#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:24:49 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1247 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000036.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_4000036 loop_ _publ_author_name 'Ngala, J. Katana' 'Alia, Shaun' 'Dobley, Arthur' 'Crisostomo, Vincent Mark B.' 'Suib, Steven L.' _publ_section_title ; Characterization and Electrocatalytic Behavior of Layered Li2MnO3and Its Acid-Treated Form ; _journal_issue 2 _journal_name_full 'Chemistry of Materials' _journal_page_first 229 _journal_page_last 234 _journal_paper_doi 10.1021/cm0616937 _journal_volume 19 _journal_year 2007 _chemical_formula_sum 'Li0.11 Mn0.34 O' _chemical_formula_weight 35.29 _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _audit_creation_date 2006-10-28T18:56 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2006-10-28T18:56 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 109.196(16) _cell_angle_gamma 90.0 _cell_formula_units_Z 12 _cell_length_a 5.0512(12) _cell_length_b 8.7065(18) _cell_length_c 4.9045(9) _cell_volume 203.70(8) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_probe x-ray _exptl_absorpt_correction_T_max 0.88647 _exptl_absorpt_correction_T_min 0.51506 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 3 Surface roughness abs. correction (Suortti) Terms = 0.32975 0.34355 Correction is not refined. ; _pd_block_id 2006-10-28T18:56|LI2MN_22M_3|Katana_Ngala|Scintag_XDS2000 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 70.0 _pd_meas_2theta_range_min 10.0 _pd_meas_number_of_points 3001 _pd_phase_name 'from C:/Documents and Settings/John Ngala/My Documents/Refinement/' _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 70.0 _pd_proc_2theta_range_min 10.0 _pd_proc_info_datetime 2006-10-28T18:56:41 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 127.152 2: -86.6443 3: 44.2547 4: -11.3998 5: -9.89408 6: 7.47054 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.98572 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.97865, Max= 1.04410 ; _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) = -0.957 #3(GW) = -81.492 #4(LX) = 0.000 #5(LY) = 84.944 #6(trns) = 0.000 #7(asym) = -0.9715 #8(shft) = -14.8451 #9(GP) = 0.000 #10(stec)= 66.46 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.209 #14(L22) = 0.131 #15(L33) = 0.000 #16(L12) = 0.375 #17(L13) = 0.081 #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 0.1095 _pd_proc_ls_prof_wR_expected 0.0688 _pd_proc_ls_prof_wR_factor 0.1361 _pd_proc_number_of_points 3001 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.98 _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.12214 _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.02 _reflns_d_resolution_high 1.355 _reflns_d_resolution_low 4.632 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 6 _reflns_limit_k_min 0 _reflns_limit_l_max 3 _reflns_limit_l_min -3 _reflns_number_total 102 _cod_data_source_file cm0616937si20061028_081518.cif _cod_data_source_block LI2MN_22M_3_publ _cod_original_cell_volume 203.70(6) _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 4000036 _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 -x,+y,-z -1 -x,-y,-z -2 +x,-y,+z 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,-z -101 -x+1/2,-y+1/2,-z -102 +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_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Mn Mn1 0.0 0.17544 0.0 0.62825 Uiso 0.025 4 Li Li1 0.0 0.5 0.0 0.638 Uiso 0.025 2 O O1 0.11446 0.0 -0.19859 1.0 Uiso 0.025 4 O O2 0.15538 0.33593 -0.23031 1.0 Uiso 0.025 8 Mn Mn2 0.0 0.5 0.0 0.362 Uiso 0.025 2 Mn Mn3 0.0 0.75343 0.5 0.20361 Uiso 0.025 4 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 Mn 4.051 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410 83.7543 1.08960 International_Tables_Vol_C Li 1.276 0.000 0.000 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530 168.261 0.03770 International_Tables_Vol_C O 12.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540600 1.000 CuK\a~1~ 1 1.544400 0.500 CuK\a~2~ 2 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 Li1 Mn1 O1 139.911(7) 1_555 . 1_555 N Li1 Mn1 O1 139.911(7) 1_555 . 2_555 N Li1 Mn1 O2 48.389(7) 1_555 . 1_555 N Li1 Mn1 O2 48.389(7) 1_555 . 2_555 N Li1 Mn1 O2 93.2657(11) 1_555 . -101_555 N Li1 Mn1 O2 93.2657(11) 1_555 . -102_455 N Li1 Mn1 Mn3 75.827(4) 1_555 . -1_565 N Li1 Mn1 Mn3 75.827(4) 1_555 . -1_566 N O1 Mn1 O1 80.178(15) 1_555 . 2_555 N O1 Mn1 O2 91.560(15) 1_555 . 1_555 N O1 Mn1 O2 171.4457(5) 1_555 . 2_555 N O1 Mn1 O2 83.379(11) 1_555 . -101_555 N O1 Mn1 O2 91.613(11) 1_555 . -102_455 N O1 Mn1 Mn3 67.793(11) 1_555 . -1_565 N O1 Mn1 Mn3 138.816(5) 1_555 . -1_566 N O1 Mn1 O2 171.4457(5) 2_555 . 1_555 N O1 Mn1 O2 91.560(15) 2_555 . 2_555 N O1 Mn1 O2 91.613(11) 2_555 . -101_555 N O1 Mn1 O2 83.379(11) 2_555 . -102_455 N O1 Mn1 Mn3 138.816(5) 2_555 . -1_565 N O1 Mn1 Mn3 67.793(11) 2_555 . -1_566 N O2 Mn1 O2 96.777(15) 1_555 . 2_555 N O2 Mn1 O2 85.187(13) 1_555 . -101_555 N O2 Mn1 O2 99.181(13) 1_555 . -102_455 N O2 Mn1 Mn3 36.678(6) 1_555 . -1_565 N O2 Mn1 Mn3 118.477(11) 1_555 . -1_566 N O2 Mn1 O2 99.181(13) 2_555 . -101_555 N O2 Mn1 O2 85.187(13) 2_555 . -102_455 N O2 Mn1 Mn3 118.477(11) 2_555 . -1_565 N O2 Mn1 Mn3 36.678(6) 2_555 . -1_566 N O2 Mn1 O2 173.4685(21) -101_555 . -102_455 N O2 Mn1 Mn3 108.946(16) -101_555 . -1_565 N O2 Mn1 Mn3 72.736(16) -101_555 . -1_566 N O2 Mn1 Mn3 72.736(16) -102_455 . -1_565 N O2 Mn1 Mn3 108.946(16) -102_455 . -1_566 N Mn3 Mn1 Mn3 151.654(7) -1_565 . -1_566 N Mn1 Li1 Mn1 180.0 1_555 . -1_565 N Mn1 Li1 O1 90.0 1_555 . 101_455 N Mn1 Li1 O1 90.0 1_555 . 102_555 N Mn1 Li1 O2 47.760(7) 1_555 . 1_555 N Mn1 Li1 O2 47.760(7) 1_555 . 2_555 N Mn1 Li1 O2 132.240(7) 1_555 . -1_565 N Mn1 Li1 O2 132.240(7) 1_555 . -2_565 N Mn1 Li1 O1 90.0 -1_565 . 101_455 N Mn1 Li1 O1 90.0 -1_565 . 102_555 N Mn1 Li1 O2 132.240(7) -1_565 . 1_555 N Mn1 Li1 O2 132.240(7) -1_565 . 2_555 N Mn1 Li1 O2 47.760(7) -1_565 . -1_565 N Mn1 Li1 O2 47.760(7) -1_565 . -2_565 N O1 Li1 O1 180.0 101_455 . 102_555 N O1 Li1 O2 103.099(12) 101_455 . 1_555 N O1 Li1 O2 76.901(12) 101_455 . 2_555 N O1 Li1 O2 76.901(12) 101_455 . -1_565 N O1 Li1 O2 103.099(12) 101_455 . -2_565 N O1 Li1 O2 76.901(12) 102_555 . 1_555 N O1 Li1 O2 103.099(12) 102_555 . 2_555 N O1 Li1 O2 103.099(12) 102_555 . -1_565 N O1 Li1 O2 76.901(12) 102_555 . -2_565 N O2 Li1 O2 95.521(15) 1_555 . 2_555 N O2 Li1 O2 179.9802 1_555 . -1_565 N O2 Li1 O2 84.479(15) 1_555 . -2_565 N O2 Li1 O2 84.479(15) 2_555 . -1_565 N O2 Li1 O2 179.9802 2_555 . -2_565 N O2 Li1 O2 95.521(15) -1_565 . -2_565 N Mn1 O1 Mn1 99.822(15) 1_555 . -1_555 N Mn1 O1 Li1 99.497(11) 1_555 . 101_545 N Mn1 O1 Mn2 99.497(11) 1_555 . 101_545 N Mn1 O1 Li1 99.497(11) -1_555 . 101_545 N Mn1 O1 Mn2 99.497(11) -1_555 . 101_545 N Li1 O1 Mn2 0.0 101_545 . 101_545 N Mn1 O2 Mn1 94.813(13) 1_555 . -101_445 N Mn1 O2 Li1 83.851(15) 1_555 . 1_555 N Mn1 O2 Mn2 83.851(15) 1_555 . 1_555 N Mn1 O2 Mn3 87.134(14) 1_555 . -1_565 N Mn1 O2 Li1 99.139(13) -101_445 . 1_555 N Mn1 O2 Mn2 99.139(13) -101_555 . 1_555 N Mn1 O2 Mn3 131.267(11) -101_555 . -1_565 N Li1 O2 Mn2 0.0 1_555 . 1_555 N Li1 O2 Mn3 129.379(12) 1_555 . -1_565 N Mn2 O2 Mn3 129.379(12) 1_555 . -1_565 N O1 Mn2 O1 180.0 101_455 . 102_555 N O1 Mn2 O2 103.099(12) 101_455 . 1_555 N O1 Mn2 O2 76.901(12) 101_455 . 2_555 N O1 Mn2 O2 76.901(12) 101_455 . -1_565 N O1 Mn2 O2 103.099(12) 101_455 . -2_565 N O1 Mn2 O2 76.901(12) 102_555 . 1_555 N O1 Mn2 O2 103.099(12) 102_555 . 2_555 N O1 Mn2 O2 103.099(12) 102_555 . -1_565 N O1 Mn2 O2 76.901(12) 102_555 . -2_565 N O2 Mn2 O2 95.521(15) 1_555 . 2_555 N O2 Mn2 O2 179.9802 1_555 . -1_565 N O2 Mn2 O2 84.479(15) 1_555 . -2_565 N O2 Mn2 O2 84.479(15) 2_555 . -1_565 N O2 Mn2 O2 179.9802 2_555 . -2_565 N O2 Mn2 O2 95.521(15) -1_565 . -2_565 N Mn1 Mn3 Mn1 151.654(7) -1_565 . -1_566 N Mn1 Mn3 O2 56.188(12) -1_565 . -1_565 N Mn1 Mn3 O2 143.933(8) -1_565 . -2_566 N Mn1 Mn3 Mn3 108.935(15) -1_565 . -101_466 N Mn1 Mn3 Mn3 71.764(15) -1_565 . -101_566 N Mn1 Mn3 O2 143.933(8) -1_566 . -1_565 N Mn1 Mn3 O2 56.188(12) -1_566 . -2_566 N Mn1 Mn3 Mn3 71.764(15) -1_566 . -101_466 N Mn1 Mn3 Mn3 108.935(15) -1_566 . -101_566 N O2 Mn3 O2 118.095(15) -1_565 . -2_566 N O2 Mn3 Mn3 75.912(14) -1_565 . -101_466 N O2 Mn3 Mn3 102.657(14) -1_565 . -101_566 N O2 Mn3 Mn3 102.657(14) -2_566 . -101_466 N O2 Mn3 Mn3 75.912(14) -2_566 . -101_566 N Mn3 Mn3 Mn3 177.2927(8) -101_466 . -101_566 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 Mn1 Mn1 2.8397(5) . -101_345 N Mn1 Mn1 2.8397(5) . -101_445 N Mn1 Li1 2.8258(6) . 1_555 N Mn1 Li1 2.9516(5) . 101_445 N Mn1 Li1 2.9516(5) . 101_545 N Mn1 O1 1.99662(27) . 1_555 N Mn1 O1 1.99662(27) . 2_555 N Mn1 O2 2.10412(27) . 1_555 N Mn1 O2 2.10412(27) . 2_555 N Mn1 O2 1.7386(4) . -101_445 N Mn1 O2 1.7386(4) . -102_345 N Mn1 Mn2 2.8258(6) . 1_555 N Mn1 Mn2 2.9516(5) . 101_445 N Mn1 Mn2 2.9516(5) . 101_545 N Mn1 Mn3 2.5293(4) . -1_565 N Mn1 Mn3 2.5293(4) . -1_566 N Mn1 Mn3 2.9632(7) . 101_444 N Mn1 Mn3 2.9632(7) . 101_545 N Li1 Mn1 2.8258(6) . 1_555 N Li1 Mn1 2.8258(6) . -1_565 N Li1 Mn1 2.9516(5) . 101_455 N Li1 Mn1 2.9516(5) . 101_555 N Li1 Mn1 2.9516(5) . -101_345 N Li1 Mn1 2.9516(5) . -101_445 N Li1 O1 1.8692(5) . 101_455 N Li1 O1 1.8692(5) . 102_555 N Li1 O2 2.12495(28) . 1_555 N Li1 O2 2.12495(28) . 2_555 N Li1 O2 2.12495(28) . -1_565 N Li1 O2 2.12495(28) . -2_565 N O1 Mn1 1.99662(27) . 1_555 N O1 Mn1 1.99662(27) . -1_555 N O1 Li1 1.8692(5) . 101_545 N O1 Mn2 1.8692(5) . 101_545 N O1 Mn3 2.5625(4) . 1_544 N O1 Mn3 2.5625(4) . -1_565 N O2 Mn1 2.10412(27) . 1_555 N O2 Mn1 1.7386(4) . -101_445 N O2 Li1 2.12495(28) . 1_555 N O2 Mn2 2.12495(28) . 1_555 N O2 Mn3 1.51266(26) . -1_565 N Mn2 Mn1 2.8258(6) . 1_555 N Mn2 Mn1 2.8258(6) . -1_565 N Mn2 Mn1 2.9516(5) . 101_455 N Mn2 Mn1 2.9516(5) . 101_555 N Mn2 Mn1 2.9516(5) . -101_345 N Mn2 Mn1 2.9516(5) . -101_445 N Mn2 O1 1.8692(5) . 101_455 N Mn2 O1 1.8692(5) . 102_555 N Mn2 O2 2.12495(28) . 1_555 N Mn2 O2 2.12495(28) . 2_555 N Mn2 O2 2.12495(28) . -1_565 N Mn2 O2 2.12495(28) . -2_565 N Mn3 Mn1 2.5293(4) . -1_565 N Mn3 Mn1 2.5293(4) . -1_566 N Mn3 Mn1 2.9632(7) . 101_455 N Mn3 Mn1 2.9632(7) . 101_556 N Mn3 O1 2.5625(4) . 1_566 N Mn3 O1 2.5625(4) . 2_565 N Mn3 O2 1.51266(26) . -1_565 N Mn3 O2 1.51266(26) . -2_566 N Mn3 Mn3 2.5263(6) . -101_356 N Mn3 Mn3 2.5263(6) . -101_456 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 451.0 0.0 210.31895 . 464.0 0.0 210.69101 . 449.0 0.0 211.06097 . 415.0 0.0 211.42905 . 436.0 0.0 211.79507 . 469.0 0.0 212.15919 . 445.0 0.0 212.52133 . 453.0 0.0 212.88152 . 450.0 0.0 213.23973 . 464.0 0.0 213.59596 . 436.0 0.0 213.95029 . 460.0 0.0 214.30264 . 438.0 0.0 214.65309 . 448.0 0.0 215.00160 . 455.0 0.0 215.34814 . 448.0 0.0 215.69278 . 443.0 0.0 216.03552 . 443.0 0.0 216.37637 . 436.0 0.0 216.71526 . 427.0 0.0 217.05222 . 437.0 0.0 217.38733 . 412.0 0.0 217.72054 . 420.0 0.0 218.05180 . 400.0 0.0 218.38121 . 434.0 0.0 218.70871 . 390.0 0.0 219.03433 . 429.0 0.0 219.35809 . 459.0 0.0 219.67996 . 436.0 0.0 219.99998 . 443.0 0.0 220.31816 . 449.0 0.0 220.63446 . 449.0 0.0 220.94891 . 429.0 0.0 221.26151 . 432.0 0.0 221.57217 . 419.0 0.0 221.88107 . 423.0 0.0 222.18816 . 410.0 0.0 222.49336 . 426.0 0.0 222.79675 . 439.0 0.0 223.09834 . 440.0 0.0 223.39809 . 391.0 0.0 223.69603 . 410.0 0.0 223.99210 . 390.0 0.0 224.28641 . 413.0 0.0 224.57889 . 442.0 0.0 224.86960 . 397.0 0.0 225.15851 . 432.0 0.0 225.44560 . 440.0 0.0 225.73094 . 403.0 0.0 226.01448 . 400.0 0.0 226.29623 . 390.0 0.0 226.57620 . 447.0 0.0 226.85443 . 408.0 0.0 227.13086 . 423.0 0.0 227.40559 . 383.0 0.0 227.67848 . 389.0 0.0 227.94968 . 371.0 0.0 228.21907 . 389.0 0.0 228.48677 . 416.0 0.0 228.75273 . 372.0 0.0 229.01689 . 407.0 0.0 229.27933 . 393.0 0.0 229.54007 . 375.0 0.0 229.79904 . 373.0 0.0 230.05638 . 395.0 0.0 230.31189 . 360.0 0.0 230.56578 . 374.0 0.0 230.81790 . 412.0 0.0 231.06836 . 367.0 0.0 231.31711 . 373.0 0.0 231.56413 . 364.0 0.0 231.80949 . 377.0 0.0 232.05316 . 368.0 0.0 232.29514 . 424.0 0.0 232.53543 . 412.0 0.0 232.77406 . 391.0 0.0 233.01103 . 387.0 0.0 233.24631 . 361.0 0.0 233.47993 . 370.0 0.0 233.71187 . 364.0 0.0 233.94215 . 380.0 0.0 234.17081 . 393.0 0.0 234.39783 . 386.0 0.0 234.62317 . 352.0 0.0 234.84689 . 398.0 0.0 235.06894 . 398.0 0.0 235.28943 . 339.0 0.0 235.50827 . 369.0 0.0 235.72543 . 361.0 0.0 235.94104 . 337.0 0.0 236.15497 . 360.0 0.0 236.36729 . 363.0 0.0 236.57808 . 359.0 0.0 236.78719 . 342.0 0.0 236.99474 . 369.0 0.0 237.20068 . 359.0 0.0 237.40503 . 354.0 0.0 237.60777 . 368.0 0.0 237.80894 . 373.0 0.0 238.00851 . 365.0 0.0 238.20659 . 383.0 0.0 238.40300 . 351.0 0.0 238.59792 . 337.0 0.0 238.79120 . 391.0 0.0 238.98297 . 362.0 0.0 239.17313 . 360.0 0.0 239.36182 . 377.0 0.0 239.54890 . 331.0 0.0 239.73447 . 374.0 0.0 239.91846 . 368.0 0.0 240.10091 . 335.0 0.0 240.28186 . 338.0 0.0 240.46129 . 365.0 0.0 240.63914 . 330.0 0.0 240.81552 . 363.0 0.0 240.99037 . 351.0 0.0 241.16371 . 354.0 0.0 241.33553 . 372.0 0.0 241.50583 . 404.0 0.0 241.67462 . 385.0 0.0 241.84195 . 391.0 0.0 242.00778 . 384.0 0.0 242.17207 . 366.0 0.0 242.33493 . 360.0 0.0 242.49628 . 371.0 0.0 242.65619 . 331.0 0.0 242.81456 . 383.0 0.0 242.97150 . 340.0 0.0 243.12694 . 376.0 0.0 243.28093 . 305.0 0.0 243.43346 . 331.0 0.0 243.58453 . 347.0 0.0 243.73416 . 329.0 0.0 243.88237 . 376.0 0.0 244.02908 . 321.0 0.0 244.17438 . 317.0 0.0 244.31821 . 347.0 0.0 244.46065 . 337.0 0.0 244.60158 . 317.0 0.0 244.74117 . 322.0 0.0 244.87929 . 321.0 0.0 245.01599 . 360.0 0.0 245.15128 . 332.0 0.0 245.28519 . 329.0 0.0 245.41766 . 337.0 0.0 245.54875 . 303.0 0.0 245.67838 . 312.0 0.0 245.80670 . 313.0 0.0 245.93353 . 318.0 0.0 246.05904 . 323.0 0.0 246.18315 . 339.0 0.0 246.30591 . 333.0 0.0 246.42725 . 356.0 0.0 246.54716 . 327.0 0.0 246.66579 . 337.0 0.0 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223.27132 191.0 0.00524 71.79726 225.84781 195.0 0.00513 71.77779 228.21954 208.0 0.00481 71.75847 230.37462 174.0 0.00575 71.73927 232.30539 189.0 0.00529 71.72021 234.00830 173.0 0.00578 71.70129 235.48390 216.0 0.00463 71.68250 236.73683 177.0 0.00565 71.66385 237.77512 213.0 0.00469 71.64534 238.61002 192.0 0.00521 71.62698 239.25531 198.0 0.00505 71.60875 239.72665 201.0 0.00498 71.59068 240.04079 192.0 0.00521 71.57273 240.21474 198.0 0.00505 71.55494 240.26534 214.0 0.00467 71.53729 240.20808 185.0 0.00541 71.51981 240.05670 203.0 0.00493 71.50246 239.82231 211.0 0.00474 71.48525 239.51291 215.0 0.00465 71.46822 239.13287 208.0 0.00481 71.45132 238.68274 196.0 0.00510 71.43459 238.15910 192.0 0.00521 71.41800 237.55479 224.0 0.00446 71.40158 236.85921 211.0 0.00474 71.38531 236.05899 204.0 0.00490 71.36919 235.13879 205.0 0.00488 71.35325 234.08229 204.0 0.00490 71.33746 232.87315 215.0 0.00465 71.32184 231.49637 195.0 0.00513 71.30637 229.93881 202.0 0.00495 71.29109 228.19034 191.0 0.00524 71.27596 226.24416 194.0 0.00515 71.26099 224.09750 220.0 0.00455 71.24620 221.75142 192.0 0.00521 71.23158 219.21091 197.0 0.00508 71.21712 216.48428 187.0 0.00535 71.20284 213.58357 192.0 0.00521 71.18874 210.52307 203.0 0.00493 71.17481 207.33160 173.0 0.00578 71.16106 204.00436 182.0 0.00549 71.14748 200.57330 200.0 0.00500 71.13407 197.05959 183.0 0.00546 71.12086 193.48494 192.0 0.00521 71.10781 189.87111 182.0 0.00549 71.09497 186.23958 176.0 0.00568 71.08230 182.61086 172.0 0.00581 71.06980 179.00449 155.0 0.00645 71.05750 175.43834 160.0 0.00625 71.04539 171.92874 167.0 0.00599 71.03346 168.49577 186.0 0.00538 71.02174 165.14006 173.0 0.00578 71.01019 161.87758 183.0 0.00546 70.99884 158.71663 160.0 0.00625 70.98769 155.66356 167.0 0.00599 70.97672 152.72282 172.0 0.00581 70.96597 149.89746 148.0 0.00676 70.95540 147.18887 145.0 0.00690 70.94504 144.59734 152.0 0.00658 70.93486 142.12189 139.0 0.00719 70.92490 139.76076 144.0 0.00694 70.91514 137.51132 126.0 0.00794 70.90558 135.37025 141.0 0.00709 70.89623 133.33386 147.0 0.00680 70.88708 131.39790 140.0 0.00714 70.87815 129.55779 162.0 0.00617 70.86943 127.80882 128.0 0.00781 70.86092 126.14606 144.0 0.00694 70.85261 124.56448 137.0 0.00730 70.84452 123.05899 151.0 0.00662 70.83666 121.62466 129.0 0.00775 70.82900 120.25656 121.0 0.00826 70.82157 118.94979 152.0 0.00658 70.81435 117.69981 123.0 0.00813 70.80735 116.50223 155.0 0.00645 70.80058 115.35284 157.0 0.00637 70.79402 114.24777 144.0 0.00694 70.78770 113.18349 119.0 0.00840 70.78159 112.15672 138.0 0.00725 70.77573 111.16449 135.0 0.00741 70.77007 110.20419 113.0 0.00885 70.76467 109.27361 121.0 0.00826 70.75948 108.37067 106.0 0.00943 70.75454 107.49371 125.0 0.00800 70.74982 106.64131 119.0 0.00840 70.74535 105.81222 121.0 0.00826 70.74110 105.00556 116.0 0.00862 70.73710 104.22051 109.0 0.00917 70.73333 103.45647 120.0 0.00833 70.72982 102.71301 101.0 0.00990 70.72654 101.98981 124.0 0.00806 70.72352 101.28658 118.0 0.00847 70.72073 100.60306 108.0 0.00926 70.71817 99.93919 87.0 0.01149 70.71588 99.29478 103.0 0.00971 70.71385 98.66971 104.0 0.00962 70.71205 98.06380 91.0 0.01099 70.71053 97.47689 96.0 0.01042 70.70924 96.90869 94.0 0.01064 70.70821 96.35891 106.0 0.00943 70.70744 95.82722 105.0 0.00952 70.70694 95.31319 102.0 0.00980 70.70668 94.81635 86.0 0.01163 70.70670 94.33612 94.0 0.01064 70.70697 93.87189 88.0 0.01136 70.70751 93.42299 85.0 0.01176 70.70833 93.02294 87.0 0.01149 70.70939 92.60272 82.0 0.01220 70.71074 92.19556 87.0 0.01149 70.71236 91.80071 98.0 0.01020 70.71423 91.41733 69.0 0.01449 70.71639 91.04457 84.0 0.01190 70.71883 90.68176 99.0 0.01010 70.72154 90.32806 89.0 0.01124 70.72453 89.98289 71.0 0.01408 70.72780 89.64555 73.0 0.01370 70.73135 89.31556 96.0 0.01042 70.73518 89.00945 87.0 0.01149 70.73930 88.69283 88.0 0.01136 70.74370 88.38228 75.0 0.01333 70.74839 88.07761 97.0 0.01031 70.75337 87.77855 71.0 0.01408 70.75863 87.48502 78.0 0.01282 70.76420 87.19695 65.0 0.01538 70.77005 86.91431 81.0 0.01235 70.77619 86.63710 71.0 0.01408 70.78264 86.36539 72.0 0.01389 70.78938 86.09926 76.0 0.01316 70.79642 85.83885 74.0 0.01351 70.80376 85.58421 68.0 0.01471 70.81142 85.33555 75.0 0.01333 70.81937 85.09290 71.0 0.01408 70.82762 84.85635 58.0 0.01724 70.83618 84.62621 63.0 0.01587 70.84505 84.40243 84.0 0.01190 70.85423 84.18510 74.0 0.01351 70.86373 83.97434 59.0 0.01695 70.87354 83.77010 98.0 0.01020 70.88366 83.56048 66.0 0.01515 70.89410 83.36958 73.0 0.01370 70.90485 83.18526 77.0 0.01299 70.91594 83.00753 51.0 0.01961 70.92734 82.83637 82.0 0.01220 70.93906 82.67168 69.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 0 1 o 284.456 128.151 0.00 4.18355 8.61 1 1 0 2 o 291.302 128.151 0.00 4.18355 4.39 0 2 0 1 o 1130.533 884.372 180.00 4.35327 17.86 0 2 0 2 o 1173.920 884.372 180.00 4.35327 9.25 0 0 1 1 o 5189.335 5076.304 0.00 4.63188 97.33 0 0 1 2 o 5198.781 5076.304 0.00 4.63188 48.56 1 1 -1 1 o 274.263 245.624 0.00 3.67645 6.79 1 1 -1 2 o 258.446 245.624 0.00 3.67645 3.18 0 2 1 1 o -0.249 65.527 0.00 3.17215 0.00 0 2 1 2 o -0.249 65.527 0.00 3.17215 0.00 1 1 1 1 o 0.515 15.276 0.00 2.73682 0.00 1 1 1 2 o 0.515 15.276 0.00 2.73682 0.00 1 3 0 1 o 357.306 414.370 180.00 2.47939 4.35 1 3 0 2 o 369.250 414.370 180.00 2.47939 2.24 1 3 -1 1 o 8908.170 8686.268 180.00 2.36017 100.00 1 3 -1 2 o 8856.210 8686.268 180.00 2.36017 49.48 2 0 -1 1 o 205.145 197.056 180.00 2.47792 1.81 2 0 -1 2 o 213.221 197.056 180.00 2.47792 0.92 2 0 0 1 o 3642.680 3501.213 0.00 2.38517 20.41 2 0 0 2 o 3655.997 3501.213 0.00 2.38517 10.20 1 1 -2 1 o 0.499 0.534 0.00 2.33092 0.02 1 1 -2 2 o 0.489 0.534 0.00 2.33092 0.01 0 0 2 1 o 268.835 281.981 0.00 2.31594 1.71 0 0 2 2 o 270.195 281.981 0.00 2.31594 0.86 2 2 -1 1 o 16.307 8.731 0.00 2.15350 0.15 2 2 -1 2 o 16.491 8.731 0.00 2.15350 0.08 0 4 0 1 o 265.091 159.582 0.00 2.17664 1.26 0 4 0 2 o 273.667 159.582 0.00 2.17664 0.65 2 2 0 1 o 280.764 210.497 180.00 2.09177 2.47 2 2 0 2 o 275.456 210.497 180.00 2.09177 1.20 1 3 1 1 o 39.119 24.921 180.00 2.04532 0.71 1 3 1 2 o 38.926 24.921 180.00 2.04532 0.35 0 2 2 1 o 512.094 430.082 180.00 2.04461 4.50 0 2 2 2 o 512.125 430.082 180.00 2.04461 2.24 2 0 -2 1 o 3834.833 3268.765 0.00 2.02789 16.10 2 0 -2 2 o 3793.299 3268.765 0.00 2.02789 7.92 0 4 1 1 o 88.991 62.158 180.00 1.96996 0.70 0 4 1 2 o 88.899 62.158 180.00 1.96996 0.35 1 3 -2 1 o 7051.371 7751.431 180.00 1.85827 50.79 1 3 -2 2 o 7017.307 7751.431 180.00 1.85827 25.15 2 0 1 1 o 6296.129 6532.991 0.00 1.88341 23.44 2 0 1 2 o 6206.586 6532.991 0.00 1.88341 11.50 2 2 -2 1 o 1063.580 1143.799 180.00 1.83822 7.38 2 2 -2 2 o 1074.869 1143.799 180.00 1.83822 3.71 1 1 2 1 o 42.180 43.669 0.00 1.81637 0.29 1 1 2 2 o 42.235 43.669 0.00 1.81637 0.15 2 2 1 1 o 0.793 21.048 0.00 1.72857 0.01 2 2 1 2 o -0.064 21.048 0.00 1.72857 0.00 1 5 0 1 o 388.376 296.053 0.00 1.63574 2.08 2 4 -1 1 o 62.006 48.192 180.00 1.63532 0.33 1 5 0 2 o 375.268 296.053 0.00 1.63574 1.00 2 4 -1 2 o 60.080 48.192 180.00 1.63532 0.16 2 4 0 1 o 330.198 350.855 0.00 1.60779 1.71 2 4 0 2 o 317.643 350.855 0.00 1.60779 0.82 3 1 -1 1 o 31.257 24.210 180.00 1.65292 0.19 1 1 -3 1 o 49.867 54.598 180.00 1.60676 0.31 3 1 -1 2 o 34.785 24.210 180.00 1.65292 0.11 1 1 -3 2 o 47.826 54.598 180.00 1.60676 0.15 1 5 -1 1 o 181.632 206.919 0.00 1.60007 0.92 1 5 -1 2 o 179.833 206.919 0.00 1.60007 0.45 0 4 2 1 o 201.796 225.692 0.00 1.58608 1.04 0 4 2 2 o 207.258 225.692 0.00 1.58608 0.53 1 3 2 1 o 2753.675 2820.970 180.00 1.56434 13.85 1 3 2 2 o 2797.389 2820.970 180.00 1.56434 7.00 3 1 0 1 o 86.694 89.533 0.00 1.56424 0.43 3 1 0 2 o 88.002 89.533 0.00 1.56424 0.22 0 0 3 1 o 174.043 147.575 0.00 1.54396 0.45 0 0 3 2 o 185.849 147.575 0.00 1.54396 0.24 2 0 -3 1 o 4139.606 3806.943 0.00 1.54913 10.37 3 1 -2 1 o 76.507 70.240 180.00 1.54939 0.41 2 0 -3 2 o 4388.104 3806.943 0.00 1.54913 5.47 3 1 -2 2 o 81.595 70.240 180.00 1.54939 0.22 1 5 1 1 o 116.051 130.541 0.00 1.49052 0.51 1 5 1 2 o 113.320 130.541 0.00 1.49052 0.25 2 4 -2 1 o 0.230 0.648 0.00 1.48373 0.01 2 4 -2 2 o 0.227 0.648 0.00 1.48373 0.01 2 2 -3 1 o 14.703 12.687 180.00 1.45948 0.07 2 2 -3 2 o 15.395 12.687 180.00 1.45948 0.04 0 2 3 1 o 14.561 11.904 180.00 1.45515 0.07 0 2 3 2 o 14.954 11.904 180.00 1.45515 0.04 3 3 -1 1 o 3787.413 3141.496 180.00 1.45625 15.90 2 0 2 1 o 5580.494 4364.916 0.00 1.44148 11.96 3 3 -1 2 o 3901.805 3141.496 180.00 1.45625 8.15 2 0 2 2 o 5680.516 4364.916 0.00 1.44148 6.06 1 3 -3 1 o 980.778 732.180 180.00 1.42439 4.05 2 4 1 1 o 83.322 62.413 180.00 1.42424 0.34 1 3 -3 2 o 955.747 732.180 180.00 1.42439 1.96 2 4 1 2 o 81.211 62.413 180.00 1.42424 0.16 1 5 -2 1 o 71.278 59.462 0.00 1.41328 0.28 1 5 -2 2 o 67.841 59.462 0.00 1.41328 0.13 0 6 0 1 o 4788.986 3757.495 0.00 1.45109 10.09 0 6 0 2 o 4819.126 3757.495 0.00 1.45109 5.05 3 3 0 1 o 3735.000 4023.652 180.00 1.39452 14.40 2 2 2 1 o 281.934 262.614 180.00 1.36841 1.07 3 3 0 2 o 3703.345 4023.652 180.00 1.39452 7.10 2 2 2 2 o 274.628 262.614 180.00 1.36841 0.52 3 3 -2 1 o 330.119 347.098 180.00 1.38396 1.24 3 3 -2 2 o 341.544 347.098 180.00 1.38396 0.64 0 6 1 1 o 2304.565 2464.761 0.00 1.38473 8.63 0 6 1 2 o 2390.897 2464.761 0.00 1.38473 4.46 3 1 1 1 o 51.622 65.622 0.00 1.35509 0.19 3 1 1 2 o 44.662 65.622 0.00 1.35509 0.08