#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:17:11 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1212 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000019.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_4000019 loop_ _publ_author_name 'Byeon, Song-Ho' 'Lufaso, Michael W.' 'Parise, John B.' 'Woodward, Patrick M.' 'Hansen, Thomas' _publ_section_title ; High-Pressure Synthesis and Characterization of Perovskites with Simultaneous Ordering of Both the A- and B-Site Cations, CaCu3Ga2M2O12(M = Sb, Ta) ; _journal_issue 20 _journal_name_full 'Chemistry of Materials' _journal_page_first 3798 _journal_page_last 3804 _journal_paper_doi 10.1021/cm034318c _journal_volume 15 _journal_year 2003 _chemical_formula_sum 'Ca Cu3 Ga2 Nb2 O12' _chemical_formula_weight 747.94 _space_group_IT_number 204 _space_group_name_Hall '-I 2 2 3' _space_group_name_H-M_alt 'I m -3' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'I m -3' _audit_creation_date 2003-04-29T10:44 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2003-04-29T10:44 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 7.47057(26) _cell_length_b 7.47057 _cell_length_c 7.47057 _cell_volume 416.928(15) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.95 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.5406 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2003-04-29T10:44|CCGN-X-RAY-IM3|Michael_Lufaso|Bruker_D8 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 15.0 _pd_meas_2theta_range_max 0.0 _pd_meas_2theta_range_min 15.0 _pd_phase_name CaCu3Ga2Nb2O12 _pd_proc_2theta_range_inc 15.0 _pd_proc_2theta_range_max 0.0 _pd_proc_2theta_range_min 15.0 _pd_proc_info_datetime 2003-04-29T10:44:06 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 1 terms. Shifted Chebyshev function of 1st kind 1: 1.00000 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 0.000 #4(LX) = 12.881 #5(LY) = 23.590 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = -29.9529 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.1134 _pd_proc_ls_prof_wR_expected 0.1058 _pd_proc_ls_prof_wR_factor 0.1556 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.47 _refine_ls_matrix_type full _refine_ls_number_parameters 11 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.15196 _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.101 _reflns_d_resolution_low 5.282 _reflns_limit_h_max 6 _reflns_limit_h_min 1 _reflns_limit_k_max 4 _reflns_limit_k_min 0 _reflns_limit_l_max 4 _reflns_limit_l_min 0 _reflns_number_observed 38 _cod_data_source_file cm034318csi20030503_032231.cif _cod_data_source_block CaCu3Ga2Nb2O12 _cod_original_cell_volume 416.92801 _cod_original_formula_sum 'Ca Cu3 Ga2.00 Nb2.00 O12' _cod_database_code 4000019 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z 101 +x+1/2,+y+1/2,+z+1/2 102 +z+1/2,+x+1/2,+y+1/2 103 +y+1/2,+z+1/2,+x+1/2 104 +x+1/2,+y+1/2,-z+1/2 105 -z+1/2,+x+1/2,+y+1/2 106 +y+1/2,-z+1/2,+x+1/2 107 -z+1/2,+x+1/2,-y+1/2 108 -y+1/2,-z+1/2,+x+1/2 109 +y+1/2,-z+1/2,-x+1/2 110 -x+1/2,+y+1/2,-z+1/2 111 -z+1/2,-x+1/2,+y+1/2 112 +x+1/2,-y+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 -z+1/2,-x+1/2,-y+1/2 -103 -y+1/2,-z+1/2,-x+1/2 -104 -x+1/2,-y+1/2,+z+1/2 -105 +z+1/2,-x+1/2,-y+1/2 -106 -y+1/2,+z+1/2,-x+1/2 -107 +z+1/2,-x+1/2,+y+1/2 -108 +y+1/2,+z+1/2,-x+1/2 -109 -y+1/2,+z+1/2,+x+1/2 -110 +x+1/2,-y+1/2,+z+1/2 -111 +z+1/2,+x+1/2,-y+1/2 -112 -x+1/2,+y+1/2,+z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity CA CA1 0.0 0.0 0.0 1.0 Uiso 0.017(5) 2 CU CU2 0.0 0.5 0.5 1.0 Uiso 0.0257(16) 6 GA GA3 0.25 0.25 0.25 0.5 Uiso 0.0160(7) 8 NB NB4 0.25 0.25 0.25 0.5 Uiso 0.0160(7) 8 O O5 0.0 0.1697(11) 0.3046(11) 1.0 Uiso -0.0059(17) 24 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source CA 2.0 0.341 1.286 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 International_Tables_Vol_C CU 6.0 -2.019 0.589 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350 64.8126 1.19100 International_Tables_Vol_C GA 4.0 -1.354 0.777 15.2354 3.06690 6.70060 0.24120 4.35910 10.7805 2.96230 61.4135 1.71890 International_Tables_Vol_C NB 4.0 -0.248 2.482 17.6142 1.18865 12.0144 11.7660 4.04183 0.20479 3.53346 69.7957 3.75591 International_Tables_Vol_C O 24.0 0.047 0.032 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag GA3 CA1 GA3 70.5288(26) 1_555 . 4_555 N GA3 CA1 GA3 70.5288(13) 1_555 . 5_555 N GA3 CA1 GA3 70.5288(13) 1_555 . 6_555 N GA3 CA1 GA3 109.4712(13) 1_555 . 7_555 N GA3 CA1 GA3 109.4712(26) 1_555 . 8_555 N GA3 CA1 GA3 109.4712(13) 1_555 . 9_555 N GA3 CA1 GA3 180.0 1_555 . -1_555 N GA3 CA1 NB4 0.0 1_555 . 1_555 N GA3 CA1 NB4 70.5288(26) 1_555 . 4_555 N GA3 CA1 NB4 70.5288(13) 1_555 . 5_555 N GA3 CA1 NB4 70.5288(13) 1_555 . 6_555 N GA3 CA1 NB4 109.4712(13) 1_555 . 7_555 N GA3 CA1 NB4 109.4712(26) 1_555 . 8_555 N GA3 CA1 NB4 109.4712(13) 1_555 . 9_555 N GA3 CA1 NB4 180.0 1_555 . -1_555 N GA3 CA1 O5 38.25(5) 1_555 . 1_555 N GA3 CA1 O5 38.25(5) 1_555 . 2_555 N GA3 CA1 O5 38.25(5) 1_555 . 3_555 N GA3 CA1 O5 102.91(12) 1_555 . 4_555 N GA3 CA1 O5 102.91(12) 1_555 . 5_555 N GA3 CA1 O5 102.91(12) 1_555 . 6_555 N GA3 CA1 O5 141.75(5) 1_555 . 7_555 N GA3 CA1 O5 141.75(5) 1_555 . 8_555 N GA3 CA1 O5 141.75(5) 1_555 . 12_555 N GA3 CA1 GA3 109.4712(13) 4_555 . 5_555 N GA3 CA1 GA3 109.4712(13) 4_555 . 6_555 N GA3 CA1 GA3 70.5288(13) 4_555 . 7_555 N GA3 CA1 GA3 179.9802 4_555 . 8_555 N GA3 CA1 GA3 70.5288(13) 4_555 . 9_555 N GA3 CA1 GA3 109.4712(26) 4_555 . -1_555 N GA3 CA1 NB4 70.5288(26) 4_555 . 1_555 N GA3 CA1 NB4 0.0 4_555 . 4_555 N GA3 CA1 NB4 109.4712(13) 4_555 . 5_555 N GA3 CA1 NB4 109.4712(13) 4_555 . 6_555 N GA3 CA1 NB4 70.5288(13) 4_555 . 7_555 N GA3 CA1 NB4 179.9802 4_555 . 8_555 N GA3 CA1 NB4 70.5288(13) 4_555 . 9_555 N GA3 CA1 NB4 109.4712(26) 4_555 . -1_555 N GA3 CA1 O5 102.91(12) 4_555 . 1_555 N GA3 CA1 O5 77.09(12) 4_555 . 2_555 N GA3 CA1 O5 38.25(5) 4_555 . 3_555 N GA3 CA1 O5 38.25(5) 4_555 . 4_555 N GA3 CA1 O5 141.75(5) 4_555 . 5_555 N GA3 CA1 O5 102.91(12) 4_555 . 6_555 N GA3 CA1 O5 102.91(12) 4_555 . 7_555 N GA3 CA1 O5 141.75(5) 4_555 . 8_555 N GA3 CA1 O5 77.09(12) 4_555 . 12_555 N GA3 CA1 GA3 109.4712(26) 5_555 . 6_555 N GA3 CA1 GA3 70.5288(26) 5_555 . 7_555 N GA3 CA1 GA3 70.5288(13) 5_555 . 8_555 N GA3 CA1 GA3 179.9802 5_555 . 9_555 N GA3 CA1 GA3 109.4712(13) 5_555 . -1_555 N GA3 CA1 NB4 70.5288(13) 5_555 . 1_555 N GA3 CA1 NB4 109.4712(13) 5_555 . 4_555 N GA3 CA1 NB4 0.0 5_555 . 5_555 N GA3 CA1 NB4 109.4712(26) 5_555 . 6_555 N GA3 CA1 NB4 70.5288(26) 5_555 . 7_555 N GA3 CA1 NB4 70.5288(13) 5_555 . 8_555 N GA3 CA1 NB4 179.9802 5_555 . 9_555 N GA3 CA1 NB4 109.4712(13) 5_555 . -1_555 N GA3 CA1 O5 38.25(5) 5_555 . 1_555 N GA3 CA1 O5 102.91(12) 5_555 . 2_555 N GA3 CA1 O5 77.09(12) 5_555 . 3_555 N GA3 CA1 O5 102.91(12) 5_555 . 4_555 N GA3 CA1 O5 38.25(5) 5_555 . 5_555 N GA3 CA1 O5 141.75(5) 5_555 . 6_555 N GA3 CA1 O5 77.09(12) 5_555 . 7_555 N GA3 CA1 O5 102.91(12) 5_555 . 8_555 N GA3 CA1 O5 141.75(5) 5_555 . 12_555 N GA3 CA1 GA3 179.9802 6_555 . 7_555 N GA3 CA1 GA3 70.5288(13) 6_555 . 8_555 N GA3 CA1 GA3 70.5288(26) 6_555 . 9_555 N GA3 CA1 GA3 109.4712(13) 6_555 . -1_555 N GA3 CA1 NB4 70.5288(13) 6_555 . 1_555 N GA3 CA1 NB4 109.4712(13) 6_555 . 4_555 N GA3 CA1 NB4 109.4712(26) 6_555 . 5_555 N GA3 CA1 NB4 0.0 6_555 . 6_555 N GA3 CA1 NB4 179.9802 6_555 . 7_555 N GA3 CA1 NB4 70.5288(13) 6_555 . 8_555 N GA3 CA1 NB4 70.5288(26) 6_555 . 9_555 N GA3 CA1 NB4 109.4712(13) 6_555 . -1_555 N GA3 CA1 O5 77.09(12) 6_555 . 1_555 N GA3 CA1 O5 38.25(5) 6_555 . 2_555 N GA3 CA1 O5 102.91(12) 6_555 . 3_555 N GA3 CA1 O5 141.75(5) 6_555 . 4_555 N GA3 CA1 O5 102.91(12) 6_555 . 5_555 N GA3 CA1 O5 38.25(5) 6_555 . 6_555 N GA3 CA1 O5 141.75(5) 6_555 . 7_555 N GA3 CA1 O5 77.09(12) 6_555 . 8_555 N GA3 CA1 O5 102.91(12) 6_555 . 12_555 N GA3 CA1 GA3 109.4712(13) 7_555 . 8_555 N GA3 CA1 GA3 109.4712(26) 7_555 . 9_555 N GA3 CA1 GA3 70.5288(13) 7_555 . -1_555 N GA3 CA1 NB4 109.4712(13) 7_555 . 1_555 N GA3 CA1 NB4 70.5288(13) 7_555 . 4_555 N GA3 CA1 NB4 70.5288(26) 7_555 . 5_555 N GA3 CA1 NB4 179.9802 7_555 . 6_555 N GA3 CA1 NB4 0.0 7_555 . 7_555 N GA3 CA1 NB4 109.4712(13) 7_555 . 8_555 N GA3 CA1 NB4 109.4712(26) 7_555 . 9_555 N GA3 CA1 NB4 70.5288(13) 7_555 . -1_555 N GA3 CA1 O5 102.91(12) 7_555 . 1_555 N GA3 CA1 O5 141.75(5) 7_555 . 2_555 N GA3 CA1 O5 77.09(12) 7_555 . 3_555 N GA3 CA1 O5 38.25(5) 7_555 . 4_555 N GA3 CA1 O5 77.09(12) 7_555 . 5_555 N GA3 CA1 O5 141.75(5) 7_555 . 6_555 N GA3 CA1 O5 38.25(5) 7_555 . 7_555 N GA3 CA1 O5 102.91(12) 7_555 . 8_555 N GA3 CA1 O5 77.09(12) 7_555 . 12_555 N GA3 CA1 GA3 109.4712(13) 8_555 . 9_555 N GA3 CA1 GA3 70.5288(26) 8_555 . -1_555 N GA3 CA1 NB4 109.4712(26) 8_555 . 1_555 N GA3 CA1 NB4 179.9802 8_555 . 4_555 N GA3 CA1 NB4 70.5288(13) 8_555 . 5_555 N GA3 CA1 NB4 70.5288(13) 8_555 . 6_555 N GA3 CA1 NB4 109.4712(13) 8_555 . 7_555 N GA3 CA1 NB4 0.0 8_555 . 8_555 N GA3 CA1 NB4 109.4712(13) 8_555 . 9_555 N GA3 CA1 NB4 70.5288(26) 8_555 . -1_555 N GA3 CA1 O5 77.09(12) 8_555 . 1_555 N GA3 CA1 O5 102.91(12) 8_555 . 2_555 N GA3 CA1 O5 141.75(5) 8_555 . 3_555 N GA3 CA1 O5 141.75(5) 8_555 . 4_555 N GA3 CA1 O5 38.25(5) 8_555 . 5_555 N GA3 CA1 O5 77.09(12) 8_555 . 6_555 N GA3 CA1 O5 77.09(12) 8_555 . 7_555 N GA3 CA1 O5 38.25(5) 8_555 . 8_555 N GA3 CA1 O5 102.91(12) 8_555 . 12_555 N GA3 CA1 GA3 70.5288(13) 9_555 . -1_555 N GA3 CA1 NB4 109.4712(13) 9_555 . 1_555 N GA3 CA1 NB4 70.5288(13) 9_555 . 4_555 N GA3 CA1 NB4 179.9802 9_555 . 5_555 N GA3 CA1 NB4 70.5288(26) 9_555 . 6_555 N GA3 CA1 NB4 109.4712(26) 9_555 . 7_555 N GA3 CA1 NB4 109.4712(13) 9_555 . 8_555 N GA3 CA1 NB4 0.0 9_555 . 9_555 N GA3 CA1 NB4 70.5288(13) 9_555 . -1_555 N GA3 CA1 O5 141.75(5) 9_555 . 1_555 N GA3 CA1 O5 77.09(12) 9_555 . 2_555 N GA3 CA1 O5 102.91(12) 9_555 . 3_555 N GA3 CA1 O5 77.09(12) 9_555 . 4_555 N GA3 CA1 O5 141.75(5) 9_555 . 5_555 N GA3 CA1 O5 38.25(5) 9_555 . 6_555 N GA3 CA1 O5 102.91(12) 9_555 . 7_555 N GA3 CA1 O5 77.09(12) 9_555 . 8_555 N GA3 CA1 O5 38.25(5) 9_555 . 12_555 N GA3 CA1 NB4 180.0 -1_555 . 1_555 N GA3 CA1 NB4 109.4712(26) -1_555 . 4_555 N GA3 CA1 NB4 109.4712(13) -1_555 . 5_555 N GA3 CA1 NB4 109.4712(13) -1_555 . 6_555 N GA3 CA1 NB4 70.5288(13) -1_555 . 7_555 N GA3 CA1 NB4 70.5288(26) -1_555 . 8_555 N GA3 CA1 NB4 70.5288(13) -1_555 . 9_555 N GA3 CA1 NB4 0.0 -1_555 . -1_555 N GA3 CA1 O5 141.75(5) -1_555 . 1_555 N GA3 CA1 O5 141.75(5) -1_555 . 2_555 N GA3 CA1 O5 141.75(5) -1_555 . 3_555 N GA3 CA1 O5 77.09(12) -1_555 . 4_555 N GA3 CA1 O5 77.09(12) -1_555 . 5_555 N GA3 CA1 O5 77.09(12) -1_555 . 6_555 N GA3 CA1 O5 38.25(5) -1_555 . 7_555 N GA3 CA1 O5 38.25(5) -1_555 . 8_555 N GA3 CA1 O5 38.25(5) -1_555 . 12_555 N NB4 CA1 NB4 70.5288(26) 1_555 . 4_555 N NB4 CA1 NB4 70.5288(13) 1_555 . 5_555 N NB4 CA1 NB4 70.5288(13) 1_555 . 6_555 N NB4 CA1 NB4 109.4712(13) 1_555 . 7_555 N NB4 CA1 NB4 109.4712(26) 1_555 . 8_555 N NB4 CA1 NB4 109.4712(13) 1_555 . 9_555 N NB4 CA1 NB4 180.0 1_555 . -1_555 N NB4 CA1 O5 38.25(5) 1_555 . 1_555 N NB4 CA1 O5 38.25(5) 1_555 . 2_555 N NB4 CA1 O5 38.25(5) 1_555 . 3_555 N NB4 CA1 O5 102.91(12) 1_555 . 4_555 N NB4 CA1 O5 102.91(12) 1_555 . 5_555 N NB4 CA1 O5 102.91(12) 1_555 . 6_555 N NB4 CA1 O5 141.75(5) 1_555 . 7_555 N NB4 CA1 O5 141.75(5) 1_555 . 8_555 N NB4 CA1 O5 141.75(5) 1_555 . 12_555 N NB4 CA1 NB4 109.4712(13) 4_555 . 5_555 N NB4 CA1 NB4 109.4712(13) 4_555 . 6_555 N NB4 CA1 NB4 70.5288(13) 4_555 . 7_555 N NB4 CA1 NB4 179.9802 4_555 . 8_555 N NB4 CA1 NB4 70.5288(13) 4_555 . 9_555 N NB4 CA1 NB4 109.4712(26) 4_555 . -1_555 N NB4 CA1 O5 102.91(12) 4_555 . 1_555 N NB4 CA1 O5 77.09(12) 4_555 . 2_555 N NB4 CA1 O5 38.25(5) 4_555 . 3_555 N NB4 CA1 O5 38.25(5) 4_555 . 4_555 N NB4 CA1 O5 141.75(5) 4_555 . 5_555 N NB4 CA1 O5 102.91(12) 4_555 . 6_555 N NB4 CA1 O5 102.91(12) 4_555 . 7_555 N NB4 CA1 O5 141.75(5) 4_555 . 8_555 N NB4 CA1 O5 77.09(12) 4_555 . 12_555 N NB4 CA1 NB4 109.4712(26) 5_555 . 6_555 N NB4 CA1 NB4 70.5288(26) 5_555 . 7_555 N NB4 CA1 NB4 70.5288(13) 5_555 . 8_555 N NB4 CA1 NB4 179.9802 5_555 . 9_555 N NB4 CA1 NB4 109.4712(13) 5_555 . -1_555 N NB4 CA1 O5 38.25(5) 5_555 . 1_555 N NB4 CA1 O5 102.91(12) 5_555 . 2_555 N NB4 CA1 O5 77.09(12) 5_555 . 3_555 N NB4 CA1 O5 102.91(12) 5_555 . 4_555 N NB4 CA1 O5 38.25(5) 5_555 . 5_555 N NB4 CA1 O5 141.75(5) 5_555 . 6_555 N NB4 CA1 O5 77.09(12) 5_555 . 7_555 N NB4 CA1 O5 102.91(12) 5_555 . 8_555 N NB4 CA1 O5 141.75(5) 5_555 . 12_555 N NB4 CA1 NB4 179.9802 6_555 . 7_555 N NB4 CA1 NB4 70.5288(13) 6_555 . 8_555 N NB4 CA1 NB4 70.5288(26) 6_555 . 9_555 N NB4 CA1 NB4 109.4712(13) 6_555 . -1_555 N NB4 CA1 O5 77.09(12) 6_555 . 1_555 N NB4 CA1 O5 38.25(5) 6_555 . 2_555 N NB4 CA1 O5 102.91(12) 6_555 . 3_555 N NB4 CA1 O5 141.75(5) 6_555 . 4_555 N NB4 CA1 O5 102.91(12) 6_555 . 5_555 N NB4 CA1 O5 38.25(5) 6_555 . 6_555 N NB4 CA1 O5 141.75(5) 6_555 . 7_555 N NB4 CA1 O5 77.09(12) 6_555 . 8_555 N NB4 CA1 O5 102.91(12) 6_555 . 12_555 N NB4 CA1 NB4 109.4712(13) 7_555 . 8_555 N NB4 CA1 NB4 109.4712(26) 7_555 . 9_555 N NB4 CA1 NB4 70.5288(13) 7_555 . -1_555 N NB4 CA1 O5 102.91(12) 7_555 . 1_555 N NB4 CA1 O5 141.75(5) 7_555 . 2_555 N NB4 CA1 O5 77.09(12) 7_555 . 3_555 N NB4 CA1 O5 38.25(5) 7_555 . 4_555 N NB4 CA1 O5 77.09(12) 7_555 . 5_555 N NB4 CA1 O5 141.75(5) 7_555 . 6_555 N NB4 CA1 O5 38.25(5) 7_555 . 7_555 N NB4 CA1 O5 102.91(12) 7_555 . 8_555 N NB4 CA1 O5 77.09(12) 7_555 . 12_555 N NB4 CA1 NB4 109.4712(13) 8_555 . 9_555 N NB4 CA1 NB4 70.5288(26) 8_555 . -1_555 N NB4 CA1 O5 77.09(12) 8_555 . 1_555 N NB4 CA1 O5 102.91(12) 8_555 . 2_555 N NB4 CA1 O5 141.75(5) 8_555 . 3_555 N NB4 CA1 O5 141.75(5) 8_555 . 4_555 N NB4 CA1 O5 38.25(5) 8_555 . 5_555 N NB4 CA1 O5 77.09(12) 8_555 . 6_555 N NB4 CA1 O5 77.09(12) 8_555 . 7_555 N NB4 CA1 O5 38.25(5) 8_555 . 8_555 N NB4 CA1 O5 102.91(12) 8_555 . 12_555 N NB4 CA1 NB4 70.5288(13) 9_555 . -1_555 N NB4 CA1 O5 141.75(5) 9_555 . 1_555 N NB4 CA1 O5 77.09(12) 9_555 . 2_555 N NB4 CA1 O5 102.91(12) 9_555 . 3_555 N NB4 CA1 O5 77.09(12) 9_555 . 4_555 N NB4 CA1 O5 141.75(5) 9_555 . 5_555 N NB4 CA1 O5 38.25(5) 9_555 . 6_555 N NB4 CA1 O5 102.91(12) 9_555 . 7_555 N NB4 CA1 O5 77.09(12) 9_555 . 8_555 N NB4 CA1 O5 38.25(5) 9_555 . 12_555 N NB4 CA1 O5 141.75(5) -1_555 . 1_555 N NB4 CA1 O5 141.75(5) -1_555 . 2_555 N NB4 CA1 O5 141.75(5) -1_555 . 3_555 N NB4 CA1 O5 77.09(12) -1_555 . 4_555 N NB4 CA1 O5 77.09(12) -1_555 . 5_555 N NB4 CA1 O5 77.09(12) -1_555 . 6_555 N NB4 CA1 O5 38.25(5) -1_555 . 7_555 N NB4 CA1 O5 38.25(5) -1_555 . 8_555 N NB4 CA1 O5 38.25(5) -1_555 . 12_555 N O5 CA1 O5 64.84(9) 1_555 . 2_555 N O5 CA1 O5 64.84(9) 1_555 . 3_555 N O5 CA1 O5 121.76(30) 1_555 . 4_555 N O5 CA1 O5 64.84(9) 1_555 . 5_555 N O5 CA1 O5 115.16(9) 1_555 . 6_555 N O5 CA1 O5 115.16(9) 1_555 . 7_555 N O5 CA1 O5 115.16(9) 1_555 . 8_555 N O5 CA1 O5 180.0 1_555 . 12_555 N O5 CA1 O5 64.84(9) 2_555 . 3_555 N O5 CA1 O5 115.16(9) 2_555 . 4_555 N O5 CA1 O5 121.76(30) 2_555 . 5_555 N O5 CA1 O5 64.84(9) 2_555 . 6_555 N O5 CA1 O5 180.0 2_555 . 7_555 N O5 CA1 O5 115.16(9) 2_555 . 8_555 N O5 CA1 O5 115.16(9) 2_555 . 12_555 N O5 CA1 O5 64.84(9) 3_555 . 4_555 N O5 CA1 O5 115.16(9) 3_555 . 5_555 N O5 CA1 O5 121.76(30) 3_555 . 6_555 N O5 CA1 O5 115.16(9) 3_555 . 7_555 N O5 CA1 O5 180.0 3_555 . 8_555 N O5 CA1 O5 115.16(9) 3_555 . 12_555 N O5 CA1 O5 115.16(9) 4_555 . 5_555 N O5 CA1 O5 115.16(9) 4_555 . 6_555 N O5 CA1 O5 64.84(9) 4_555 . 7_555 N O5 CA1 O5 115.16(9) 4_555 . 8_555 N O5 CA1 O5 58.24(30) 4_555 . 12_555 N O5 CA1 O5 115.16(9) 5_555 . 6_555 N O5 CA1 O5 58.24(30) 5_555 . 7_555 N O5 CA1 O5 64.84(9) 5_555 . 8_555 N O5 CA1 O5 115.16(9) 5_555 . 12_555 N O5 CA1 O5 115.16(9) 6_555 . 7_555 N O5 CA1 O5 58.24(30) 6_555 . 8_555 N O5 CA1 O5 64.84(9) 6_555 . 12_555 N O5 CA1 O5 64.84(9) 7_555 . 8_555 N O5 CA1 O5 64.84(9) 7_555 . 12_555 N O5 CA1 O5 64.84(9) 8_555 . 12_555 N O5 CU2 O5 98.1(6) 102_455 . 105_555 N O5 CU2 O5 180.0 102_455 . 107_555 N O5 CU2 O5 81.9(6) 102_455 . -105_455 N O5 CU2 O5 81.9(6) 105_555 . 107_555 N O5 CU2 O5 180.0 105_555 . -105_455 N O5 CU2 O5 98.1(6) 107_555 . -105_455 N CA1 GA3 CA1 180.0 1_555 . 101_555 N CA1 GA3 O5 53.59(26) 1_555 . 1_555 N CA1 GA3 O5 53.59(26) 1_555 . 2_555 N CA1 GA3 O5 53.59(26) 1_555 . 3_555 N CA1 GA3 O5 126.41(26) 1_555 . 107_555 N CA1 GA3 O5 126.41(26) 1_555 . 108_555 N CA1 GA3 O5 126.41(26) 1_555 . 112_555 N CA1 GA3 O5 126.41(26) 101_555 . 1_555 N CA1 GA3 O5 126.41(26) 101_555 . 2_555 N CA1 GA3 O5 126.41(26) 101_555 . 3_555 N CA1 GA3 O5 53.59(26) 101_555 . 107_555 N CA1 GA3 O5 53.59(26) 101_555 . 108_555 N CA1 GA3 O5 53.59(26) 101_555 . 112_555 N O5 GA3 O5 88.4(4) 1_555 . 2_555 N O5 GA3 O5 88.4(4) 1_555 . 3_555 N O5 GA3 O5 91.6(4) 1_555 . 107_555 N O5 GA3 O5 91.6(4) 1_555 . 108_555 N O5 GA3 O5 179.9802 1_555 . 112_555 N O5 GA3 O5 88.4(4) 2_555 . 3_555 N O5 GA3 O5 179.9802 2_555 . 107_555 N O5 GA3 O5 91.6(4) 2_555 . 108_555 N O5 GA3 O5 91.6(4) 2_555 . 112_555 N O5 GA3 O5 91.6(4) 3_555 . 107_555 N O5 GA3 O5 179.9802 3_555 . 108_555 N O5 GA3 O5 91.6(4) 3_555 . 112_555 N O5 GA3 O5 88.4(4) 107_555 . 108_555 N O5 GA3 O5 88.4(4) 107_555 . 112_555 N O5 GA3 O5 88.4(4) 108_555 . 112_555 N CA1 NB4 CA1 180.0 1_555 . 101_555 N CA1 NB4 O5 53.59(26) 1_555 . 1_555 N CA1 NB4 O5 53.59(26) 1_555 . 2_555 N CA1 NB4 O5 53.59(26) 1_555 . 3_555 N CA1 NB4 O5 126.41(26) 1_555 . 107_555 N CA1 NB4 O5 126.41(26) 1_555 . 108_555 N CA1 NB4 O5 126.41(26) 1_555 . 112_555 N CA1 NB4 O5 126.41(26) 101_555 . 1_555 N CA1 NB4 O5 126.41(26) 101_555 . 2_555 N CA1 NB4 O5 126.41(26) 101_555 . 3_555 N CA1 NB4 O5 53.59(26) 101_555 . 107_555 N CA1 NB4 O5 53.59(26) 101_555 . 108_555 N CA1 NB4 O5 53.59(26) 101_555 . 112_555 N O5 NB4 O5 88.4(4) 1_555 . 2_555 N O5 NB4 O5 88.4(4) 1_555 . 3_555 N O5 NB4 O5 91.6(4) 1_555 . 107_555 N O5 NB4 O5 91.6(4) 1_555 . 108_555 N O5 NB4 O5 179.9802 1_555 . 112_555 N O5 NB4 O5 88.4(4) 2_555 . 3_555 N O5 NB4 O5 179.9802 2_555 . 107_555 N O5 NB4 O5 91.6(4) 2_555 . 108_555 N O5 NB4 O5 91.6(4) 2_555 . 112_555 N O5 NB4 O5 91.6(4) 3_555 . 107_555 N O5 NB4 O5 179.9802 3_555 . 108_555 N O5 NB4 O5 91.6(4) 3_555 . 112_555 N O5 NB4 O5 88.4(4) 107_555 . 108_555 N O5 NB4 O5 88.4(4) 107_555 . 112_555 N O5 NB4 O5 88.4(4) 108_555 . 112_555 N CA1 O5 CU2 109.9(4) 1_555 . 103_445 N CA1 O5 GA3 88.17(26) 1_555 . 1_555 N CA1 O5 GA3 88.17(26) 1_555 . 5_555 N CA1 O5 NB4 88.17(26) 1_555 . 1_555 N CA1 O5 NB4 88.17(26) 1_555 . 5_555 N CU2 O5 GA3 110.49(18) 103_445 . 1_555 N CU2 O5 GA3 110.49(18) 103_445 . 5_555 N CU2 O5 NB4 110.49(18) 103_445 . 1_555 N CU2 O5 NB4 110.49(18) 103_445 . 5_555 N GA3 O5 GA3 137.5(4) 1_555 . 5_555 N GA3 O5 NB4 0.0 1_555 . 1_555 N GA3 O5 NB4 137.5(4) 1_555 . 5_555 N GA3 O5 NB4 137.5(4) 5_555 . 1_555 N GA3 O5 NB4 0.0 5_555 . 5_555 N NB4 O5 NB4 137.5(4) 1_555 . 5_555 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag CA1 GA3 3.23485(8) . 1_555 N CA1 GA3 3.23485(8) . 4_555 N CA1 GA3 3.23485(8) . 5_555 N CA1 GA3 3.23485(8) . 6_555 N CA1 GA3 3.23485(8) . 7_555 N CA1 GA3 3.23485(8) . 8_555 N CA1 GA3 3.23485(8) . 9_555 N CA1 GA3 3.23485(8) . -1_555 N CA1 NB4 3.23485(8) . 1_555 N CA1 NB4 3.23485(8) . 4_555 N CA1 NB4 3.23485(8) . 5_555 N CA1 NB4 3.23485(8) . 6_555 N CA1 NB4 3.23485(8) . 7_555 N CA1 NB4 3.23485(8) . 8_555 N CA1 NB4 3.23485(8) . 9_555 N CA1 NB4 3.23485(8) . -1_555 N CA1 O5 2.605(9) . 1_555 N CA1 O5 2.605(9) . 2_555 N CA1 O5 2.605(9) . 3_555 N CA1 O5 2.605(9) . 4_555 N CA1 O5 2.605(9) . 5_555 N CA1 O5 2.605(9) . 6_555 N CA1 O5 2.605(9) . 7_555 N CA1 O5 2.605(9) . 8_555 N CA1 O5 2.605(9) . 12_555 N CA1 O5 2.605(9) . -4_555 N CA1 O5 2.605(9) . -5_555 N CA1 O5 2.605(9) . -6_555 N CU2 O5 1.933(7) . 102_455 N CU2 O5 1.933(7) . 105_555 N CU2 O5 1.933(7) . 107_555 N CU2 O5 1.933(7) . -105_455 N GA3 CA1 3.23485(8) . 1_555 N GA3 CA1 3.23485(8) . 101_555 N GA3 O5 2.0036(24) . 1_555 N GA3 O5 2.0036(24) . 2_555 N GA3 O5 2.0036(24) . 3_555 N GA3 O5 2.0036(24) . 107_555 N GA3 O5 2.0036(24) . 108_555 N GA3 O5 2.0036(24) . 112_555 N NB4 CA1 3.23485(8) . 1_555 N NB4 CA1 3.23485(8) . 101_555 N NB4 O5 2.0036(24) . 1_555 N NB4 O5 2.0036(24) . 2_555 N NB4 O5 2.0036(24) . 3_555 N NB4 O5 2.0036(24) . 107_555 N NB4 O5 2.0036(24) . 108_555 N NB4 O5 2.0036(24) . 112_555 N O5 CA1 2.605(9) . 1_555 N O5 CU2 1.933(7) . 103_445 N O5 GA3 2.0036(24) . 1_555 N O5 GA3 2.0036(24) . 5_555 N O5 NB4 2.0036(24) . 1_555 N O5 NB4 2.0036(24) . 5_555 N loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 0 o 160.300 392.840 180.00 5.28249 0.00 2 0 0 o 6256.995 6702.952 180.00 3.73528 6.76 2 1 1 o 1476.993 1266.775 180.00 3.04985 3.03 2 2 0 o 114851.41 116490.41 0.00 2.64124 100.00 3 0 1 o 6899.147 3206.695 180.00 2.36240 5.02 3 1 0 o 8778.264 3417.152 0.00 2.36240 7.29 2 2 2 o -105.498 47.229 180.00 2.15657 0.00 3 2 1 o 2130.827 1574.290 0.00 1.99659 2.86 3 1 2 o 1401.570 1148.962 180.00 1.99659 1.30 4 0 0 o 134387.39 122184.51 0.00 1.86764 30.99 3 3 0 o 3765.496 2368.540 180.00 1.76083 1.54 4 1 1 o 130.464 103.570 180.00 1.76083 0.06 4 2 0 o 4503.056 3085.004 180.00 1.67047 2.03 4 0 2 o 14478.898 10090.334 180.00 1.67047 6.28 3 3 2 o 1694.239 864.701 180.00 1.59273 1.12 4 2 2 o 88218.70 87224.83 0.00 1.52492 55.75 4 1 3 o 203.220 0.109 0.00 1.46510 0.14 5 0 1 o 2356.386 316.111 180.00 1.46510 0.73 5 1 0 o 9225.690 1015.221 180.00 1.46510 2.93 4 3 1 o 352.267 77.867 180.00 1.46510 0.20 5 1 2 o 106.444 116.571 180.00 1.36393 0.02 5 2 1 o 800.440 944.111 180.00 1.36393 0.35 4 4 0 o 53282.44 53259.77 0.00 1.32062 13.01 5 3 0 o 2549.976 2328.518 180.00 1.28119 0.60 5 0 3 o 3494.125 3103.225 0.00 1.28119 1.06 4 3 3 o 2361.929 2157.952 180.00 1.28119 1.10 6 0 0 o 156.047 155.862 0.00 1.24509 0.02 4 4 2 o 2241.563 2238.164 180.00 1.24509 1.29 5 2 3 o 27.615 31.939 180.00 1.21189 0.00 5 3 2 o 237.717 1395.575 0.00 1.21189 0.28 6 1 1 o 125.902 211.973 180.00 1.21189 0.02 6 2 0 o 37704.41 36337.67 0.00 1.18120 7.75 6 0 2 o 45932.50 44241.21 0.00 1.18120 9.59 5 4 1 o 267.649 148.151 180.00 1.15273 0.09 5 1 4 o 31.282 0.897 0.00 1.15273 0.02 6 2 2 o 4856.229 3974.739 180.00 1.12623 2.33 6 3 1 o -213.707 685.069 0.00 1.10148 0.00 6 1 3 o 80.673 226.814 180.00 1.10148 0.00