#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:01:10 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297647 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023399.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_2023399 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 208.8 _space_group_IT_number 74 _space_group_name_Hall '-I 2c 2c' _space_group_name_H-M_alt 'I b m m' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-I 2c 2c' _symmetry_space_group_name_H-M 'I b m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.6761(7) _cell_length_b 6.6761(7) _cell_length_c 9.4414(5) _cell_measurement_reflns_used 1561 _cell_measurement_temperature 100 _cell_measurement_theta_max 35.33 _cell_measurement_theta_min 4.31 _cell_volume 420.81(7) _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 'JANA2006 (Petricek, 2006)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.95 _diffrn_measurement_device 'three-cycle diffractometer' _diffrn_measurement_device_type 'SMART APEX I, Bruker AXS' _diffrn_measurement_method \wscan _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0204 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 3170 _diffrn_reflns_theta_full 34.98 _diffrn_reflns_theta_max 35.33 _diffrn_reflns_theta_min 3.74 _exptl_absorpt_coefficient_mu 10.725 _exptl_absorpt_correction_T_max 0.273 _exptl_absorpt_correction_T_min 0.192 _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 3.2962 _exptl_crystal_description block _exptl_crystal_F_000 400 _exptl_crystal_size_max 0.030 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.37 _refine_diff_density_min -0.36 _refine_ls_extinction_coef -18E1(6) _refine_ls_extinction_method 'B-C type 2 (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_ref 1.05 _refine_ls_number_constraints 0 _refine_ls_number_parameters 23 _refine_ls_number_reflns 1650 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0273 _refine_ls_R_factor_gt 0.0259 _refine_ls_shift/su_max 0.0020 _refine_ls_shift/su_mean 0.0003 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0286 _refine_ls_wR_factor_ref 0.0289 _reflns_number_gt 1601 _reflns_number_total 1650 _reflns_threshold_expression I>2\s(I) _cod_data_source_file dk5032sup1.cif _cod_data_source_block Ca3GeO_100K _cod_original_sg_symbol_Hall '-I -2xc;-2y;-2zc' _cod_original_formula_sum 'Ca3 Ge1 O1' _cod_database_code 2023399 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z 4 x,-y,-z+1/2 5 -x,-y,-z 6 x,y,-z+1/2 7 x,-y,z 8 -x,y,z+1/2 9 x+1/2,y+1/2,z+1/2 10 -x+1/2,-y+1/2,z 11 -x+1/2,y+1/2,-z+1/2 12 x+1/2,-y+1/2,-z 13 -x+1/2,-y+1/2,-z+1/2 14 x+1/2,y+1/2,-z 15 x+1/2,-y+1/2,z+1/2 16 -x+1/2,y+1/2,z 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca1 -0.02827(11) 0 0.25 0.01110(19) Uani d . 1 . . Ca Ca2 0.25 0.25 0.01402(6) 0.01119(15) Uani d . 1 . . Ge Ge 0.49974(8) 0 0.25 0.00971(12) Uani d . 1 . . O O 0 0 0 0.0090(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 _atom_site_aniso_type_symbol Ca1 0.0128(3) 0.0137(4) 0.0068(2) 0 0 0 Ca Ca2 0.0104(3) 0.0105(3) 0.01262(19) -0.00307(12) 0 0 Ca Ge 0.0103(2) 0.0103(3) 0.00852(15) 0 0 0 Ge O 0.0082(13) 0.0091(15) 0.0097(9) 0 -0.0009(8) 0 O loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ge 0.1547 1.8001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' 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_2 _geom_angle_site_symmetry_3 _geom_angle Ca2 Ca1 Ca2 . . 9_445 172.10(2) Ca2 Ca1 Ca2 . . 3_555 60.050(8) Ca2 Ca1 Ca2 . . 11_545 112.57(2) Ca2 Ca1 Ca2 . . 5_555 89.908(10) Ca2 Ca1 Ca2 . . 13_555 83.474(16) Ca2 Ca1 Ca2 . . 7_555 59.828(11) Ca2 Ca1 Ca2 . . 15_455 119.530(8) Ca2 Ca1 Ge . . 1_455 123.717(12) Ca2 Ca1 Ge . . . 56.283(12) Ca2 Ca1 Ge . . 10_545 117.792(15) Ca2 Ca1 Ge . . 10_555 58.027(8) Ca2 Ca1 O . . . 44.941(10) Ca2 Ca1 O . . 2_555 128.27(2) Ca2 Ca1 Ca2 9_445 . 3_555 127.47(2) Ca2 Ca1 Ca2 9_445 . 11_545 60.050(8) Ca2 Ca1 Ca2 9_445 . 5_555 96.345(16) Ca2 Ca1 Ca2 9_445 . 13_555 89.908(10) Ca2 Ca1 Ca2 9_445 . 7_555 119.530(8) Ca2 Ca1 Ca2 9_445 . 15_455 59.858(10) Ca2 Ca1 Ge 9_445 . 1_455 63.736(12) Ca2 Ca1 Ge 9_445 . . 116.264(12) Ca2 Ca1 Ge 9_445 . 10_545 61.777(7) Ca2 Ca1 Ge 9_445 . 10_555 121.556(11) Ca2 Ca1 O 9_445 . . 141.083(17) Ca2 Ca1 O 9_445 . 2_555 44.967(9) Ca2 Ca1 Ca2 3_555 . 11_545 172.10(2) Ca2 Ca1 Ca2 3_555 . 5_555 59.858(10) Ca2 Ca1 Ca2 3_555 . 13_555 119.530(8) Ca2 Ca1 Ca2 3_555 . 7_555 89.908(10) Ca2 Ca1 Ca2 3_555 . 15_455 96.345(16) Ca2 Ca1 Ge 3_555 . 1_455 63.736(12) Ca2 Ca1 Ge 3_555 . . 116.264(12) Ca2 Ca1 Ge 3_555 . 10_545 121.556(11) Ca2 Ca1 Ge 3_555 . 10_555 61.777(7) Ca2 Ca1 O 3_555 . . 44.967(9) Ca2 Ca1 O 3_555 . 2_555 141.083(17) Ca2 Ca1 Ca2 11_545 . 5_555 119.530(8) Ca2 Ca1 Ca2 11_545 . 13_555 59.828(11) Ca2 Ca1 Ca2 11_545 . 7_555 83.474(16) Ca2 Ca1 Ca2 11_545 . 15_455 89.908(10) Ca2 Ca1 Ge 11_545 . 1_455 123.717(12) Ca2 Ca1 Ge 11_545 . . 56.283(12) Ca2 Ca1 Ge 11_545 . 10_545 58.027(8) Ca2 Ca1 Ge 11_545 . 10_555 117.792(15) Ca2 Ca1 O 11_545 . . 128.27(2) Ca2 Ca1 O 11_545 . 2_555 44.941(10) Ca2 Ca1 Ca2 5_555 . 13_555 172.10(2) Ca2 Ca1 Ca2 5_555 . 7_555 60.050(8) Ca2 Ca1 Ca2 5_555 . 15_455 127.47(2) Ca2 Ca1 Ge 5_555 . 1_455 63.736(12) Ca2 Ca1 Ge 5_555 . . 116.264(12) Ca2 Ca1 Ge 5_555 . 10_545 61.777(7) Ca2 Ca1 Ge 5_555 . 10_555 121.556(11) Ca2 Ca1 O 5_555 . . 44.967(9) Ca2 Ca1 O 5_555 . 2_555 141.083(17) Ca2 Ca1 Ca2 13_555 . 7_555 112.57(2) Ca2 Ca1 Ca2 13_555 . 15_455 60.050(8) Ca2 Ca1 Ge 13_555 . 1_455 123.717(12) Ca2 Ca1 Ge 13_555 . . 56.283(12) Ca2 Ca1 Ge 13_555 . 10_545 117.792(15) Ca2 Ca1 Ge 13_555 . 10_555 58.027(8) Ca2 Ca1 O 13_555 . . 128.27(2) Ca2 Ca1 O 13_555 . 2_555 44.941(10) Ca2 Ca1 Ca2 7_555 . 15_455 172.10(2) Ca2 Ca1 Ge 7_555 . 1_455 123.717(12) Ca2 Ca1 Ge 7_555 . . 56.283(12) Ca2 Ca1 Ge 7_555 . 10_545 58.027(8) Ca2 Ca1 Ge 7_555 . 10_555 117.792(15) Ca2 Ca1 O 7_555 . . 44.941(10) Ca2 Ca1 O 7_555 . 2_555 128.27(2) Ca2 Ca1 Ge 15_455 . 1_455 63.736(12) Ca2 Ca1 Ge 15_455 . . 116.264(12) Ca2 Ca1 Ge 15_455 . 10_545 121.556(11) Ca2 Ca1 Ge 15_455 . 10_555 61.777(7) Ca2 Ca1 O 15_455 . . 141.083(17) Ca2 Ca1 O 15_455 . 2_555 44.967(9) Ge Ca1 Ge 1_455 . . 180.0(5) Ge Ca1 Ge 1_455 . 10_545 93.266(15) Ge Ca1 Ge 1_455 . 10_555 93.266(15) Ge Ca1 O 1_455 . . 94.571(18) Ge Ca1 O 1_455 . 2_555 94.571(18) Ge Ca1 Ge . . 10_545 86.734(15) Ge Ca1 Ge . . 10_555 86.734(15) Ge Ca1 O . . . 85.429(18) Ge Ca1 O . . 2_555 85.429(18) Ge Ca1 Ge 10_545 . 10_555 173.47(3) Ge Ca1 O 10_545 . . 89.740(2) Ge Ca1 O 10_545 . 2_555 89.740(2) Ge Ca1 O 10_555 . . 89.740(2) Ge Ca1 O 10_555 . 2_555 89.740(2) O Ca1 O . . 2_555 170.86(4) Ca1 Ca2 Ca1 . . 9_554 172.099(18) Ca1 Ca2 Ca1 . . 2_554 90.092(10) Ca1 Ca2 Ca1 . . 10_555 96.526(17) Ca1 Ca2 Ca2 . . 3_555 59.952(13) Ca1 Ca2 Ca2 . . 3_655 127.300(17) Ca1 Ca2 Ca2 . . 7_555 60.086(9) Ca1 Ca2 Ca2 . . 7_565 119.914(13) Ca1 Ca2 Ge . . . 64.635(16) Ca1 Ca2 Ge . . 9_454 117.102(14) Ca1 Ca2 Ge . . 2_654 120.728(7) Ca1 Ca2 Ge . . 10_555 60.936(10) Ca1 Ca2 O . . . 45.033(9) Ca1 Ca2 O . . 10_555 141.37(2) Ca1 Ca2 Ca1 9_554 . 2_554 83.655(16) Ca1 Ca2 Ca1 9_554 . 10_555 90.092(10) Ca1 Ca2 Ca2 9_554 . 3_555 112.471(18) Ca1 Ca2 Ca2 9_554 . 3_655 59.998(14) Ca1 Ca2 Ca2 9_554 . 7_555 119.929(14) Ca1 Ca2 Ca2 9_554 . 7_565 60.071(10) Ca1 Ca2 Ge 9_554 . . 122.744(15) Ca1 Ca2 Ge 9_554 . 9_454 55.380(16) Ca1 Ca2 Ge 9_554 . 2_654 59.086(10) Ca1 Ca2 Ge 9_554 . 10_555 118.841(8) Ca1 Ca2 O 9_554 . . 128.53(2) Ca1 Ca2 O 9_554 . 10_555 45.059(10) Ca1 Ca2 Ca1 2_554 . 10_555 172.099(18) Ca1 Ca2 Ca2 2_554 . 3_555 59.998(14) Ca1 Ca2 Ca2 2_554 . 3_655 112.471(18) Ca1 Ca2 Ca2 2_554 . 7_555 60.071(10) Ca1 Ca2 Ca2 2_554 . 7_565 119.929(14) Ca1 Ca2 Ge 2_554 . . 118.841(8) Ca1 Ca2 Ge 2_554 . 9_454 59.086(10) Ca1 Ca2 Ge 2_554 . 2_654 55.380(16) Ca1 Ca2 Ge 2_554 . 10_555 122.744(15) Ca1 Ca2 O 2_554 . . 45.059(10) Ca1 Ca2 O 2_554 . 10_555 128.53(2) Ca1 Ca2 Ca2 10_555 . 3_555 127.300(17) Ca1 Ca2 Ca2 10_555 . 3_655 59.952(13) Ca1 Ca2 Ca2 10_555 . 7_555 119.914(13) Ca1 Ca2 Ca2 10_555 . 7_565 60.086(9) Ca1 Ca2 Ge 10_555 . . 60.936(10) Ca1 Ca2 Ge 10_555 . 9_454 120.728(7) Ca1 Ca2 Ge 10_555 . 2_654 117.102(14) Ca1 Ca2 Ge 10_555 . 10_555 64.635(16) Ca1 Ca2 O 10_555 . . 141.37(2) Ca1 Ca2 O 10_555 . 10_555 45.033(9) Ca2 Ca2 Ca2 3_555 . 3_655 170.93(2) Ca2 Ca2 Ca2 3_555 . 7_555 90.0000(10) Ca2 Ca2 Ca2 3_555 . 7_565 90.0000(10) Ca2 Ca2 Ge 3_555 . . 124.506(15) Ca2 Ca2 Ge 3_555 . 9_454 57.150(11) Ca2 Ca2 Ge 3_555 . 2_654 115.319(16) Ca2 Ca2 Ge 3_555 . 10_555 62.747(12) Ca2 Ca2 O 3_555 . . 44.910(4) Ca2 Ca2 O 3_555 . 10_555 134.376(6) Ca2 Ca2 Ca2 3_655 . 7_555 90.0000(10) Ca2 Ca2 Ca2 3_655 . 7_565 90.0000(10) Ca2 Ca2 Ge 3_655 . . 62.747(12) Ca2 Ca2 Ge 3_655 . 9_454 115.319(16) Ca2 Ca2 Ge 3_655 . 2_654 57.150(11) Ca2 Ca2 Ge 3_655 . 10_555 124.506(15) Ca2 Ca2 O 3_655 . . 134.376(6) Ca2 Ca2 O 3_655 . 10_555 44.910(4) Ca2 Ca2 Ca2 7_555 . 7_565 180.0(5) Ca2 Ca2 Ge 7_555 . . 59.046(9) Ca2 Ca2 Ge 7_555 . 9_454 119.082(14) Ca2 Ca2 Ge 7_555 . 2_654 60.918(9) Ca2 Ca2 Ge 7_555 . 10_555 120.954(14) Ca2 Ca2 O 7_555 . . 45.090(4) Ca2 Ca2 O 7_555 . 10_555 134.910(5) Ca2 Ca2 Ge 7_565 . . 120.954(14) Ca2 Ca2 Ge 7_565 . 9_454 60.918(9) Ca2 Ca2 Ge 7_565 . 2_654 119.082(14) Ca2 Ca2 Ge 7_565 . 10_555 59.046(9) Ca2 Ca2 O 7_565 . . 134.910(5) Ca2 Ca2 O 7_565 . 10_555 45.090(4) Ge Ca2 Ge . . 9_454 176.815(14) Ge Ca2 Ge . . 2_654 89.910(8) Ge Ca2 Ge . . 10_555 93.275(16) Ge Ca2 O . . . 92.181(12) Ge Ca2 O . . 10_555 92.225(12) Ge Ca2 Ge 9_454 . 2_654 86.906(14) Ge Ca2 Ge 9_454 . 10_555 89.910(8) Ge Ca2 O 9_454 . . 87.650(12) Ge Ca2 O 9_454 . 10_555 87.691(13) Ge Ca2 Ge 2_654 . 10_555 176.815(14) Ge Ca2 O 2_654 . . 87.691(13) Ge Ca2 O 2_654 . 10_555 87.650(12) Ge Ca2 O 10_555 . . 92.225(12) Ge Ca2 O 10_555 . 10_555 92.181(12) O Ca2 O . . 10_555 173.58(3) Ca1 Ge Ca1 . . 1_655 180.0(5) Ca1 Ge Ca1 . . 10_545 93.266(15) Ca1 Ge Ca1 . . 10_555 93.266(15) Ca1 Ge Ca2 . . . 59.082(9) Ca1 Ge Ca2 . . 9_545 119.116(9) Ca1 Ge Ca2 . . 3_655 119.116(9) Ca1 Ge Ca2 . . 11_545 59.082(9) Ca1 Ge Ca2 . . 5_655 119.116(9) Ca1 Ge Ca2 . . 13_555 59.082(9) Ca1 Ge Ca2 . . 7_555 59.082(9) Ca1 Ge Ca2 . . 15_555 119.116(9) Ca1 Ge Ca1 1_655 . 10_545 86.734(15) Ca1 Ge Ca1 1_655 . 10_555 86.734(15) Ca1 Ge Ca2 1_655 . . 120.918(9) Ca1 Ge Ca2 1_655 . 9_545 60.884(9) Ca1 Ge Ca2 1_655 . 3_655 60.884(9) Ca1 Ge Ca2 1_655 . 11_545 120.918(9) Ca1 Ge Ca2 1_655 . 5_655 60.884(9) Ca1 Ge Ca2 1_655 . 13_555 120.918(9) Ca1 Ge Ca2 1_655 . 7_555 120.918(9) Ca1 Ge Ca2 1_655 . 15_555 60.884(9) Ca1 Ge Ca1 10_545 . 10_555 173.47(2) Ca1 Ge Ca2 10_545 . . 122.874(11) Ca1 Ge Ca2 10_545 . 9_545 59.137(9) Ca1 Ge Ca2 10_545 . 3_655 117.229(11) Ca1 Ge Ca2 10_545 . 11_545 61.037(9) Ca1 Ge Ca2 10_545 . 5_655 59.137(9) Ca1 Ge Ca2 10_545 . 13_555 122.874(11) Ca1 Ge Ca2 10_545 . 7_555 61.037(9) Ca1 Ge Ca2 10_545 . 15_555 117.229(11) Ca1 Ge Ca2 10_555 . . 61.037(9) Ca1 Ge Ca2 10_555 . 9_545 117.229(11) Ca1 Ge Ca2 10_555 . 3_655 59.137(9) Ca1 Ge Ca2 10_555 . 11_545 122.874(11) Ca1 Ge Ca2 10_555 . 5_655 117.229(11) Ca1 Ge Ca2 10_555 . 13_555 61.037(9) Ca1 Ge Ca2 10_555 . 7_555 122.874(11) Ca1 Ge Ca2 10_555 . 15_555 59.137(9) Ca2 Ge Ca2 . . 9_545 176.815(12) Ca2 Ge Ca2 . . 3_655 60.103(8) Ca2 Ge Ca2 . . 11_545 118.164(17) Ca2 Ge Ca2 . . 5_655 90.090(10) Ca2 Ge Ca2 . . 13_555 86.725(14) Ca2 Ge Ca2 . . 7_555 61.909(10) Ca2 Ge Ca2 . . 15_555 119.897(8) Ca2 Ge Ca2 9_545 . 3_655 121.769(17) Ca2 Ge Ca2 9_545 . 11_545 60.103(8) Ca2 Ge Ca2 9_545 . 5_655 93.094(13) Ca2 Ge Ca2 9_545 . 13_555 90.090(10) Ca2 Ge Ca2 9_545 . 7_555 119.897(8) Ca2 Ge Ca2 9_545 . 15_555 58.164(9) Ca2 Ge Ca2 3_655 . 11_545 176.815(12) Ca2 Ge Ca2 3_655 . 5_655 58.164(9) Ca2 Ge Ca2 3_655 . 13_555 119.897(8) Ca2 Ge Ca2 3_655 . 7_555 90.090(10) Ca2 Ge Ca2 3_655 . 15_555 93.094(13) Ca2 Ge Ca2 11_545 . 5_655 119.897(8) Ca2 Ge Ca2 11_545 . 13_555 61.909(10) Ca2 Ge Ca2 11_545 . 7_555 86.725(14) Ca2 Ge Ca2 11_545 . 15_555 90.090(10) Ca2 Ge Ca2 5_655 . 13_555 176.815(12) Ca2 Ge Ca2 5_655 . 7_555 60.103(8) Ca2 Ge Ca2 5_655 . 15_555 121.769(17) Ca2 Ge Ca2 13_555 . 7_555 118.164(17) Ca2 Ge Ca2 13_555 . 15_555 60.103(8) Ca2 Ge Ca2 7_555 . 15_555 176.815(12) Ca1 O Ca1 . . 2_554 180.0(5) Ca1 O Ca2 . . . 90.026(18) Ca1 O Ca2 . . 3_555 89.974(18) Ca1 O Ca2 . . 5_555 89.974(18) Ca1 O Ca2 . . 7_555 90.026(18) Ca1 O Ca2 2_554 . . 89.974(18) Ca1 O Ca2 2_554 . 3_555 90.026(18) Ca1 O Ca2 2_554 . 5_555 90.026(18) Ca1 O Ca2 2_554 . 7_555 89.974(18) Ca2 O Ca2 . . 3_555 90.180(9) Ca2 O Ca2 . . 5_555 180.0(5) Ca2 O Ca2 . . 7_555 89.820(9) Ca2 O Ca2 3_555 . 5_555 89.820(9) Ca2 O Ca2 3_555 . 7_555 180.0(5) Ca2 O Ca2 5_555 . 7_555 90.180(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Ca1 Ca2 . . 3.3468(6) Ca1 Ca2 . 9_445 3.3452(6) Ca1 Ca2 . 3_555 3.3452(6) Ca1 Ca2 . 11_545 3.3468(6) Ca1 Ca2 . 5_555 3.3452(6) Ca1 Ca2 . 13_555 3.3468(6) Ca1 Ca2 . 7_555 3.3468(6) Ca1 Ca2 . 15_455 3.3452(6) Ca1 Ge . 1_455 3.1511(11) Ca1 Ge . . 3.5250(12) Ca1 Ge . 10_545 3.3435(7) Ca1 Ge . 10_555 3.3435(7) Ca1 O . . 2.3679(3) Ca1 O . 2_555 2.3679(3) Ca2 Ca2 . 3_555 3.3485(7) Ca2 Ca2 . 3_655 3.3485(7) Ca2 Ca2 . 7_555 3.3380(7) Ca2 Ca2 . 7_565 3.3380(7) Ca2 Ge . . 3.2449(5) Ca2 Ge . 9_454 3.4338(5) Ca2 Ge . 2_654 3.4338(5) Ca2 Ge . 10_555 3.2449(5) Ca2 O . . 2.3641(4) Ca2 O . 10_555 2.3641(4)