#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:35:40 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1297 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000075.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_4000075 loop_ _publ_author_name 'Achary, S. Nagabhusan' 'Sali, Sanjay K.' 'Kulkarni, Narendra K.' 'Krishna, P. Siva Ram' 'Shinde, Anil B.' 'Tyagi, Avesh K.' _publ_section_title ; Intercalation/Deintercalation of Oxygen: A Sequential Evolution of Phases in Ce2O3/CeO2−ZrO2Pyrochlores ; _journal_issue 24 _journal_name_full 'Chemistry of Materials' _journal_page_first 5848 _journal_page_last 5859 _journal_paper_doi 10.1021/cm902450q _journal_volume 21 _journal_year 2009 _chemical_compound_source Synthetic _chemical_formula_moiety 'Ce2 Zr2 O7' _chemical_formula_structural 'Ce2 Zr2 O7' _chemical_formula_sum 'Ce2 O7 Zr2' _chemical_formula_weight 574.67 _chemical_name_common 'Cerium zirconate' _space_group_IT_number 227 _space_group_name_Hall '-F 4vw 2vw 3' _space_group_name_H-M_alt 'F d -3 m :2' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m :2' _audit_creation_date 2009-05-30T02:13 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2009-05-30T02:13 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 8 _cell_length_a 10.69238(33) _cell_length_b 10.69238 _cell_length_c 10.69238 _cell_volume 1222.43(4) _computing_molecular_graphics ATOMS62 _computing_publication_material GSAS _computing_structure_refinement GSAS _diffrn_ambient_temperature 298 _diffrn_detector_type PSD _diffrn_measurement_device_type Diffractometer _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.249 _diffrn_source Reactor _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. ; _exptl_crystal_density_diffrn 6.25 _pd_block_id 2009-05-30T02:13|CE2ZR2O7|SNA|Dhruva _pd_calc_method 'Rietveld Refinement' _pd_char_colour 'Gray black' _pd_instr_location ' Dhruva Reseach Reactor, Bhabha Atomic Research Centre' _pd_meas_2theta_range_inc 0.05 _pd_meas_2theta_range_max 138.6 _pd_meas_2theta_range_min 6.0 _pd_meas_number_of_points 2653 _pd_meas_scan_method Step _pd_phase_name 'from F:/Ce2Zr2o7/Sali-2/70/gs2/CE2ZR2O7.EXP' _pd_prep_pressure 1 _pd_prep_temperature 298 _pd_proc_2theta_range_inc 0.05 _pd_proc_2theta_range_max 137.9313 _pd_proc_2theta_range_min 5.3313 _pd_proc_info_datetime 2009-05-30T02:13:57 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 16 terms. Shifted Chebyshev function of 1st kind 1: 564.753 2: 102.612 3: -2.74455 4: 19.3275 5: 3.25533 6: -14.9943 7: -8.45498 8: -8.21002 9: -1.41865 10: 14.1810 11: -2.29047 12: -3.22228 13: -0.617707 14: -4.90368 15: 6.40149 16: 0.317130 ; _pd_proc_ls_peak_cutoff 0.00800 _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) = 2349.250 #2(GV) = -759.765 #3(GW) = 467.026 #4(LX) = 0.000 #5(LY) = 32.537 #6(trns) = 0.000 #7(asym) = 6.0134 #8(shft) = 64.7621 #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 0.0080 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0533 _pd_proc_ls_prof_wR_expected 0.0359 _pd_proc_ls_prof_wR_factor 0.0714 _pd_proc_number_of_points 2653 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.99 _refine_ls_matrix_type full _refine_ls_number_parameters 11 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.07167 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 0.675 _reflns_d_resolution_low 6.173 _reflns_limit_h_max 16 _reflns_limit_h_min 1 _reflns_limit_k_max 11 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min 0 _reflns_number_total 129 _cod_data_source_file cm902450q_si_001.cif _cod_data_source_block CE2ZR2O7_publ _cod_original_cell_volume 1222.43(11) _cod_original_sg_symbol_H-M 'F d -3 m' _cod_original_formula_sum 'Ce2.00 O7 Zr2.00' _cod_database_code 4000075 _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+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ce 0.0071(8) -0.0037(11) -0.0037(11) 0.0071(8) -0.0037(11) 0.0071(8) Ce 0.0071(8) -0.0037(11) -0.0037(11) 0.0071(8) -0.0037(11) 0.0071(8) Zr 0.0133(6) 0.0051(10) 0.0051(10) 0.0133(6) 0.0051(10) 0.0133(6) Zr 0.0133(6) 0.0051(10) 0.0051(10) 0.0133(6) 0.0051(10) 0.0133(6) O1 0.0371(14) 0.0 0.0 0.0078(5) 0.0011(9) 0.0078(5) O2 0.0137(14) 0.0 0.0 0.0137(14) 0.0 0.0137(14) 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 Ce Ce1 0.5 0.5 0.5 0.99797 Uani 0.00709 16 Zr Ce2 0.5 0.5 0.5 0.00203 Uani 0.00709 16 Zr Zr1 0.0 0.0 0.0 0.99797 Uani 0.01332 16 Ce Zr2 0.0 0.0 0.0 0.00203 Uani 0.01332 16 O O1 0.34322(20) 0.125 0.125 1.0 Uani 0.01759 48 O O2 0.375 0.375 0.375 1.0 Uani 0.01366 8 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source Ce 16.0 0.4840 International_Tables_Vol_C Zr 16.0 0.7160 International_Tables_Vol_C O 56.0 0.5805 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 O1 Ce O1 114.972(26) 101_555 . 108_443 N O1 Ce O1 114.972(26) 101_555 . 122_434 N O1 Ce O1 180.0 101_555 . -101_544 N O1 Ce O1 65.028(26) 101_555 . -108_545 N O1 Ce O1 65.028(26) 101_555 . -122_554 N O1 Ce O2 103.17(4) 101_555 . 1_555 N O1 Ce O2 76.83(4) 101_555 . 4_556 N O1 Ce O1 114.972(26) 108_443 . 122_434 N O1 Ce O1 65.028(26) 108_443 . -101_544 N O1 Ce O1 180.0 108_443 . -108_545 N O1 Ce O1 65.028(26) 108_443 . -122_554 N O1 Ce O2 103.17(4) 108_443 . 1_555 N O1 Ce O2 76.83(4) 108_443 . 4_556 N O1 Ce O1 65.028(26) 122_434 . -101_544 N O1 Ce O1 65.028(26) 122_434 . -108_545 N O1 Ce O1 180.0 122_434 . -122_554 N O1 Ce O2 103.17(4) 122_434 . 1_555 N O1 Ce O2 76.83(4) 122_434 . 4_556 N O1 Ce O1 114.972(26) -101_544 . -108_545 N O1 Ce O1 114.972(26) -101_544 . -122_554 N O1 Ce O2 76.83(4) -101_544 . 1_555 N O1 Ce O2 103.17(4) -101_544 . 4_556 N O1 Ce O1 114.972(26) -108_545 . -122_554 N O1 Ce O2 76.83(4) -108_545 . 1_555 N O1 Ce O2 103.17(4) -108_545 . 4_556 N O1 Ce O2 76.83(4) -122_554 . 1_555 N O1 Ce O2 103.17(4) -122_554 . 4_556 N O2 Ce O2 179.972 1_555 . 4_556 N O2 Ce O2 179.972 1_555 . 4_556 N O1 Zr O1 180.0 105_544 . 111_433 N O1 Zr O1 101.09(6) 105_544 . 117_544 N O1 Zr O1 78.91(6) 105_544 . 119_433 N O1 Zr O1 101.09(6) 105_544 . 218_454 N O1 Zr O1 78.91(6) 105_544 . 220_343 N O1 Zr O1 78.91(6) 111_433 . 117_544 N O1 Zr O1 101.09(6) 111_433 . 119_433 N O1 Zr O1 78.91(6) 111_433 . 218_454 N O1 Zr O1 101.09(6) 111_433 . 220_343 N O1 Zr O1 180.0 117_544 . 119_433 N O1 Zr O1 101.09(6) 117_544 . 218_454 N O1 Zr O1 78.91(6) 117_544 . 220_343 N O1 Zr O1 78.91(6) 119_433 . 218_454 N O1 Zr O1 101.09(6) 119_433 . 220_343 N O1 Zr O1 180.0 218_454 . 220_343 N O1 Zr O1 180.0 105_544 . 111_433 N O1 Zr O1 101.09(6) 105_544 . 117_544 N O1 Zr O1 78.91(6) 105_544 . 119_433 N O1 Zr O1 101.09(6) 105_544 . 218_454 N O1 Zr O1 78.91(6) 105_544 . 220_343 N O1 Zr O1 78.91(6) 111_433 . 117_544 N O1 Zr O1 101.09(6) 111_433 . 119_433 N O1 Zr O1 78.91(6) 111_433 . 218_454 N O1 Zr O1 101.09(6) 111_433 . 220_343 N O1 Zr O1 180.0 117_544 . 119_433 N O1 Zr O1 101.09(6) 117_544 . 218_454 N O1 Zr O1 78.91(6) 117_544 . 220_343 N O1 Zr O1 78.91(6) 119_433 . 218_454 N O1 Zr O1 101.09(6) 119_433 . 220_343 N O1 Zr O1 180.0 218_454 . 220_343 N Ce O1 Ce 96.86(7) -5_456 . 101_544 N Ce O1 Zr 108.029(18) -5_465 . 4_555 N Ce O1 Zr 108.029(18) -5_465 . 6_555 N Ce O1 Zr 108.029(18) -5_455 . 4_555 N Ce O1 Zr 108.029(18) -5_455 . 6_555 N Ce O1 Zr 108.029(18) 101_544 . 4_555 N Ce O1 Zr 108.029(18) 101_544 . 6_555 N Ce O1 Zr 108.029(18) 101_544 . 4_555 N Ce O1 Zr 108.029(18) 101_544 . 6_555 N Zr O1 Zr 124.39(10) 4_555 . 6_555 N Zr O1 Zr 0.0 4_555 . 4_555 N Zr O1 Zr 124.39(10) 4_555 . 6_555 N Zr O1 Zr 124.39(10) 6_555 . 4_555 N Zr O1 Zr 0.0 6_555 . 6_555 N Zr O1 Zr 124.39(10) 4_555 . 6_555 N Ce O2 Ce 109.4712(24) 1_555 . -4_555 N Ce O2 Ce 109.4712(12) 1_555 . -5_456 N Ce O2 Ce 109.4712(12) 1_555 . -6_546 N Ce O2 Ce 0.0 1_555 . 1_555 N Ce O2 Ce 109.4712(24) 1_555 . -4_654 N Ce O2 Ce 109.4712(12) 1_555 . -5_555 N Ce O2 Ce 109.4712(12) 1_555 . -6_645 N Ce O2 Ce 109.4712(12) -4_555 . -5_456 N Ce O2 Ce 109.4712(12) -4_555 . -6_546 N Ce O2 Ce 109.4712(24) -4_654 . 1_555 N Ce O2 Ce 0.0 -4_654 . -4_654 N Ce O2 Ce 109.4712(12) -4_654 . -5_555 N Ce O2 Ce 109.4712(12) -4_654 . -6_645 N Ce O2 Ce 109.4712(24) -5_456 . -6_546 N Ce O2 Ce 109.4712(12) -5_555 . 1_555 N Ce O2 Ce 109.4712(12) -5_555 . -4_654 N Ce O2 Ce 0.0 -5_555 . -5_555 N Ce O2 Ce 109.4712(24) -5_555 . -6_645 N Ce O2 Ce 109.4712(12) -6_645 . 1_555 N Ce O2 Ce 109.4712(12) -6_645 . -4_654 N Ce O2 Ce 109.4712(24) -6_645 . -5_555 N Ce O2 Ce 0.0 -6_645 . -6_645 N Ce O2 Ce 109.4712(24) 1_555 . -4_654 N Ce O2 Ce 109.4712(12) 1_555 . -5_555 N Ce O2 Ce 109.4712(12) 1_555 . -6_645 N Ce O2 Ce 109.4712(12) -4_654 . -5_555 N Ce O2 Ce 109.4712(12) -4_654 . -6_645 N Ce O2 Ce 109.4712(24) -5_555 . -6_645 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 Ce Ce 3.78033(12) . 4_556 N Ce Ce 3.78033(8) . 5_655 N Ce Ce 3.78033(8) . 6_565 N Ce Ce 3.78033(12) . -4_555 N Ce Ce 3.78033(8) . -5_555 N Ce Ce 3.78033(8) . -6_555 N Ce Ce 3.78033(12) . 4_556 N Ce Ce 3.78033(8) . 5_655 N Ce Ce 3.78033(8) . 6_565 N Ce Ce 3.78033(12) . -4_555 N Ce Ce 3.78033(8) . -5_555 N Ce Ce 3.78033(8) . -6_555 N Ce Zr 3.78033(8) . 7_555 N Ce Zr 3.78033(12) . 8_555 N Ce Zr 3.78033(8) . 9_555 N Ce Zr 3.78033(8) . 10_555 N Ce Zr 3.78033(12) . 11_555 N Ce Zr 3.78033(8) . 12_555 N Ce Zr 3.78033(8) . 7_555 N Ce Zr 3.78033(12) . 8_555 N Ce Zr 3.78033(8) . 9_555 N Ce Zr 3.78033(8) . 10_555 N Ce Zr 3.78033(12) . 11_555 N Ce Zr 3.78033(8) . 12_555 N Ce O1 2.5264(14) . 101_555 N Ce O1 2.5264(14) . 108_555 N Ce O1 2.5264(14) . 122_555 N Ce O1 2.5264(14) . -101_644 N Ce O1 2.5264(14) . -108_545 N Ce O1 2.5264(14) . -122_554 N Ce O2 2.31497(5) . 1_555 N Ce O2 2.31497(5) . 4_556 N Ce Ce 3.78033(12) . 4_556 N Ce Ce 3.78033(8) . 5_655 N Ce Ce 3.78033(8) . 6_565 N Ce Ce 3.78033(12) . -4_555 N Ce Ce 3.78033(8) . -5_555 N Ce Ce 3.78033(8) . -6_555 N Ce Zr 3.78033(8) . 7_555 N Ce Zr 3.78033(12) . 8_555 N Ce Zr 3.78033(8) . 9_555 N Ce Zr 3.78033(8) . 10_555 N Ce Zr 3.78033(12) . 11_555 N Ce Zr 3.78033(8) . 12_555 N Ce O1 2.5264(14) . 101_555 N Ce O1 2.5264(14) . 108_555 N Ce O1 2.5264(14) . 122_555 N Ce O1 2.5264(14) . -101_644 N Ce O1 2.5264(14) . -108_545 N Ce O1 2.5264(14) . -122_554 N Ce O2 2.31497(5) . 1_555 N Ce O2 2.31497(5) . 4_556 N Zr Ce 3.78033(8) . 7_545 N Zr Ce 3.78033(12) . 8_554 N Zr Ce 3.78033(8) . 9_455 N Zr Ce 3.78033(8) . 10_545 N Zr Ce 3.78033(12) . 11_554 N Zr Ce 3.78033(8) . 12_455 N Zr Zr 3.78033(12) . 4_555 N Zr Zr 3.78033(8) . 5_555 N Zr Zr 3.78033(8) . 6_555 N Zr Zr 3.78033(12) . -4_445 N Zr Zr 3.78033(8) . -5_544 N Zr Zr 3.78033(8) . -6_454 N Zr O1 2.1369(10) . 105_544 N Zr O1 2.1369(10) . 111_555 N Zr O1 2.1369(10) . 117_544 N Zr O1 2.1369(10) . 119_555 N Zr O1 2.1369(10) . 218_454 N Zr O1 2.1369(10) . 220_555 N Zr Ce 3.78033(8) . 7_545 N Zr Ce 3.78033(12) . 8_554 N Zr Ce 3.78033(8) . 9_455 N Zr Ce 3.78033(8) . 10_545 N Zr Ce 3.78033(12) . 11_554 N Zr Ce 3.78033(8) . 12_455 N Zr Ce 3.78033(8) . 7_545 N Zr Ce 3.78033(12) . 8_554 N Zr Ce 3.78033(8) . 9_455 N Zr Ce 3.78033(8) . 10_545 N Zr Ce 3.78033(12) . 11_554 N Zr Ce 3.78033(8) . 12_455 N Zr Zr 3.78033(12) . 4_555 N Zr Zr 3.78033(8) . 5_555 N Zr Zr 3.78033(8) . 6_555 N Zr Zr 3.78033(12) . -4_445 N Zr Zr 3.78033(8) . -5_544 N Zr Zr 3.78033(8) . -6_454 N Zr Zr 3.78033(12) . 4_555 N Zr Zr 3.78033(8) . 5_555 N Zr Zr 3.78033(8) . 6_555 N Zr Zr 3.78033(12) . -4_445 N Zr Zr 3.78033(8) . -5_544 N Zr Zr 3.78033(8) . -6_454 N Zr O1 2.1369(10) . 105_544 N Zr O1 2.1369(10) . 111_555 N Zr O1 2.1369(10) . 117_544 N Zr O1 2.1369(10) . 119_555 N Zr O1 2.1369(10) . 218_454 N Zr O1 2.1369(10) . 220_555 N O1 Ce 2.5264(14) . -5_555 N O1 Ce 2.5264(14) . 101_544 N O1 Ce 2.5264(14) . -5_555 N O1 Ce 2.5264(14) . 101_544 N O1 Zr 2.1369(10) . 4_555 N O1 Zr 2.1369(10) . 6_555 N O1 Zr 2.1369(10) . 4_555 N O1 Zr 2.1369(10) . 6_555 N O2 Ce 2.31497(5) . 1_555 N O2 Ce 2.31497(5) . -4_555 N O2 Ce 2.31497(5) . -5_555 N O2 Ce 2.31497(5) . -6_555 N O2 Ce 2.31497(5) . 1_555 N O2 Ce 2.31497(5) . -4_555 N O2 Ce 2.31497(5) . -5_555 N O2 Ce 2.31497(5) . -6_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 453.0 0.002208 453.77615 453.77615 479.0 0.002088 452.98801 452.98801 464.0 0.002155 452.25482 452.25482 434.0 0.002304 451.57492 451.57492 452.0 0.002212 450.94650 450.94650 467.0 0.002141 450.36798 450.36798 455.0 0.002198 449.83792 449.83792 453.0 0.002208 449.35458 449.35458 468.0 0.002137 448.91647 448.91647 468.0 0.002137 448.52216 448.52216 464.0 0.002155 448.17007 448.17007 449.0 0.002227 447.85876 447.85876 445.0 0.002247 447.58682 447.58682 466.0 0.002146 447.35294 447.35294 470.0 0.002128 447.15573 447.15573 445.0 0.002247 446.99384 446.99384 432.0 0.002315 446.86615 446.86615 444.0 0.002252 446.77103 446.77103 454.0 0.002203 446.70761 446.70761 462.0 0.002165 446.67441 446.67441 452.0 0.002212 446.67047 446.67047 441.0 0.002268 446.69443 446.69443 446.0 0.002242 446.74530 446.74530 430.0 0.002326 446.82190 446.82190 422.0 0.002370 446.92313 446.92313 445.0 0.002247 447.04794 447.04794 460.0 0.002174 447.19543 447.19543 423.0 0.002364 447.36450 447.36450 422.0 0.002370 447.55399 447.55399 427.0 0.002342 447.76331 447.76331 426.0 0.002347 447.99121 447.99121 442.0 0.002262 448.23679 448.23679 425.0 0.002353 448.49939 448.49939 434.0 0.002304 448.77792 448.77792 457.0 0.002188 449.07153 449.07153 446.0 0.002242 449.37949 449.37949 436.0 0.002294 449.70102 449.70102 470.0 0.002128 450.03528 450.03528 469.0 0.002132 450.38135 450.38135 416.0 0.002404 450.73877 450.73877 423.0 0.002364 451.10666 451.10666 452.0 0.002212 451.48419 451.48419 461.0 0.002169 451.87088 451.87088 450.0 0.002222 452.26587 452.26587 439.0 0.002278 452.66873 452.66873 445.0 0.002247 453.07858 453.07858 463.0 0.002160 453.49493 453.49493 472.0 0.002119 453.91718 453.91718 462.0 0.002165 454.34470 454.34470 459.0 0.002179 454.77692 454.77692 446.0 0.002242 455.21332 455.21332 434.0 0.002304 455.65341 455.65341 445.0 0.002247 456.09659 456.09659 469.0 0.002132 456.54230 456.54230 468.0 0.002137 456.99023 456.99023 465.0 0.002151 457.43970 457.43970 480.0 0.002083 457.89044 457.89044 472.0 0.002119 458.34183 458.34183 442.0 0.002262 458.79358 458.79358 429.0 0.002331 459.24515 459.24515 441.0 0.002268 459.69629 459.69629 445.0 0.002247 460.14636 460.14636 455.0 0.002198 460.59528 460.59528 462.0 0.002165 461.04248 461.04248 456.0 0.002193 461.48767 461.48767 443.0 0.002257 461.93057 461.93057 451.0 0.002217 462.37070 462.37070 463.0 0.002160 462.80783 462.80783 462.0 0.002165 463.24173 463.24173 465.0 0.002151 463.67191 463.67191 496.0 0.002016 464.09839 464.09839 485.0 0.002062 464.52060 464.52060 459.0 0.002179 464.93842 464.93842 472.0 0.002119 465.35153 465.35153 448.0 0.002232 465.75983 465.75983 438.0 0.002283 466.16302 466.16302 440.0 0.002273 466.56079 466.56079 443.0 0.002257 466.95306 466.95306 489.0 0.002045 467.33957 467.33957 469.0 0.002132 467.72006 467.72006 438.0 0.002283 468.09445 468.09445 463.0 0.002160 468.46259 468.46259 438.0 0.002283 468.82422 468.82422 426.0 0.002347 469.17929 469.17929 451.0 0.002217 469.52759 469.52759 479.0 0.002088 469.86890 469.86890 474.0 0.002110 470.20334 470.20334 444.0 0.002252 470.53055 470.53055 443.0 0.002257 470.85049 470.85049 470.0 0.002128 471.16309 471.16309 445.0 0.002247 471.46811 471.46811 449.0 0.002227 471.76559 471.76559 466.0 0.002146 472.05545 472.05545 470.0 0.002128 472.33762 473.46887 500.0 0.002000 472.61188 474.00815 500.0 0.002000 472.87839 474.71060 466.0 0.002146 473.13693 475.70172 446.0 0.002242 473.38748 477.17871 471.0 0.002123 473.62994 479.43140 465.0 0.002151 473.86450 482.85785 468.0 0.002137 474.09079 487.96411 501.0 0.001996 474.30902 495.33932 493.0 0.002028 474.51910 505.59164 522.0 0.001916 474.72101 519.23840 573.0 0.001745 474.91473 536.54822 594.0 0.001684 475.10022 557.35028 599.0 0.001669 475.27756 580.85620 649.0 0.001541 475.44675 605.56921 729.0 0.001372 475.60764 629.35492 784.0 0.001276 475.76044 649.67084 798.0 0.001253 475.90503 663.90338 833.0 0.001200 476.04153 669.84045 846.0 0.001182 476.16995 666.28455 812.0 0.001232 476.29028 653.54950 812.0 0.001232 476.40240 633.45184 790.0 0.001266 476.50662 608.77643 728.0 0.001374 476.60284 582.55841 663.0 0.001508 476.69113 557.47473 620.0 0.001613 476.77151 535.45636 562.0 0.001779 476.84409 517.54218 511.0 0.001957 476.90891 503.94772 496.0 0.002016 476.96588 494.28162 482.0 0.002075 477.01529 487.81650 481.0 0.002079 477.05710 483.73087 469.0 0.002132 477.09137 481.27658 439.0 0.002278 477.11807 479.86133 457.0 0.002188 477.13751 479.06479 479.0 0.002088 477.14951 478.61423 466.0 0.002146 477.15436 478.34695 438.0 0.002283 477.15198 478.17212 453.0 0.002208 477.14252 477.14252 463.0 0.002160 477.12607 477.12607 472.0 0.002119 477.10272 477.10272 500.0 0.002000 477.07248 477.07248 465.0 0.002151 477.03561 477.03561 448.0 0.002232 476.99203 476.99203 484.0 0.002066 476.94189 476.94189 508.0 0.001969 476.88528 476.88528 489.0 0.002045 476.82236 476.82236 449.0 0.002227 476.75314 476.75314 443.0 0.002257 476.67780 476.67780 484.0 0.002066 476.59631 476.59631 481.0 0.002079 476.50897 476.50897 464.0 0.002155 476.41574 476.41574 459.0 0.002179 476.31677 476.31677 442.0 0.002262 476.21207 476.21207 452.0 0.002212 476.10199 476.10199 480.0 0.002083 475.98636 475.98636 485.0 0.002062 475.86551 475.86551 454.0 0.002203 475.73944 475.73944 468.0 0.002137 475.60822 475.60822 468.0 0.002137 475.47208 475.47208 417.0 0.002398 475.33109 475.33109 425.0 0.002353 475.18524 475.18524 468.0 0.002137 475.03485 475.03485 484.0 0.002066 474.87991 474.87991 455.0 0.002198 474.72055 474.72055 438.0 0.002283 474.55692 474.55692 468.0 0.002137 474.38919 474.38919 497.0 0.002012 474.21732 474.21732 474.0 0.002110 474.04153 474.04153 453.0 0.002208 473.86194 473.86194 458.0 0.002183 473.67862 473.67862 469.0 0.002132 473.49164 473.49164 457.0 0.002188 473.30127 473.30127 450.0 0.002222 473.10757 473.10757 467.0 0.002141 472.91058 472.91058 489.0 0.002045 472.71054 472.71054 476.0 0.002101 472.50751 472.50751 457.0 0.002188 472.30151 472.30151 443.0 0.002257 472.09277 472.09277 442.0 0.002262 471.88138 471.88138 462.0 0.002165 471.66760 471.66760 453.0 0.002208 471.45120 471.45120 443.0 0.002257 471.23267 471.23267 457.0 0.002188 471.01190 471.01190 435.0 0.002299 470.78909 470.78909 452.0 0.002212 470.56427 470.56427 475.0 0.002105 470.33768 470.33768 435.0 0.002299 470.10941 470.10941 427.0 0.002342 469.87943 469.87943 452.0 0.002212 469.64795 469.64795 464.0 0.002155 469.41519 469.41519 450.0 0.002222 469.18112 469.18112 456.0 0.002193 468.94589 468.94589 460.0 0.002174 468.70972 468.70972 449.0 0.002227 468.47244 468.47244 456.0 0.002193 468.23444 468.23444 471.0 0.002123 467.99576 467.99576 475.0 0.002105 467.75644 467.75644 466.0 0.002146 467.51657 467.51657 459.0 0.002179 467.27634 467.27634 461.0 0.002169 467.03589 467.03589 469.0 0.002132 466.79514 466.79514 466.0 0.002146 466.55444 466.55444 431.0 0.002320 466.31372 466.31372 431.0 0.002320 466.07312 466.07312 467.0 0.002141 465.83279 465.83279 482.0 0.002075 465.59271 465.59271 490.0 0.002041 465.35315 465.35315 473.0 0.002114 465.11407 465.11407 449.0 0.002227 464.87567 464.87567 466.0 0.002146 464.63788 464.63788 477.0 0.002096 464.40106 464.40106 453.0 0.002208 464.16510 464.16510 425.0 0.002353 463.93015 463.93015 451.0 0.002217 463.69629 463.69629 460.0 0.002174 463.46359 463.46359 456.0 0.002193 463.23227 463.23227 477.0 0.002096 463.00226 463.00226 484.0 0.002066 462.77374 462.77374 481.0 0.002079 462.54663 462.54663 481.0 0.002079 462.32129 462.32129 483.0 0.002070 462.09763 462.09763 477.0 0.002096 461.87579 461.87579 466.0 0.002146 461.65579 461.65579 463.0 0.002160 461.43784 461.43784 477.0 0.002096 461.22198 461.22198 466.0 0.002146 461.00812 461.00812 463.0 0.002160 460.79651 460.79651 479.0 0.002088 460.58719 460.58719 441.0 0.002268 460.38025 460.38025 433.0 0.002309 460.17572 460.17572 464.0 0.002155 459.97363 459.97363 471.0 0.002123 459.77423 459.77423 470.0 0.002128 459.57736 459.57736 463.0 0.002160 459.38333 459.38333 461.0 0.002169 459.19196 459.19196 476.0 0.002101 459.00354 459.00354 477.0 0.002096 458.81796 458.81796 471.0 0.002123 458.63544 458.63544 468.0 0.002137 458.45590 458.45590 455.0 0.002198 458.27951 458.27951 464.0 0.002155 458.10626 458.10626 483.0 0.002070 457.93622 457.93622 479.0 0.002088 457.76953 457.76953 463.0 0.002160 457.60614 457.60614 468.0 0.002137 457.44617 457.44617 488.0 0.002049 457.28961 457.28961 487.0 0.002053 457.13657 457.13657 474.0 0.002110 456.98715 456.98715 471.0 0.002123 456.84131 457.90182 485.0 0.002062 456.69901 457.89728 495.0 0.002020 456.56058 457.94815 471.0 0.002123 456.42581 458.09433 458.0 0.002183 456.29492 458.40829 487.0 0.002053 456.16785 459.01364 495.0 0.002020 456.04462 460.10895 489.0 0.002045 455.92542 461.99115 481.0 0.002079 455.81006 465.06815 472.0 0.002119 455.69888 469.84830 471.0 0.002123 455.59161 476.88702 480.0 0.002083 455.48846 486.68326 497.0 0.002012 455.38950 499.52405 510.0 0.001961 455.29462 515.30316 515.0 0.001942 455.20395 533.35968 515.0 0.001942 455.11758 552.39624 515.0 0.001942 455.03540 570.53900 512.0 0.001953 454.95758 585.57623 498.0 0.002008 454.88400 595.34674 486.0 0.002058 454.81485 598.22180 493.0 0.002028 454.75003 593.60394 502.0 0.001992 454.68954 582.21033 503.0 0.001988 454.63351 565.85596 493.0 0.002028 454.58200 546.86371 476.0 0.002101 454.53488 527.48737 477.0 0.002096 454.49231 509.53369 486.0 0.002058 454.45422 494.17819 491.0 0.002037 454.42068 481.94479 508.0 0.001969 454.39166 472.81146 493.0 0.002028 454.36731 466.38980 465.0 0.002151 454.34744 462.11584 469.0 0.002132 454.33218 459.40607 457.0 0.002188 454.32159 457.75436 468.0 0.002137 454.31555 456.77307 507.0 0.001972 454.31415 456.19348 509.0 0.001965 454.31741 455.84439 477.0 0.002096 454.32529 455.62436 464.0 0.002155 454.33789 454.33789 482.0 0.002075 454.35519 454.35519 464.0 0.002155 454.37711 454.37711 468.0 0.002137 454.40372 454.40372 487.0 0.002053 454.43503 454.43503 473.0 0.002114 454.47101 454.47101 461.0 0.002169 454.51172 454.51172 457.0 0.002188 454.55704 454.55704 463.0 0.002160 454.60715 454.60715 482.0 0.002075 454.66187 454.66187 489.0 0.002045 454.72134 454.72134 472.0 0.002119 454.78546 454.78546 452.0 0.002212 454.85434 454.85434 469.0 0.002132 454.92776 454.92776 478.0 0.002092 455.00598 455.00598 463.0 0.002160 455.08890 455.08890 452.0 0.002212 455.17639 455.17639 471.0 0.002123 455.26859 455.26859 467.0 0.002141 455.36542 455.36542 453.0 0.002208 455.46692 455.46692 490.0 0.002041 455.57297 455.57297 467.0 0.002141 455.68372 455.68372 439.0 0.002278 455.79907 455.79907 472.0 0.002119 455.91891 455.91891 488.0 0.002049 456.04349 456.04349 480.0 0.002083 456.17252 461.14438 481.0 0.002079 456.30618 461.71069 501.0 0.001996 456.44431 462.34216 493.0 0.002028 456.58698 463.05469 469.0 0.002132 456.73416 463.87451 474.0 0.002110 456.88586 464.84869 518.0 0.001931 457.04199 466.06561 505.0 0.001980 457.20251 467.69208 491.0 0.002037 457.36755 470.03571 526.0 0.001901 457.53690 473.63931 522.0 0.001916 457.71069 479.40988 509.0 0.001965 457.88879 488.76559 517.0 0.001934 458.07129 503.76315 548.0 0.001825 458.25806 527.13190 596.0 0.001678 458.44916 562.12177 628.0 0.001592 458.64453 612.07050 664.0 0.001506 458.84402 679.65033 751.0 0.001332 459.04788 765.85687 832.0 0.001202 459.25586 868.93427 919.0 0.001088 459.46802 983.54767 1015.0 0.000985 459.68423 1100.54321 1054.0 0.000949 459.90460 1225.29968 1090.0 0.000917 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0.001247 663.34833 766.01453 809.0 0.001236 663.48126 767.74866 811.0 0.001233 663.61420 769.68024 809.0 0.001236 663.74683 771.80170 825.0 0.001212 663.87927 774.10626 846.0 0.001182 664.01160 776.58728 808.0 0.001238 664.14337 779.23761 792.0 0.001263 664.27539 782.05157 816.0 0.001225 664.40692 785.02264 826.0 0.001211 664.53845 788.14557 862.0 0.001160 664.66998 791.41516 874.0 0.001144 664.80115 794.82666 831.0 0.001203 664.93219 798.37689 822.0 0.001217 665.06317 802.55353 842.0 0.001188 665.19415 806.37805 854.0 0.001171 665.32477 810.33362 845.0 0.001183 665.45538 814.41876 856.0 0.001168 665.58594 818.63263 858.0 0.001166 665.71643 821.99048 836.0 0.001196 665.84674 826.47241 856.0 0.001168 665.97699 831.07837 877.0 0.001140 666.10724 835.80573 867.0 0.001153 666.23737 840.65094 849.0 0.001178 666.36749 845.60968 863.0 0.001159 666.49750 850.67566 862.0 0.001160 666.62756 855.84161 827.0 0.001209 666.75745 861.09802 849.0 0.001178 666.88751 866.43396 857.0 0.001167 667.01715 871.83575 840.0 0.001190 667.14709 877.28906 860.0 0.001163 667.27686 882.77612 866.0 0.001155 667.40662 888.27795 874.0 0.001144 667.53644 893.77313 901.0 0.001110 667.66614 899.23816 886.0 0.001129 667.79572 905.24249 868.0 0.001152 667.92529 910.57593 873.0 0.001145 668.05499 915.79816 887.0 0.001127 668.18463 920.87836 910.0 0.001099 668.31409 925.78412 912.0 0.001096 668.44354 930.48303 901.0 0.001110 668.57306 934.94092 941.0 0.001063 668.70258 939.12292 941.0 0.001063 668.83197 942.99500 906.0 0.001104 668.96124 946.52197 929.0 0.001076 669.09058 949.67126 966.0 0.001035 669.21985 952.41028 980.0 0.001020 669.34912 954.70917 972.0 0.001029 669.47809 956.53986 964.0 0.001037 669.60706 957.87915 961.0 0.001041 669.73608 958.70642 972.0 0.001029 669.86505 959.00568 993.0 0.001007 669.99396 958.76599 974.0 0.001027 670.12262 957.98169 956.0 0.001046 670.25110 956.65259 980.0 0.001020 670.37976 954.78455 1008.0 0.000992 670.50800 952.38745 1017.0 0.000983 670.63611 949.47791 1009.0 0.000991 670.76440 946.07715 994.0 0.001006 670.89227 942.20917 967.0 0.001034 671.02002 937.90344 948.0 0.001055 671.14746 933.19135 961.0 0.001041 671.27496 928.10760 995.0 0.001005 671.40204 922.68762 980.0 0.001020 671.52893 916.96887 948.0 0.001055 671.65564 908.31396 965.0 0.001036 671.78223 902.15112 960.0 0.001042 671.90820 895.80121 950.0 0.001053 672.03418 889.30182 941.0 0.001063 672.15973 882.68829 902.0 0.001109 672.28497 875.99579 924.0 0.001082 672.40997 869.25739 946.0 0.001057 672.53448 862.50513 885.0 0.001130 672.65869 855.76941 853.0 0.001172 672.78253 849.07898 866.0 0.001155 672.90601 842.46033 881.0 0.001135 673.02869 835.93823 856.0 0.001168 673.15131 829.53668 826.0 0.001211 673.27338 823.27643 821.0 0.001218 673.39490 817.75269 823.0 0.001215 673.51587 811.83740 785.0 0.001274 673.63623 806.11584 766.0 0.001305 673.75616 800.60254 776.0 0.001289 673.87549 795.30853 767.0 0.001304 673.99408 790.24414 742.0 0.001348 674.11200 785.41785 727.0 0.001376 674.22937 780.83624 741.0 0.001350 674.34589 776.50385 769.0 0.001300 674.46185 772.42419 762.0 0.001312 674.57690 768.59894 730.0 0.001370 674.69128 765.02820 714.0 0.001401 674.80475 761.71082 703.0 0.001422 674.91730 758.64423 702.0 0.001425 675.02917 755.82507 710.0 0.001408 675.14014 753.24835 709.0 0.001410 675.24988 750.90778 713.0 0.001403 675.35876 748.79694 708.0 0.001412 675.46686 746.90851 690.0 0.001449 675.57361 745.23334 703.0 0.001422 675.67950 743.76331 700.0 0.001429 675.78406 742.48810 680.0 0.001471 675.88757 741.40631 701.0 0.001427 675.99005 740.49115 713.0 0.001403 676.09125 739.73987 711.0 0.001406 676.19122 739.14178 710.0 0.001408 676.28992 738.68555 700.0 0.001429 676.38721 738.35974 698.0 0.001433 676.48309 738.15363 709.0 0.001410 676.57770 738.05542 726.0 0.001377 676.67084 738.05463 740.0 0.001351 676.76245 738.13983 744.0 0.001344 676.85266 738.30042 737.0 0.001357 676.94110 738.52563 724.0 0.001381 677.02802 738.80566 710.0 0.001408 677.11340 738.70984 708.0 0.001412 677.19702 739.07532 716.0 0.001397 677.27905 739.46729 715.0 0.001399 677.35931 739.87701 721.0 0.001387 677.43774 740.29718 732.0 0.001366 677.51434 740.72040 730.0 0.001370 677.58899 741.14056 730.0 0.001370 677.66180 741.55231 717.0 0.001395 677.73260 741.95074 709.0 0.001410 677.80157 742.33240 750.0 0.001333 677.86841 742.69434 758.0 0.001319 677.93286 743.03461 742.0 0.001348 677.99567 743.35315 740.0 0.001351 678.05585 743.64856 710.0 0.001408 678.11401 743.92273 709.0 0.001410 678.16992 744.17719 749.0 0.001335 678.22363 744.41400 769.0 0.001300 678.27484 744.63635 738.0 0.001355 678.32361 744.84753 718.0 0.001393 678.37012 745.05182 740.0 0.001351 678.41418 745.25354 753.0 0.001328 678.45544 745.45685 755.0 0.001325 678.49432 745.66675 735.0 0.001361 678.53070 745.88818 710.0 0.001408 678.56427 746.12567 750.0 0.001333 678.59528 746.38440 781.0 0.001280 678.62347 746.66852 765.0 0.001307 678.64893 746.98248 743.0 0.001346 678.67151 747.33087 737.0 0.001357 678.69128 747.71716 752.0 0.001330 678.70819 748.14539 760.0 0.001316 678.72223 748.61853 728.0 0.001374 678.73309 749.13977 704.0 0.001420 678.74097 749.71130 721.0 0.001387 678.74597 750.33588 753.0 0.001328 678.74768 751.01465 743.0 0.001346 678.74652 752.26801 772.0 0.001295 678.74200 753.06433 801.0 0.001248 678.73444 753.49719 764.0 0.001309 678.72333 754.41382 783.0 0.001277 678.70935 755.38751 788.0 0.001269 678.69171 756.41669 766.0 0.001305 678.67090 757.50043 788.0 0.001269 678.64679 758.63672 777.0 0.001287 678.61908 759.82343 754.0 0.001326 678.58801 761.05774 763.0 0.001311 678.55359 762.33630 791.0 0.001264 678.51563 763.65558 784.0 0.001276 678.47418 765.01184 760.0 0.001316 678.42896 766.39941 764.0 0.001309 678.38043 767.81470 786.0 0.001272 678.32831 769.25220 778.0 0.001285 678.27252 770.70618 750.0 0.001333 678.21295 772.17102 746.0 0.001340 678.15002 773.64124 766.0 0.001305 678.08307 775.10999 784.0 0.001276 678.01263 776.57227 783.0 0.001277 677.93854 778.02155 776.0 0.001289 677.86066 779.45184 795.0 0.001258 677.77911 780.85785 782.0 0.001279 677.69391 782.23389 743.0 0.001346 677.60474 783.75128 760.0 0.001316 677.51196 785.05420 781.0 0.001280 677.41547 786.31348 787.0 0.001271 677.31512 787.52545 790.0 0.001266 677.21112 788.68671 799.0 0.001252 677.10327 789.79468 797.0 0.001255 676.99188 790.84760 798.0 0.001253 676.87653 791.84326 809.0 0.001236 676.75763 792.78076 796.0 0.001256 676.63489 793.65961 783.0 0.001277 676.50867 794.47906 787.0 0.001271 676.37854 795.23901 799.0 0.001252 676.24500 795.93958 802.0 0.001247 676.10773 796.58051 806.0 0.001241 675.96680 797.65930 805.0 0.001242 675.82233 798.18677 790.0 0.001266 675.67456 798.65540 790.0 0.001266 675.52301 799.06531 812.0 0.001232 675.36804 799.41663 807.0 0.001239 675.20984 799.70959 763.0 0.001311 675.04810 799.94293 809.0 0.001236 674.88324 800.11682 837.0 0.001195 674.71497 800.22992 806.0 0.001241 674.54352 800.28204 815.0 0.001227 674.36908 800.27209 820.0 0.001220 674.19141 800.19861 819.0 0.001221 674.01080 800.06061 829.0 0.001206 673.82745 799.85773 835.0 0.001198 673.64099 797.68420 793.0 0.001261 673.45197 797.37189 786.0 0.001272 673.26025 796.99133 820.0 0.001220 673.06592 796.54218 791.0 0.001264 672.86920 796.02484 812.0 0.001232 672.66992 795.43933 830.0 0.001205 672.46844 794.78693 793.0 0.001261 672.26501 794.06958 780.0 0.001282 672.05945 793.28906 777.0 0.001287 671.85205 792.44763 786.0 0.001272 671.64276 791.54889 806.0 0.001241 671.43201 790.59662 807.0 0.001239 671.21960 789.59521 798.0 0.001253 671.00592 788.54901 793.0 0.001261 670.79108 787.46350 793.0 0.001261 670.57507 786.34393 788.0 0.001269 670.35828 785.19611 798.0 0.001253 670.14093 784.02643 803.0 0.001245 669.92291 782.84058 781.0 0.001280 669.70471 781.64465 753.0 0.001328 669.48633 780.44476 768.0 0.001302 669.26794 779.24652 792.0 0.001263 669.04999 778.05652 794.0 0.001259 668.83246 776.87970 804.0 0.001244 668.61566 775.72131 782.0 0.001279 668.39984 774.58667 767.0 0.001304 668.18512 773.48004 781.0 0.001280 667.97192 772.40594 770.0 0.001299 667.76050 771.36841 771.0 0.001297 667.55084 770.37024 787.0 0.001271 667.34375 769.41528 791.0 0.001264 667.13898 768.50580 776.0 0.001289 666.93695 767.64374 765.0 0.001307 666.73822 766.83173 758.0 0.001319 666.54279 766.06989 754.0 0.001326 666.35126 765.36011 766.0 0.001305 666.16370 764.70227 781.0 0.001280 665.98047 764.09674 765.0 0.001307 665.80212 763.54340 733.0 0.001364 665.62885 763.04089 734.0 0.001362 665.46118 762.58862 733.0 0.001364 665.29932 762.18463 774.0 0.001292 665.14368 761.82709 801.0 0.001248 664.99487 761.51398 727.0 0.001376 664.85291 761.24194 738.0 0.001355 664.71869 761.00879 765.0 0.001307 664.59235 760.81061 756.0 0.001323 664.47437 760.64386 758.0 0.001319 664.36530 760.50488 753.0 0.001328 664.26581 760.38965 758.0 0.001319 664.17578 760.29309 767.0 0.001304 664.09637 760.21118 761.0 0.001314 664.02777 760.13922 758.0 0.001319 663.97064 760.07220 761.0 0.001314 663.92517 760.00531 755.0 0.001325 663.89233 759.93390 741.0 0.001350 663.87262 759.85321 749.0 0.001335 663.86646 759.75848 770.0 0.001299 663.87469 759.64526 763.0 0.001311 663.89758 759.50952 743.0 0.001346 663.93616 759.34717 772.0 0.001295 663.99072 759.15491 759.0 . . . 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 1 o 10.402 6.113 180.00 6.17325 3.66 2 2 0 o 6.000 7.881 0.00 3.78033 1.20 3 1 1 o 29.105 33.677 0.00 3.22388 8.51 2 2 2 o 344.841 351.951 0.00 3.08663 30.85 4 0 0 o 125.667 97.276 180.00 2.67310 6.37 3 3 1 o 46.034 49.655 180.00 2.45300 7.90 4 2 2 o 20.993 37.167 180.00 2.18257 2.88 3 3 3 o 231.023 236.559 180.00 2.05775 9.44 5 1 1 o 5.155 5.279 0.00 2.05775 0.63 4 4 0 o 1915.285 1827.070 0.00 1.89016 100.00 5 3 1 o 11.898 0.802 0.00 1.80734 2.29 4 4 2 o 0.682 0.024 180.00 1.78206 0.06 6 2 0 o 16.490 5.310 0.00 1.69061 1.40 5 3 3 o 39.966 38.796 0.00 1.63057 3.17 6 2 2 o 303.983 314.724 0.00 1.61194 23.64 4 4 4 o 2.338 11.370 180.00 1.54331 0.06 7 1 1 o 13.594 15.212 180.00 1.49723 0.92 5 5 1 o 76.235 85.311 180.00 1.49723 5.19 6 4 2 o 0.000 0.474 0.00 1.42883 0.00 7 3 1 o 115.334 124.724 0.00 1.39203 13.80 5 5 3 o 2.116 2.288 180.00 1.39203 0.13 8 0 0 o 1585.158 1437.616 0.00 1.33655 22.09 7 3 3 o 153.434 142.936 0.00 1.30628 8.22 6 4 4 o 0.002 0.002 180.00 1.29664 0.00 6 6 0 o 62.745 56.400 180.00 1.26011 1.58 8 2 2 o 145.580 130.858 0.00 1.26011 7.34 5 5 5 o 77.947 65.747 0.00 1.23465 1.27 7 5 1 o 7.231 6.099 0.00 1.23465 0.70 6 6 2 o 263.339 275.671 0.00 1.22650 12.70 8 4 0 o 0.502 0.658 180.00 1.19545 0.02 7 5 3 o 23.821 26.146 180.00 1.17364 2.14 9 1 1 o 21.404 23.494 180.00 1.17364 0.96 8 4 2 o 0.054 0.049 180.00 1.16663 0.00 6 6 4 o 19.161 14.666 0.00 1.13981 0.82 9 3 1 o 0.030 3.059 0.00 1.12087 0.00 8 4 4 o 943.233 909.847 0.00 1.09129 37.79 7 7 1 o 61.113 77.955 180.00 1.07463 2.39 9 3 3 o 15.197 19.386 180.00 1.07463 0.59 7 5 5 o 3.606 4.600 0.00 1.07463 0.14 10 2 0 o 58.541 43.134 180.00 1.04847 2.21 8 6 2 o 54.088 39.853 180.00 1.04847 4.08 7 7 3 o 300.146 276.631 180.00 1.03367 11.10 9 5 1 o 22.506 20.743 0.00 1.03367 1.66 10 2 2 o 219.781 246.004 0.00 1.02888 8.08 6 6 6 o 230.366 257.853 0.00 1.02888 2.82 9 5 3 o 9.677 10.899 0.00 0.99707 0.68 8 6 4 o 0.069 0.060 180.00 0.99276 0.00 10 4 2 o 17.887 10.878 0.00 0.97608 1.22 7 7 5 o 52.127 59.037 0.00 0.96410 1.75 11 1 1 o 10.160 11.507 0.00 0.96410 0.34 8 8 0 o 696.702 685.489 0.00 0.94508 11.44 9 5 5 o 121.679 131.812 180.00 0.93420 3.94 11 3 1 o 28.928 31.337 180.00 0.93420 1.87 9 7 1 o 2.452 2.656 180.00 0.93420 0.16 8 8 2 o 0.156 0.152 180.00 0.93065 0.01 10 4 4 o 0.032 0.031 180.00 0.93065 0.00 8 6 6 o 2.260 1.774 0.00 0.91686 0.07 10 6 0 o 135.341 106.260 0.00 0.91686 4.29 11 3 3 o 159.091 155.607 180.00 0.90692 4.98 9 7 3 o 36.278 35.484 0.00 0.90692 2.27 10 6 2 o 239.989 226.129 0.00 0.90367 14.96 8 8 4 o 48.700 47.550 0.00 0.89103 1.50 12 0 0 o 1.386 1.354 180.00 0.89103 0.01 7 7 7 o 166.416 151.226 0.00 0.88189 1.69 11 5 1 o 0.468 0.426 0.00 0.88189 0.03 10 6 4 o 67.032 64.284 180.00 0.86727 4.01 12 2 2 o 178.918 171.582 180.00 0.86727 5.35 11 5 3 o 13.336 15.298 0.00 0.85883 0.79 9 7 5 o 0.574 0.659 180.00 0.85883 0.03 12 4 0 o 695.261 737.926 0.00 0.84531 20.34 12 4 2 o 0.070 0.068 180.00 0.83494 0.00 8 8 6 o 0.051 0.050 180.00 0.83494 0.00 9 9 1 o 54.155 53.710 180.00 0.83749 1.57 10 8 2 o 3.690 3.210 0.00 0.82494 0.21 13 1 1 o 0.002 0.002 180.00 0.81767 0.00 11 7 1 o 81.413 81.061 0.00 0.81767 4.65 11 5 5 o 12.620 12.565 180.00 0.81767 0.36 9 9 3 o 0.292 0.291 180.00 0.81767 0.01 10 6 6 o 207.483 190.656 0.00 0.81529 5.92 12 4 4 o 21.324 16.622 0.00 0.80597 0.60 10 8 4 o 0.013 0.014 0.00 0.79696 0.00 13 3 1 o 5.337 5.480 180.00 0.79919 0.30 9 7 7 o 45.073 46.274 180.00 0.79919 1.27 11 7 3 o 82.619 84.819 0.00 0.79919 4.67 12 6 2 o 61.459 68.838 0.00 0.78825 3.45 9 9 5 o 34.277 33.654 0.00 0.78190 0.96 13 3 3 o 40.101 39.372 0.00 0.78190 1.12 8 8 8 o 226.793 263.269 0.00 0.77166 2.11 13 5 1 o 25.579 26.113 180.00 0.76570 1.43 11 7 5 o 15.591 15.917 180.00 0.76570 0.87 12 6 4 o 0.019 0.017 180.00 0.76374 0.00 10 10 0 o 262.834 196.212 180.00 0.75607 3.68 10 8 6 o 6.502 4.854 0.00 0.75607 0.36 14 2 0 o 47.058 35.130 0.00 0.75607 1.32 11 9 1 o 0.416 0.374 180.00 0.75046 0.02 13 5 3 o 0.558 0.502 0.00 0.75046 0.03 14 2 2 o 183.013 176.531 0.00 0.74862 5.13 10 10 2 o 180.870 174.466 0.00 0.74862 5.07 12 8 0 o 22.938 36.179 0.00 0.74138 0.65 11 9 3 o 10.937 14.879 180.00 0.73609 0.62 9 9 7 o 0.343 0.466 0.00 0.73609 0.01 12 8 2 o 0.192 0.220 180.00 0.73436 0.01 10 10 4 o 112.460 106.224 0.00 0.72752 3.20 12 6 6 o 16.014 15.126 180.00 0.72752 0.46 14 4 2 o 13.156 12.427 180.00 0.72752 0.75 13 7 1 o 9.547 10.196 0.00 0.72252 0.55 13 5 5 o 16.861 18.007 0.00 0.72252 0.48 11 7 7 o 186.477 199.145 180.00 0.72252 5.34 12 8 4 o 306.085 306.699 0.00 0.71442 17.75 14 4 4 o 0.049 0.047 0.00 0.70812 0.00 10 8 8 o 0.095 0.091 180.00 0.70812 0.00 15 1 1 o 0.000 0.000 180.00 0.70968 0.00 13 7 3 o 60.055 57.745 180.00 0.70968 3.51 11 9 5 o 5.022 4.829 0.00 0.70968 0.29 14 6 0 o 114.105 102.893 180.00 0.70199 3.40 14 6 2 o 159.193 154.650 0.00 0.69602 9.64 10 10 6 o 176.346 171.313 0.00 0.69602 5.34 15 3 1 o 21.163 20.244 0.00 0.69749 1.28 13 7 5 o 0.884 1.052 180.00 0.68592 0.06 9 9 9 o 85.105 101.260 180.00 0.68592 0.89 11 11 1 o 12.929 15.384 180.00 0.68592 0.41 15 3 3 o 29.926 35.606 0.00 0.68592 0.94 12 8 6 o 0.068 0.075 180.00 0.68451 0.00 12 10 2 o 17.176 16.937 180.00 0.67897 1.11 14 6 4 o 47.866 47.201 0.00 0.67897 3.10 11 9 7 o 17.007 16.563 0.00 0.67490 1.13 13 9 1 o 1.697 1.653 0.00 0.67490 0.11 11 11 3 o 117.639 114.571 180.00 0.67490 3.90 15 5 1 o 8.745 8.517 180.00 0.67490 0.58