#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:23:52 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297658 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023394.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023394 loop_ _publ_author_name 'Nuss, J\"urgen' 'M\"uhle, Claus' 'Hayama, Kyouhei' 'Abdolazimi, Vahideh' 'Takagi, Hidenori' _publ_section_title ; Tilting structures ininverseperovskites,M3TtO (M= Ca, Sr, Ba, Eu;Tt= Si, Ge, Sn, Pb) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 300 _journal_page_last 312 _journal_paper_doi 10.1107/S2052520615006150 _journal_volume 71 _journal_year 2015 _chemical_formula_moiety 'Ca3 Ge O' _chemical_formula_sum 'Ca3 Ge O' _chemical_formula_weight 208.83 _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P m -3 m' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 4.7452(13) _cell_length_b 4.7452(13) _cell_length_c 4.7452(13) _cell_measurement_reflns_used 687 _cell_measurement_temperature 500(2) _cell_measurement_theta_max 35.12 _cell_measurement_theta_min 4.29 _cell_volume 106.85(5) _computing_cell_refinement 'Bruker Suite (Bruker AXS, 2013)' _computing_data_collection 'Bruker Suite (Bruker AXS, 2013)' _computing_data_reduction 'Bruker Suite (Bruker AXS, 2013)' _computing_structure_refinement 'SHELXL (Sheldrick, 2008)' _computing_structure_solution 'SHELXL (Sheldrick, 2008)' _diffrn_ambient_temperature 500(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'SMART APEX I, Bruker AXS' _diffrn_measurement_method \wscan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1694 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 35.116 _diffrn_reflns_theta_min 4.295 _exptl_absorpt_coefficient_mu 10.559 _exptl_absorpt_correction_T_max 0.272 _exptl_absorpt_correction_T_min 0.194 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of G\"ottingen. Germany. ; _exptl_crystal_colour grey _exptl_crystal_density_diffrn 3.245 _exptl_crystal_description block _exptl_crystal_F_000 100 _exptl_crystal_size_max 0.030 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.401 _refine_diff_density_min -0.241 _refine_ls_extinction_coef 0.007(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.258 _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_reflns 74 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.258 _refine_ls_R_factor_all 0.0162 _refine_ls_R_factor_gt 0.0162 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+0.0516P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.0406 _reflns_number_gt 73 _reflns_number_total 74 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dk5032sup1.cif _cod_data_source_block Ca3GeO_500K _cod_depositor_comments 'Adding Fobs data.' _cod_original_cell_volume 106.85(9) _cod_database_code 2023394 _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_estimated_absorpt_t_min 0.742 _shelx_estimated_absorpt_t_max 0.817 _shelx_hkl_file ; 0 0 -1 57.8953 3.57666 1 0 0 -1 56.7797 4.04294 2 0 0 -1 57.2109 4.71219 3 0 -1 0 56.6181 3.84359 1 0 -1 0 60.7883 3.40884 2 0 1 0 60.8462 4.79794 3 1 0 0 71.1860 5.02316 1 -1 0 0 56.8535 4.06180 2 0 -1 -1 729.550 24.8408 1 0 -1 1 690.978 23.3954 2 -1 -1 0 694.644 24.6735 1 -1 -1 0 691.895 23.1947 2 -1 0 1 710.482 23.5810 2 1 0 -1 704.010 23.6546 1 1 0 -1 685.519 26.3096 3 -1 1 0 702.197 22.3129 2 -1 1 0 680.723 25.7970 3 -1 0 -1 690.502 25.3385 1 -1 0 -1 694.688 23.1268 2 -1 0 -1 710.547 24.6870 3 0 1 -1 733.620 27.8929 3 0 1 1 704.219 26.7915 3 1 1 0 715.693 25.9838 3 0 -1 1 703.498 21.8744 1 -1 -1 -1 8005.37 219.171 2 1 1 1 7820.89 251.185 3 1 1 -1 6975.45 236.269 1 1 1 -1 8048.73 253.744 3 -1 1 1 8109.83 218.295 2 1 -1 -1 7534.27 233.991 1 1 -1 1 6630.52 233.004 1 -1 -1 -1 8117.44 235.198 1 -1 1 -1 8194.84 220.893 2 -1 1 -1 8389.18 252.412 3 -1 -1 1 7934.86 221.566 2 0 0 -2 9346.42 289.734 1 0 -2 0 9602.84 272.772 2 0 2 0 9999.99 315.478 3 -2 0 0 9815.92 274.988 2 0 -2 0 9704.91 290.825 1 0 0 -2 9933.32 315.322 3 0 0 2 9744.64 274.190 2 -2 1 0 51.3802 4.44152 2 0 1 -2 62.2023 6.68731 3 2 -1 0 60.0249 5.63271 1 2 1 0 45.6661 3.92432 3 1 0 -2 53.2871 3.81456 1 0 -1 -2 55.7638 5.81103 3 -1 2 0 50.7450 5.24473 3 0 -1 -2 48.2144 4.62811 1 -1 0 -2 53.4951 4.99289 1 -1 0 -2 47.6358 4.50822 2 -1 0 -2 51.6230 4.70780 3 -2 0 -1 47.4344 4.57471 2 -2 1 0 53.0202 3.79124 3 -1 2 0 51.9474 3.65258 2 0 -1 2 48.3788 4.71609 2 -2 0 1 48.3041 4.76351 2 2 0 1 51.1604 5.64268 1 0 -2 1 51.8992 3.51545 1 -2 -1 0 41.9436 4.41813 2 2 1 0 52.1710 5.47346 1 -1 0 2 52.4642 4.69203 2 2 0 -1 52.9179 4.58108 3 2 0 -1 51.3652 4.77908 1 0 -2 1 52.0877 4.58394 2 0 2 -1 56.5001 6.17413 3 1 -2 0 51.3708 4.68098 1 0 -1 2 54.0080 2.72969 1 -1 -2 0 47.0669 4.37792 1 0 -2 -1 50.3878 4.92227 1 0 2 1 42.9683 5.18659 3 1 2 0 52.4908 5.57170 3 -1 -2 0 51.8592 4.35267 2 1 0 -2 48.0865 5.62212 3 -1 -1 -2 499.139 21.3104 1 -1 2 1 496.444 22.6628 3 1 1 -2 524.939 24.3272 3 1 1 -2 503.100 15.9648 1 -2 -1 1 495.797 20.6649 2 -1 -2 1 493.924 18.1922 1 -1 -2 1 506.062 20.0958 2 1 2 -1 500.629 23.2623 3 1 -2 -1 526.290 21.0298 1 2 1 -1 528.657 22.5019 3 2 -1 -1 492.065 20.8023 1 -1 -2 -1 515.470 21.1301 1 -1 -2 -1 501.969 17.1970 2 1 2 1 488.689 21.8232 3 -2 -1 -1 483.694 19.1447 2 -1 2 -1 502.533 19.3372 2 -1 2 -1 502.763 22.7720 3 1 -2 1 503.237 19.1073 1 -2 1 1 494.065 18.4552 2 -2 1 1 502.860 21.3661 3 -1 1 2 520.205 17.9131 2 1 -1 -2 495.951 20.0517 1 -1 -1 -2 485.618 18.0332 2 -1 -1 2 475.180 20.0879 2 -2 1 -1 487.646 19.4284 2 2 -1 1 516.611 21.5767 1 -2 -1 -1 508.969 22.3724 1 2 1 1 497.956 19.1420 3 2 1 -1 517.677 20.3793 1 1 -1 2 488.880 19.0434 1 -1 1 -2 493.135 20.0478 2 -1 1 -2 535.023 22.7322 3 1 -1 -2 518.324 23.1402 3 0 -2 2 6324.82 179.020 2 2 0 -2 6042.78 203.758 3 -2 2 0 6086.11 175.978 2 -2 2 0 6142.93 202.354 3 0 -2 2 6082.56 182.436 1 -2 -2 0 6062.05 189.284 1 -2 0 -2 6243.77 199.915 3 2 -2 0 6012.68 189.028 1 2 2 0 6185.74 202.541 3 0 -2 -2 6203.45 189.418 1 -2 0 -2 6174.17 178.106 2 2 0 -2 6015.13 186.993 1 -2 -2 0 6219.34 178.198 2 -2 0 2 6254.55 178.694 2 0 2 -2 6296.97 206.744 3 0 2 2 6232.10 204.702 3 1 2 2 57.3011 6.16030 3 -2 2 1 52.4021 3.77508 2 -2 1 -2 42.8142 6.46962 2 2 -2 1 59.3054 5.54664 1 2 1 -2 66.5749 7.18951 3 -2 2 -1 54.7103 5.25696 2 2 -1 -2 60.8351 5.74439 1 -1 -2 2 55.0616 7.36563 2 1 2 -2 49.3340 8.50778 3 2 -1 -2 59.2531 6.61051 3 -2 2 1 53.4171 5.65248 3 2 -2 -1 58.3574 5.92958 1 -2 2 -1 54.7035 5.37009 3 2 1 -2 56.6041 4.00457 1 -1 2 2 46.8059 7.73248 3 -2 -2 1 52.6989 7.14229 2 -1 2 -2 57.9882 7.67886 2 -1 2 -2 48.3183 7.99638 3 1 -2 2 56.6382 4.11834 1 1 -2 -2 62.0215 6.06830 1 2 1 2 52.9086 4.39025 3 -1 -2 -2 54.8179 3.52716 2 -1 -2 -2 56.2920 7.52721 1 -2 -1 -2 52.7958 7.77139 1 -2 -1 -2 54.1783 4.87829 2 -2 1 -2 61.6542 4.91494 3 2 2 -1 60.0381 6.40154 3 2 2 1 53.1369 4.90577 3 -2 -2 -1 52.9664 4.59179 2 2 2 -1 73.0864 5.66373 1 -2 -2 -1 51.8813 7.39935 1 -2 -1 2 62.6036 8.04978 2 2 -1 2 57.6611 5.67187 1 -2 1 2 60.3913 4.74265 2 -2 2 2 4017.88 118.148 2 2 -2 -2 4142.26 131.199 1 -2 -2 2 4101.24 125.439 2 -2 -2 -2 4219.69 121.022 2 2 2 -2 4283.04 125.407 1 -2 2 -2 4062.71 123.834 2 -2 -2 -2 4158.95 133.286 1 2 2 -2 4172.86 143.617 3 2 -2 2 3939.06 128.658 1 -2 2 2 4125.77 141.851 3 2 2 2 4079.22 138.221 3 -2 2 -2 4135.94 140.022 3 0 -3 0 141.418 7.47392 2 3 0 0 145.529 10.7896 1 0 3 0 151.456 11.1999 3 0 -3 0 139.922 8.92145 1 0 0 3 125.977 8.30088 2 0 0 -3 139.831 8.11695 1 0 0 -3 160.395 11.4375 3 -3 0 0 139.266 9.35701 2 1 3 0 250.894 15.7891 3 -1 0 -3 270.927 14.1694 1 0 1 3 270.314 11.7550 2 0 -1 3 240.390 13.5022 2 -3 -1 0 264.008 14.1236 2 3 0 -1 286.672 15.3306 1 3 0 -1 260.946 12.9687 3 -1 -3 0 273.315 12.5154 2 -1 3 0 265.246 15.8394 3 -3 0 -1 269.906 14.1004 2 -3 1 0 269.021 13.5341 2 0 3 -1 265.357 16.8832 3 -1 0 3 270.168 13.4535 2 1 -3 0 259.983 13.6751 1 -1 0 -3 244.650 13.2950 2 -3 0 1 265.128 14.0248 2 3 0 1 275.691 16.1605 1 0 -1 3 269.757 10.5678 1 3 1 0 278.960 15.8530 1 0 -3 -1 268.302 14.5796 1 0 3 1 274.242 16.3028 3 0 -3 1 265.841 12.0726 1 0 -3 1 260.253 12.9548 2 0 1 -3 271.231 17.1349 3 1 0 -3 258.728 11.9012 1 0 -1 -3 256.717 13.6738 1 0 -1 -3 257.329 16.0955 3 1 0 -3 263.774 16.5032 3 -1 0 -3 263.649 15.1158 3 -1 -3 0 270.599 13.5976 1 3 -1 -1 3398.13 110.658 1 1 -3 -1 3326.10 109.602 1 -1 1 3 3474.92 101.073 2 3 1 1 3209.49 112.330 1 -3 -1 -1 3521.51 103.893 2 -1 -3 1 3364.88 103.293 2 -1 3 1 3459.94 119.470 3 -1 1 -3 3489.57 104.910 2 1 3 -1 3365.10 120.122 3 1 -1 3 3245.94 106.281 1 3 1 -1 3273.34 109.490 1 3 1 -1 3328.04 115.518 3 1 1 -3 3404.79 102.333 1 -1 -1 3 3378.77 104.593 2 -1 -3 -1 3461.76 110.224 1 1 1 -3 3495.37 121.747 3 -3 1 1 3421.96 115.087 3 3 -1 1 3320.42 111.825 1 -1 -3 1 3419.05 106.108 1 -1 -1 -3 3418.47 110.313 1 -1 -1 -3 3537.93 101.855 2 1 -1 -3 3464.15 108.349 1 -1 1 -3 3595.44 119.425 3 -3 1 1 3416.73 102.582 2 -1 -3 -1 3531.95 99.1420 2 1 3 1 3396.28 118.370 3 -1 3 -1 3591.31 120.033 3 1 -1 -3 3369.12 120.048 3 1 -3 1 3338.03 106.791 1 -3 1 -1 3450.40 103.814 2 -1 -1 -3 3438.80 118.109 3 -3 -1 1 3465.74 105.139 2 2 0 -3 106.154 7.01814 1 0 -2 -3 117.858 9.21749 1 2 0 -3 103.754 10.4086 3 -2 0 -3 102.467 7.83119 3 0 2 3 98.5450 9.74314 3 -3 -2 0 109.458 8.61275 2 0 2 -3 101.844 10.8319 3 0 -3 -2 97.2410 8.72029 1 -3 2 0 95.0098 7.35676 2 3 0 2 116.891 10.4774 1 2 0 3 113.095 9.91587 1 0 3 -2 113.379 11.0276 3 -2 0 3 97.2479 8.19897 2 -3 0 -2 118.822 8.99619 2 -2 3 0 106.542 6.57910 2 0 2 3 109.242 5.29086 2 0 -2 3 102.452 8.74207 2 0 -3 2 104.813 5.35313 1 -2 -3 0 106.793 8.57375 1 -2 -3 0 96.8541 7.50129 2 2 -3 0 102.070 8.48132 1 -3 0 2 99.5141 8.56955 2 3 0 -2 105.040 8.12573 1 3 0 -2 116.163 9.12981 3 2 3 0 93.9377 8.94679 3 -3 2 0 103.170 6.95375 3 3 -2 0 112.127 9.41814 1 0 -3 2 97.9540 8.19156 2 3 2 0 119.105 9.83871 1 -2 3 0 101.626 8.94172 3 -2 0 -3 102.958 8.38643 2 0 3 2 110.425 10.2897 3 3 2 0 96.1561 7.14976 3 -1 -3 2 233.742 14.0222 2 2 -1 -3 239.500 16.5730 3 3 1 -2 247.275 15.0167 3 3 -2 -1 236.212 14.7369 1 -3 1 2 221.564 12.1919 2 -2 3 1 223.272 14.8821 3 3 1 -2 229.735 12.1892 1 -3 2 -1 223.309 12.8990 2 3 2 1 217.726 11.5128 3 -2 -1 3 222.322 14.1121 2 1 -2 3 220.971 9.96933 1 -2 -3 -1 223.934 11.3730 2 -1 -2 -3 221.268 10.0988 2 -2 1 -3 235.088 13.9259 2 -1 2 3 232.509 16.1828 3 -3 -1 -2 220.420 12.8728 2 -3 -2 1 238.098 14.3762 2 1 2 -3 218.887 17.2533 3 -1 -2 -3 220.753 14.5369 1 -2 3 1 221.156 9.41306 2 -2 -3 -1 210.432 14.1398 1 2 -1 -3 238.069 13.1456 1 3 -1 2 238.568 14.8835 1 -1 3 -2 215.812 15.7673 3 -3 2 -1 228.445 11.7962 3 2 -3 1 235.307 13.0324 1 1 -3 -2 224.719 14.0847 1 1 3 2 240.038 15.2268 3 2 3 -1 219.291 15.4098 3 -2 1 -3 235.129 13.4041 3 -2 -3 1 213.857 13.0749 2 3 2 -1 242.531 13.4828 1 2 -3 -1 229.721 14.0514 1 -2 -1 -3 236.374 15.2547 1 -3 -2 -1 237.563 13.0656 2 1 -3 2 224.701 10.7722 1 -1 -2 3 219.701 14.0809 2 -2 -3 1 215.507 11.9873 1 -3 -1 2 235.196 14.4755 2 1 2 3 212.180 14.5327 3 -2 3 -1 216.403 12.1239 2 3 2 -1 225.191 13.8134 3 3 -1 -2 213.654 13.8307 3 2 1 -3 219.705 9.36328 1 -3 1 -2 225.040 13.5384 2 3 -1 -2 223.036 13.7555 1 1 -2 -3 218.478 13.5961 1 3 1 2 275.110 17.2971 1 -2 3 -1 202.718 13.9219 3 -1 -3 -2 211.940 14.1902 1 2 1 -3 211.227 16.2644 3 2 -1 3 219.720 12.7947 1 -2 -1 -3 222.660 12.2832 2 3 -2 1 221.193 13.9738 1 -1 3 2 238.968 16.0108 3 -3 2 1 241.364 13.5906 3 -1 2 -3 227.646 14.5513 2 -1 2 -3 230.348 16.0724 3 -3 2 1 222.880 11.4222 2 -2 1 3 224.417 11.8102 2 1 3 -2 226.970 16.8123 3 2 3 1 215.392 13.9290 3 1 -3 2 208.813 12.6094 2 -3 -2 -1 233.420 15.5697 1 3 2 -2 84.7034 6.19786 1 -2 2 3 75.1584 4.65982 2 2 2 3 74.3198 7.06033 3 -2 -2 -3 82.4255 11.2395 1 2 3 -2 59.9267 10.1920 3 2 2 -3 57.0617 10.5880 3 -3 -2 -2 77.9769 11.2184 1 -3 2 -2 80.9336 10.4983 2 3 -2 2 80.3202 7.68721 1 -3 2 -2 86.0639 6.07534 3 -2 2 3 82.5907 11.9517 3 2 -2 -3 83.1689 8.08995 1 -2 3 2 82.8890 11.9843 3 -2 -3 -2 81.0614 10.9218 1 -2 -3 -2 73.8089 5.21552 2 -2 -2 3 78.8301 10.9387 2 -2 3 -2 75.8592 10.0627 2 3 2 -2 84.0088 8.51246 3 -2 2 -3 64.6402 6.78145 3 2 -2 3 67.7396 5.82237 1 2 -3 -2 84.7591 8.42856 1 -3 -2 -2 71.8880 6.51648 2 -3 2 2 73.8484 7.38686 3 3 -2 -2 62.5679 9.22567 1 -2 3 -2 87.5156 8.52975 3 -3 -2 2 78.3895 10.9238 2 -2 2 -3 69.4793 10.0241 2 -2 -2 -3 77.6173 5.82266 2 2 3 2 81.0865 7.91043 3 3 2 2 87.5867 6.04210 3 2 -3 2 78.5317 6.49019 1 -2 -3 2 65.0871 9.49762 2 3 3 0 129.171 10.0059 3 -3 3 0 132.468 9.70394 3 -3 0 -3 121.143 9.86680 2 -3 3 0 127.343 8.32035 2 3 0 -3 127.953 8.92952 1 3 0 -3 129.416 12.0503 3 -3 -3 0 117.579 9.43584 2 -3 0 3 125.661 10.0962 2 0 3 3 133.484 12.4912 3 0 -3 -3 118.925 10.4975 1 0 -3 3 127.975 10.5901 2 3 -3 0 134.754 11.0593 1 0 3 -3 128.682 13.0606 3 -3 -3 0 132.018 10.6394 1 3 0 3 161.359 12.8020 1 3 1 3 1574.80 64.3885 1 -3 3 1 1710.93 65.4044 3 3 -3 1 1726.50 61.6359 1 -3 -1 -3 1707.01 57.8196 2 3 3 -1 1750.17 59.9714 1 -3 -1 3 1688.61 59.9358 2 3 -3 -1 1733.48 62.9238 1 -3 -3 -1 1724.43 56.9092 2 -1 -3 3 1727.27 60.5225 2 -3 3 1 1674.35 53.4839 2 -3 -3 -1 1706.06 63.8934 1 3 -1 3 1699.93 62.3439 1 -1 3 -3 1699.31 69.3231 3 1 3 3 1718.85 66.6866 3 1 3 -3 1753.48 71.4143 3 -3 -3 1 1695.59 59.4260 2 3 3 -1 1646.09 65.7029 3 -3 3 -1 1697.63 57.4780 2 -3 3 -1 1691.73 64.0045 3 3 -1 -3 1743.66 60.8183 1 3 3 1 1700.34 63.4111 3 -1 3 3 1665.41 68.0492 3 3 1 -3 1765.87 69.0690 3 -1 -3 -3 1678.93 63.2431 1 1 -3 3 1678.37 58.9411 2 -3 1 -3 1659.94 59.2552 2 -3 1 3 1733.16 56.7245 2 3 -1 -3 1680.00 67.4578 3 1 -3 -3 1697.47 62.5123 1 -3 -2 -3 131.227 9.08464 2 -3 -2 -3 122.613 12.1382 1 -2 3 3 110.192 11.5907 3 3 2 3 108.481 7.93609 3 -3 2 3 128.724 11.8249 3 -3 3 2 102.031 9.72194 3 2 -3 -3 131.486 11.3876 1 3 3 -2 113.407 11.4662 3 -3 3 -2 122.886 10.5081 2 -2 -3 3 129.495 11.5681 2 3 -3 -2 127.189 11.3038 1 3 -2 -3 111.898 10.3535 1 -3 -3 2 109.688 10.5287 2 2 3 -3 85.8330 13.5406 3 3 3 2 110.679 8.74861 3 -2 -3 -3 108.950 11.3544 1 -2 3 -3 103.738 10.5528 3 -3 3 -2 107.632 8.98371 3 -3 -3 -2 109.626 11.4762 1 2 -3 3 109.477 7.50404 1 -3 -2 3 121.746 11.4424 2 3 -2 3 122.416 9.48224 1 3 2 -3 121.491 12.8608 3 -3 -3 -2 116.120 8.28222 2 -3 2 -3 123.285 11.0959 2 3 -3 2 105.151 8.96941 1 -2 3 -3 99.2117 13.1777 2 2 3 3 124.243 10.5693 3 3 3 -3 952.844 44.9071 3 3 -3 3 874.799 35.8811 1 -3 -3 3 905.966 39.5778 2 -3 3 3 929.147 43.8222 3 3 3 3 910.336 38.9245 3 -3 3 -3 960.476 39.7983 2 3 -3 -3 869.673 40.2300 1 -3 -3 -3 931.509 43.2070 1 0 0 -4 2986.07 95.6996 1 0 0 4 2942.69 92.1516 2 -4 0 0 3068.27 94.4078 2 0 0 -4 3134.67 109.561 3 4 0 0 2743.38 100.960 1 0 -4 0 2991.25 97.2512 1 0 4 0 2916.88 107.745 3 0 -4 0 3039.62 89.2749 2 -4 1 0 36.6127 6.76457 2 0 -1 -4 35.9142 8.46232 3 -4 -1 0 35.8921 6.61356 2 0 4 -1 38.5798 8.96351 3 -1 0 4 33.6684 5.96727 2 -1 -4 0 34.1563 5.24399 2 1 4 0 41.1019 8.69317 3 -4 0 -1 30.2817 6.42349 2 4 -1 0 42.7107 8.51278 1 -1 -4 0 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29.4365 1 -2 -2 -6 438.447 27.3368 1 -2 6 -2 461.300 29.1265 3 -6 -2 2 479.282 27.8973 2 -2 2 6 425.522 31.1362 3 2 -2 6 476.967 26.8931 2 -6 2 -2 489.738 27.3662 2 6 -2 2 477.211 28.9775 1 -6 -3 0 -0.0957 2.10444 2 0 -3 6 0.96317 2.62604 2 0 3 -6 10.7655 5.88829 3 0 3 6 4.38713 3.91653 3 0 6 3 3.35479 3.49702 3 6 3 0 1.99583 1.50048 1 6 0 3 0.25220 1.72306 1 3 0 -6 4.19380 5.04614 3 -3 0 -6 2.36718 2.47291 2 0 6 -3 5.18995 3.25423 3 -3 6 0 12.8532 3.64166 3 0 -3 -6 3.49944 1.99690 1 -6 0 3 -1.0037 1.95967 2 -6 0 -3 1.56112 2.14803 2 3 -6 0 2.73575 1.45505 1 3 6 0 8.69286 3.36201 3 6 -3 0 7.23174 4.67721 1 0 -6 3 2.49060 1.91198 2 0 -6 -3 1.47330 1.95981 1 -6 3 0 3.97068 2.00019 2 3 6 -1 77.4241 12.8360 3 -3 -6 -1 86.9155 8.87474 1 3 1 6 99.9831 14.2306 1 -6 -3 1 71.3798 11.3608 2 1 3 -6 61.5305 11.8837 3 6 -1 3 88.9576 13.7230 1 3 -6 1 76.1102 7.82149 1 -6 -1 -3 96.7724 13.2408 2 -1 -6 3 74.7619 10.1293 2 1 6 3 94.9073 14.8139 3 -3 6 1 92.4873 9.60922 3 1 -6 -3 81.3316 12.5850 1 3 -1 -6 102.560 15.9043 3 6 3 1 72.7940 11.5609 1 -1 -3 -6 78.5528 11.2775 1 1 -3 6 86.6456 13.6310 2 -3 -1 6 77.9107 11.3585 2 -3 1 -6 83.3965 7.93735 2 -1 6 -3 84.3867 9.41444 3 -6 3 -1 87.1819 8.33556 2 6 -3 -1 82.1024 13.9940 1 -1 3 6 93.1409 15.3166 3 -6 1 3 67.9178 6.20114 2 6 -1 -3 76.8027 11.2221 1 -1 6 3 116.546 18.6740 3 -6 -1 3 96.2158 14.1292 2 -1 3 -6 76.5348 8.23651 3 6 -3 1 90.4650 14.0544 1 -1 -6 -3 69.3446 12.6617 1 1 6 -3 74.5704 15.5641 3 1 -3 -6 77.6064 7.94838 1 -6 -3 -1 85.8599 8.35875 2 6 1 3 94.8889 15.4159 1 -3 6 -1 85.0440 9.15228 3 -6 1 -3 80.0793 12.8679 2 -1 -3 6 82.4016 13.7914 2 3 -6 -1 80.0553 12.4467 1 3 1 -6 83.9852 13.7138 3 1 3 6 87.7361 14.2114 3 3 6 1 80.3364 13.0174 3 -2 3 6 -3.0236 3.48264 3 -6 3 -2 4.20636 2.40093 2 2 -6 -3 8.02374 2.17813 1 2 -3 6 2.14875 2.01326 2 -6 -3 2 -0.6724 2.18175 2 2 6 3 6.90791 3.07470 3 -2 -3 -6 0.88357 2.34725 1 6 -2 3 2.51870 1.83960 1 -2 6 -3 6.80038 3.35104 3 2 3 -6 -1.9406 4.35202 3 -2 -6 3 7.08448 2.03868 2 6 3 2 3.14023 2.26080 1 6 -3 -2 6.37790 2.04221 1 -3 -6 -2 1.05285 2.07216 1 -6 -2 -3 -1.2151 2.25896 2 3 6 -2 2.75817 3.37013 3 -3 6 2 6.92559 3.14504 3 -3 -2 6 6.90883 2.90418 2 2 6 -3 3.81784 3.72485 3 -6 -2 3 11.1963 3.11190 2 3 6 2 9.42764 2.95901 3 -2 -3 6 6.05126 3.42249 2 3 2 -6 1.65536 4.72505 3 6 -2 -3 1.68211 1.98080 1 -2 -6 -3 3.83206 2.26033 1 3 -6 -2 2.55637 1.93162 1 3 -2 6 7.49835 2.87004 2 2 3 6 1.51906 3.22496 3 6 2 3 2.35846 2.05741 1 -6 2 -3 -1.7517 2.48245 2 -3 2 6 -5.0748 3.37568 3 -6 -3 -2 2.91621 2.18029 2 -2 6 3 6.04176 3.14730 3 6 -3 2 5.29355 1.72657 1 -6 -3 3 35.2761 6.32779 2 3 3 -6 29.3651 6.45568 3 -3 3 6 43.7070 8.42146 3 -6 3 -3 43.4295 7.78491 2 -3 -6 -3 50.7733 10.3096 1 6 -3 -3 37.7415 6.90325 1 -3 -3 6 46.4639 8.21334 2 -3 6 3 49.9488 7.33386 3 3 -3 6 48.5019 9.19420 2 -3 -3 -6 34.8372 6.70805 1 6 3 3 30.7366 7.24221 1 -6 -3 -3 43.5224 4.17599 2 6 -3 3 62.8209 9.48824 1 3 -6 -3 57.1121 10.4824 1 3 6 -3 45.3302 6.99198 3 0 4 -6 255.751 20.1718 3 0 -6 -4 327.665 23.1571 1 4 0 -6 292.757 22.6405 3 0 -6 4 281.360 18.5081 2 0 -4 6 299.029 21.1145 2 6 -4 0 263.770 21.2395 1 0 6 4 249.960 21.0912 3 6 0 4 315.421 22.7704 1 -6 0 -4 298.333 19.7252 2 0 -4 -6 329.514 22.1983 1 -6 -4 0 263.994 17.0474 2 0 6 -4 246.754 21.5330 3 -6 0 4 281.337 17.8619 2 -4 0 -6 286.001 17.8282 2 4 -6 0 297.905 20.0296 1 0 4 6 265.381 21.7222 3 -1 -4 -6 3.85510 2.43044 1 4 -1 -6 3.35376 5.41600 3 -1 4 6 13.9292 4.88895 3 1 6 4 6.30719 3.18906 3 -6 -1 -4 0.57469 2.75348 2 4 -6 1 1.32064 1.72574 1 4 1 6 0.68092 2.05901 1 1 4 -6 3.25903 4.40807 3 6 -1 4 -5.3172 2.09554 1 1 -6 -4 0.65229 1.99876 1 6 -4 -1 -0.3570 1.96861 1 -1 -6 4 -5.0105 2.32741 2 -6 -4 1 6.63483 2.30474 2 -4 -1 6 -2.1630 2.41325 2 6 4 1 -1.4071 2.00507 1 -4 1 -6 -1.2224 2.81320 2 1 -4 6 0.40922 2.18324 2 -1 6 -4 0.23098 4.49256 3 -1 4 -6 0.60005 4.36309 3 1 4 6 -9.8081 3.44640 3 6 1 4 -1.0973 1.88702 1 6 -4 1 -1.8380 1.90434 1 -1 6 4 1.74683 3.45016 3 -6 1 -4 2.06225 3.36619 2 4 -6 -1 2.67488 2.07968 1 1 6 -4 1.72353 4.26178 3 1 -6 4 1.53279 2.20221 2 -1 -6 -4 5.93180 2.67822 1 -6 -1 4 0.66781 2.32089 2 -1 -4 6 -0.5840 2.31733 2 -6 -4 -1 1.09545 2.40426 2 4 1 -6 11.1316 5.47737 3 1 -4 -6 -1.5645 2.20931 1 6 -2 4 219.558 16.7093 1 -4 -6 -2 236.621 18.3495 1 4 6 -2 218.650 16.1117 3 -2 -6 4 248.459 15.9170 2 -6 -2 -4 243.221 14.5685 2 -2 -4 -6 251.921 18.4483 1 4 2 6 216.634 18.9683 1 -2 6 -4 223.402 14.6815 3 -6 4 -2 209.750 14.1551 2 2 6 4 196.636 15.7296 3 -4 -2 6 222.892 15.6923 2 6 4 2 236.206 19.1181 1 -4 2 6 222.669 16.0208 3 6 -4 2 213.060 16.5384 1 2 -4 -6 213.973 15.7390 1 -6 -2 4 219.962 17.4742 2 4 2 -6 213.822 17.4904 3 2 -6 4 248.739 16.0845 2 0 7 0 55.4137 11.2674 3 0 0 -7 40.8933 7.18613 3 -7 0 0 43.0611 7.03697 2 7 0 0 46.7916 10.0112 1 0 -1 -7 8.54974 4.66615 3 -1 7 0 21.6221 5.58347 3 7 0 1 3.84936 2.36276 1 7 0 -1 2.40705 1.81575 1 -7 1 0 5.74237 2.79471 2 1 7 0 -2.0389 3.77814 3 0 7 1 8.59893 4.21249 3 0 -1 7 9.68336 2.26712 2 0 1 -7 0.73284 4.69135 3 -7 0 1 3.10460 2.57338 2 1 0 -7 7.27560 5.12565 3 -1 0 -7 8.38348 4.56639 3 -7 0 -1 10.9530 3.20013 2 0 -7 -1 7.64833 2.03084 1 7 -1 0 7.87040 2.23552 1 0 7 -1 4.94943 3.00430 3 -7 -1 0 7.00135 3.51117 2 7 1 0 12.6135 2.74336 1 1 -1 -7 216.244 19.5158 3 -1 -1 7 249.609 17.0215 2 -1 1 -7 239.212 16.4896 3 1 -1 7 232.532 16.6473 2 7 1 -1 251.473 17.6144 1 -1 7 1 227.545 19.8153 3 1 -7 -1 263.786 18.0413 1 1 1 -7 212.674 21.0654 3 7 -1 1 258.338 20.9128 1 7 1 1 271.145 20.8104 1 -1 -7 -1 230.160 17.1050 1 7 -1 -1 234.246 19.1152 1 1 7 -1 257.938 21.4247 3 -1 7 -1 222.897 19.8057 3 1 7 1 229.491 20.1151 3 -7 -1 -1 232.263 17.5196 2 -7 1 -1 245.909 18.0625 2 -7 -1 1 290.133 19.5874 2 -7 1 1 257.398 17.1810 2 0 7 -2 49.0916 9.72148 3 0 2 -7 34.6280 6.34644 3 -2 7 0 37.6141 7.08511 3 2 0 -7 45.5443 8.81383 3 -7 0 2 46.6365 8.49632 2 -7 0 -2 27.3347 6.45661 2 7 -2 0 22.6375 8.22312 1 7 0 2 27.9404 7.42478 1 -7 2 0 40.4346 5.21964 2 0 -7 -2 50.5453 9.20768 1 0 7 2 43.4306 10.6710 3 0 -2 7 40.1520 7.64071 2 7 2 0 46.7708 7.67785 1 -7 -2 0 30.2501 4.35284 2 0 2 7 34.9997 6.45950 3 7 0 -2 41.6763 5.52784 1 2 7 0 33.0393 7.93065 3 2 -1 -7 12.1633 6.82936 3 7 -1 2 9.60971 2.49664 1 -7 2 -1 4.68439 2.63743 2 1 -2 7 10.6774 2.72002 2 7 -2 -1 6.76971 2.72920 1 1 2 -7 5.31335 5.15277 3 -7 1 2 21.0615 2.96033 2 7 2 1 13.6023 3.50784 1 1 -7 -2 12.4871 3.75664 1 2 7 -1 9.47129 3.67915 3 -1 7 -2 -2.6734 3.53740 3 -2 7 1 8.91405 3.56752 3 -1 2 7 2.03100 4.28449 3 1 7 2 12.0867 3.48587 3 -7 -1 -2 10.5507 2.79491 2 -2 -1 7 6.75886 2.54492 2 -7 -2 1 5.34902 2.58316 2 -1 2 -7 -10.126 5.12522 3 7 -1 -2 19.3857 3.30588 1 -7 -2 -1 13.6666 2.65870 2 -1 7 2 14.2333 4.68156 3 1 2 7 1.70235 3.66996 3 -1 -7 -2 6.19559 2.35964 1 -1 -2 7 16.2698 2.60495 2 1 7 -2 6.56819 4.19256 3 2 -7 -1 5.95235 1.70903 1 -7 1 -2 8.34395 3.48371 2 -2 7 -1 10.1491 3.44646 3 -7 2 1 9.40014 2.78553 2 2 -1 7 2.85397 2.39386 2 -7 -1 2 8.63647 2.81532 2 7 -2 1 14.4212 5.12177 1 2 7 1 13.8324 3.44188 3 2 1 -7 25.7112 5.81762 3 7 1 2 3.38517 2.39222 1 2 7 2 34.5562 7.12852 3 -2 7 -2 32.4855 3.92945 3 -2 -2 7 29.7251 6.90004 2 3 7 0 6.76670 3.87900 3 -7 0 3 13.2922 2.88557 2 -3 7 0 7.22470 3.85664 3 3 -7 0 3.68130 2.08833 1 -3 7 -1 121.939 11.2773 3 3 7 1 117.228 12.2182 3 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 90014 _shelx_res_file ; TITL mue83a_0m in Pm-3m CELL 0.71073 4.74520 4.74520 4.74520 90.0000 90.0000 90.0000 ZERR 1.00 0.00130 0.00130 0.00130 0.0000 0.0000 0.0000 LATT 1 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Z, X, Y SYMM Z, -X, -Y SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, Z, X SYMM -Y, Z, -X SYMM Y, -Z, -X SYMM -Y, -Z, X SYMM Y, X, -Z SYMM -Y, -X, -Z SYMM Y, -X, Z SYMM -Y, X, Z SYMM X, Z, -Y SYMM -X, Z, Y SYMM -X, -Z, -Y SYMM X, -Z, Y SYMM Z, Y, -X SYMM Z, -Y, X SYMM -Z, Y, X SYMM -Z, -Y, -X SFAC O CA GE UNIT 1 3 1 TEMP 227.000 SIZE 0.02 0.02 0.03 ACTA L.S. 4 BOND FMAP 2 PLAN 20 WGHT 0.015300 0.051600 EXTI 0.007078 FVAR 1.47450 CA 2 0.500000 0.000000 0.000000 10.06250 0.01188 0.03383 = 0.03383 0.00000 0.00000 0.00000 GE 3 0.500000 0.500000 0.500000 10.02083 0.01971 0.01971 = 0.01971 0.00000 0.00000 0.00000 O 1 0.000000 0.000000 0.000000 10.02083 0.01331 0.01331 = 0.01331 0.00000 0.00000 0.00000 HKLF 4 REM mue83a_0m in Pm-3m REM R1 = 0.0162 for 73 Fo > 4sig(Fo) and 0.0162 for all 74 data REM 6 parameters refined using 0 restraints END WGHT 0.0163 0.0555 REM Highest difference peak 0.401, deepest hole -0.241, 1-sigma level 0.078 Q1 1 0.0000 0.5000 0.5000 10.06250 0.05 0.40 Q2 1 0.5000 0.0626 0.0000 10.25000 0.05 0.39 Q3 1 0.4407 0.0000 0.0000 10.12500 0.05 0.33 Q4 1 0.0000 0.0000 0.1413 10.12500 0.05 0.31 Q5 1 0.3226 0.5000 0.5000 10.12500 0.05 0.26 Q6 1 0.1318 0.1318 0.0701 10.50000 0.05 0.20 Q7 1 0.2667 0.5000 0.2667 10.25000 0.05 0.19 Q8 1 0.2829 0.0000 0.0000 10.12500 0.05 0.16 Q9 1 0.3860 0.2941 0.1605 11.00000 0.05 0.15 Q10 1 0.5000 0.2372 0.0000 10.25000 0.05 0.14 Q11 1 0.2914 0.0000 0.2914 10.25000 0.05 0.12 Q12 1 0.2179 0.1196 0.2179 10.50000 0.05 0.12 Q13 1 0.3714 0.2185 0.0000 10.50000 0.05 0.11 Q14 1 0.3234 0.1526 0.1526 10.50000 0.05 0.10 Q15 1 0.3497 0.2345 0.2345 10.50000 0.05 0.10 Q16 1 0.3012 0.4111 0.2245 11.00000 0.05 0.09 Q17 1 0.5000 0.0629 0.2295 10.50000 0.05 0.09 Q18 1 0.2059 0.5000 0.4188 10.50000 0.05 0.09 Q19 1 0.5000 0.1760 0.1760 10.25000 0.05 0.08 Q20 1 0.2779 0.0865 0.2779 10.50000 0.05 0.07 ; _shelx_res_checksum 76713 _shelxl_version_number .2013 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 0.5000 0.0000 0.0000 0.0265(2) Uani d 1 . . Ge Ge 0.5000 0.5000 0.5000 0.0197(3) Uani d 1 . . O O 0.0000 0.0000 0.0000 0.0133(7) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca 0.0119(3) 0.0338(3) 0.0338(3) 0.000 0.000 0.000 Ge 0.0197(3) 0.0197(3) 0.0197(3) 0.000 0.000 0.000 O 0.0133(7) 0.0133(7) 0.0133(7) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O Ca O 1_655 . 180.0 O Ca Ge 1_655 . 90.0 O Ca Ge . . 90.0 O Ca Ca 1_655 5_545 135.0 O Ca Ca . 5_545 45.0 Ge Ca Ca . 5_545 120.0 O Ca Ge 1_655 1_544 90.0 O Ca Ge . 1_544 90.0 Ge Ca Ge . 1_544 180.0 Ca Ca Ge 5_545 1_544 60.0 O Ca Ca 1_655 9_655 45.0 O Ca Ca . 9_655 135.0 Ge Ca Ca . 9_655 60.0 Ca Ca Ca 5_545 9_655 120.0 Ge Ca Ca 1_544 9_655 120.0 O Ca Ca 1_655 5_655 45.0 O Ca Ca . 5_655 135.0 Ge Ca Ca . 5_655 60.0 Ca Ca Ca 5_545 5_655 180.0 Ge Ca Ca 1_544 5_655 120.0 Ca Ca Ca 9_655 5_655 60.0 O Ca Ca 1_655 9_554 135.0 O Ca Ca . 9_554 45.0 Ge Ca Ca . 9_554 120.0 Ca Ca Ca 5_545 9_554 60.0 Ge Ca Ca 1_544 9_554 60.0 Ca Ca Ca 9_655 9_554 180.0 Ca Ca Ca 5_655 9_554 120.0 O Ca Ca 1_655 5_645 45.0 O Ca Ca . 5_645 135.0 Ge Ca Ca . 5_645 120.0 Ca Ca Ca 5_545 5_645 90.0 Ge Ca Ca 1_544 5_645 60.0 Ca Ca Ca 9_655 5_645 60.0 Ca Ca Ca 5_655 5_645 90.0 Ca Ca Ca 9_554 5_645 120.0 O Ca Ca 1_655 9 135.0 O Ca Ca . 9 45.0 Ge Ca Ca . 9 60.0 Ca Ca Ca 5_545 9 60.0 Ge Ca Ca 1_544 9 120.0 Ca Ca Ca 9_655 9 90.0 Ca Ca Ca 5_655 9 120.0 Ca Ca Ca 9_554 9 90.0 Ca Ca Ca 5_645 9 120.0 O Ca Ca 1_655 9_654 45.0 O Ca Ca . 9_654 135.0 Ge Ca Ca . 9_654 120.0 Ca Ca Ca 5_545 9_654 120.0 Ge Ca Ca 1_544 9_654 60.0 Ca Ca Ca 9_655 9_654 90.0 Ca Ca Ca 5_655 9_654 60.0 Ca Ca Ca 9_554 9_654 90.0 Ca Ca Ca 5_645 9_654 60.0 Ca Ca Ca 9 9_654 180.0 O Ca Ca 1_655 5 135.0 O Ca Ca . 5 45.0 Ge Ca Ca . 5 60.0 Ca Ca Ca 5_545 5 90.0 Ge Ca Ca 1_544 5 120.0 Ca Ca Ca 9_655 5 120.0 Ca Ca Ca 5_655 5 90.0 Ca Ca Ca 9_554 5 60.0 Ca Ca Ca 5_645 5 180.0 Ca Ca Ca 9 5 60.0 Ca Ca Ca 9_654 5 120.0 Ca Ge Ca 9_665 . 120.0 Ca Ge Ca 9_665 9 180.0 Ca Ge Ca . 9 60.0 Ca Ge Ca 9_665 5_656 60.0 Ca Ge Ca . 5_656 120.0 Ca Ge Ca 9 5_656 120.0 Ca Ge Ca 9_665 1_566 60.0 Ca Ge Ca . 1_566 180.0 Ca Ge Ca 9 1_566 120.0 Ca Ge Ca 5_656 1_566 60.0 Ca Ge Ca 9_665 5 120.0 Ca Ge Ca . 5 60.0 Ca Ge Ca 9 5 60.0 Ca Ge Ca 5_656 5 180.0 Ca Ge Ca 1_566 5 120.0 Ca Ge Ca 9_665 1_565 60.0 Ca Ge Ca . 1_565 90.0 Ca Ge Ca 9 1_565 120.0 Ca Ge Ca 5_656 1_565 120.0 Ca Ge Ca 1_566 1_565 90.0 Ca Ge Ca 5 1_565 60.0 Ca Ge Ca 9_665 5_556 120.0 Ca Ge Ca . 5_556 120.0 Ca Ge Ca 9 5_556 60.0 Ca Ge Ca 5_656 5_556 90.0 Ca Ge Ca 1_566 5_556 60.0 Ca Ge Ca 5 5_556 90.0 Ca Ge Ca 1_565 5_556 120.0 Ca Ge Ca 9_665 5_655 60.0 Ca Ge Ca . 5_655 60.0 Ca Ge Ca 9 5_655 120.0 Ca Ge Ca 5_656 5_655 90.0 Ca Ge Ca 1_566 5_655 120.0 Ca Ge Ca 5 5_655 90.0 Ca Ge Ca 1_565 5_655 60.0 Ca Ge Ca 5_556 5_655 180.0 Ca Ge Ca 9_665 1_556 120.0 Ca Ge Ca . 1_556 90.0 Ca Ge Ca 9 1_556 60.0 Ca Ge Ca 5_656 1_556 60.0 Ca Ge Ca 1_566 1_556 90.0 Ca Ge Ca 5 1_556 120.0 Ca Ge Ca 1_565 1_556 180.0 Ca Ge Ca 5_556 1_556 60.0 Ca Ge Ca 5_655 1_556 120.0 Ca Ge Ca 9_665 9_655 90.0 Ca Ge Ca . 9_655 60.0 Ca Ge Ca 9 9_655 90.0 Ca Ge Ca 5_656 9_655 60.0 Ca Ge Ca 1_566 9_655 120.0 Ca Ge Ca 5 9_655 120.0 Ca Ge Ca 1_565 9_655 120.0 Ca Ge Ca 5_556 9_655 120.0 Ca Ge Ca 5_655 9_655 60.0 Ca Ge Ca 1_556 9_655 60.0 Ca Ge Ca 9_665 9_565 90.0 Ca Ge Ca . 9_565 120.0 Ca Ge Ca 9 9_565 90.0 Ca Ge Ca 5_656 9_565 120.0 Ca Ge Ca 1_566 9_565 60.0 Ca Ge Ca 5 9_565 60.0 Ca Ge Ca 1_565 9_565 60.0 Ca Ge Ca 5_556 9_565 60.0 Ca Ge Ca 5_655 9_565 120.0 Ca Ge Ca 1_556 9_565 120.0 Ca Ge Ca 9_655 9_565 180.0 Ca O Ca 9 . 90.0 Ca O Ca 9 1_455 90.0 Ca O Ca . 1_455 180.0 Ca O Ca 9 5_545 90.0 Ca O Ca . 5_545 90.0 Ca O Ca 1_455 5_545 90.0 Ca O Ca 9 5 90.0 Ca O Ca . 5 90.0 Ca O Ca 1_455 5 90.0 Ca O Ca 5_545 5 180.0 Ca O Ca 9 9_554 180.0 Ca O Ca . 9_554 90.0 Ca O Ca 1_455 9_554 90.0 Ca O Ca 5_545 9_554 90.0 Ca O Ca 5 9_554 90.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ca O 1_655 2.3726(6) Ca O . 2.3726(6) Ca Ge . 3.3554(9) Ca Ca 5_545 3.3554(9) Ca Ge 1_544 3.3554(9) Ca Ca 9_655 3.3554(9) Ca Ca 5_655 3.3554(9) Ca Ca 9_554 3.3554(9) Ca Ca 5_645 3.3554(9) Ca Ca 9 3.3554(9) Ca Ca 9_654 3.3554(9) Ca Ca 5 3.3554(9) Ge Ca 9_665 3.3554(9) Ge Ca 9 3.3554(9) Ge Ca 5_656 3.3554(9) Ge Ca 1_566 3.3554(9) Ge Ca 5 3.3554(9) Ge Ca 1_565 3.3554(9) Ge Ca 5_556 3.3554(9) Ge Ca 5_655 3.3554(9) Ge Ca 1_556 3.3554(9) Ge Ca 9_655 3.3554(9) Ge Ca 9_565 3.3554(9) O Ca 9 2.3726(6) O Ca 1_455 2.3726(6) O Ca 5_545 2.3726(6) O Ca 5 2.3726(6) O Ca 9_554 2.3726(6) _cod_database_fobs_code 2023394