs1 O3 3.275(5) 3_676 Cs1 O3 3.354(5) 2_645 Cs1 O4 3.188(5) 4_576 Cs1 O5 3.138(5) 3_666 Cs1 O7 3.263(6) 3_666 Cs1 O8 3.248(5) 4_676 Ca1 Cs1 4.4653(14) 2_645 Ca1 Cs1 4.6072(13) 3_666 Ca1 Ca2 4.2692(12) 1_565 Ca1 Ca2 4.4388(13) 2 Ca1 S2 3.3769(19) 2 Ca1 O1 2.325(4) 2_645 Ca1 O2 2.284(5) . Ca1 O4 2.312(5) 4_576 Ca1 O5 2.324(5) . Ca1 O6 2.526(5) 2 Ca1 O8 2.354(5) 3_565 Ca2 Ca1 4.2692(12) 3_565 Ca2 Ca1 4.2692(12) 1_545 Ca2 S1 3.4959(15) 1_545 Ca2 S1 3.4960(15) 3_565 Ca2 S2 3.4775(15) 4_565 Ca2 S2 3.4775(15) 2_545 Ca2 O3 2.376(5) 3_565 Ca2 O3 2.376(5) 1_545 Ca2 O6 2.384(5) 2_545 Ca2 O6 2.384(5) 4_565 Ca2 O7 2.276(5) 3 Ca2 O7 2.276(5) . S1 Cs1 3.8564(16) 3_676 S1 Cs1 4.0503(16) 4_575 S1 Cs1 4.0911(15) 2_655 S1 Ca2 3.4959(15) 1_565 S1 O1 1.461(4) . S1 O2 1.461(5) . S1 O3 1.474(4) . S1 O4 1.457(5) . S2 Cs1 3.6568(15) 3_666 S2 Cs1 4.1423(15) 4_475 S2 Ca1 3.3768(19) 2_545 S2 Ca2 3.4775(15) 2 S2 O5 1.453(5) . S2 O6 1.478(5) . S2 O7 1.457(5) . S2 O8 1.453(5) . O1 Cs1 3.746(5) 3_676 O1 Ca1 2.325(4) 2_655 O3 Cs1 3.275(5) 3_676 O3 Cs1 3.354(5) 2_655 O3 Ca2 2.376(5) 1_565 O4 Cs1 3.188(5) 4_575 O4 Ca1 2.312(5) 4_575 O5 Cs1 3.138(5) 3_666 O6 Ca1 2.526(5) 2_545 O6 Ca2 2.384(5) 2 O7 Cs1 3.263(6) 3_666 O8 Cs1 3.248(5) 4_475 O8 Ca1 2.354(5) 3_565