data_cadvanite_overall _pd_block_id 2024-12-28T13:09|cadvanite|noname|Overall _refine_ls_weighting_scheme sigma _pd_proc_info_datetime 2024-12-28T13:09 _pd_calc_method "Rietveld Refinement" _computing_structure_refinement "GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)" _refine_ls_matrix_type full _refine_ls_number_parameters 13 _refine_ls_goodness_of_fit_all 0.389 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_wR_factor_obs 0.05981 loop_ _pd_block_diffractogram_id 2024-12-28T13:09|cadvanite|noname|Rapid_hist_0 2024-12-28T13:09|cadvanite|noname|Rapid_hist_1 _chemical_name_mineral 'cadvanite' _chemical_compound_source 'Burro mine, Colorado' _pd_phase_name cadvanite _diffrn_ambient_temperature 293 _cell_measurement_temperature 293 _cell_length_a 9.831(10) _cell_length_b 3.6220(9) _cell_length_c 7.051(5) _cell_angle_alpha 90 _cell_angle_beta 103.967(24) _cell_angle_gamma 90 _cell_volume 243.65(7) _exptl_crystal_density_diffrn 4.2293 _symmetry_cell_setting monoclinic _space_group_name_H-M_alt "C 2/m" _space_group_name_Hall "-C 2y" loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity Cd Cd 0.00000 0.00000 0.00000 1.0000 Uiso 0.0100 2 V V 0.2313(7) 0.00000 0.6716(9) 1.0000 Uiso 0.0100 4 O1 O 0.0767(24) 0.00000 0.7303(28) 1.0000 Uiso 0.0100 4 O2 O 0.1403(21) 0.50000 0.118(3) 1.0000 Uiso 0.0100 4 O3 O 0.2536(25) 0.00000 0.396(4) 1.0000 Uiso 0.0100 4 loop_ _atom_type_symbol _atom_type_number_in_cell _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_length_neutron _atom_type_scat_source Cd 2 19.2214 17.6444 4.461 1.6029 0.5946 6.9089 24.7008 87.4825 5.0694 0 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5804 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py V 4 10.2971 7.3511 2.0703 2.0571 6.8657 0.4385 26.8938 102.478 1.2199 -0.0443 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py _cell_formula_units_Z 2 _chemical_formula_sum "Cd O6 V2" _chemical_formula_weight 310.29 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 Cd O1 2.209(21) 1_555 1_554 yes Cd O1 2.209(21) 1_555 2_556 yes Cd O2 2.306(14) 1_555 1_545 yes Cd O2 2.306(14) 1_555 1_555 yes Cd O2 2.306(14) 1_555 2_545 yes Cd O2 2.306(14) 1_555 2_555 yes V O1 1.669(22) 1_555 1_555 yes V O2 1.701(23) 1_555 6_546 yes V O3 2.009(26) 1_555 1_555 yes V O3 1.887(8) 1_555 6_546 yes V O3 1.887(8) 1_555 6_556 yes O1 Cd 2.209(21) 1_555 1_556 yes O1 V 1.669(22) 1_555 1_555 yes O2 Cd 2.306(14) 1_555 1_555 yes O2 Cd 2.306(14) 1_555 1_565 yes O2 V 1.701(23) 1_555 6_556 yes O3 V 2.009(26) 1_555 1_555 yes O3 V 1.887(8) 1_555 6_546 yes O3 V 1.887(8) 1_555 6_556 yes 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 V O2 108.2(10) 1_555 1_555 6_546 yes O1 V O3 101.2(8) 1_555 1_555 6_546 yes O2 V O3 97.6(8) 6_546 1_555 6_546 yes O1 V O3 101.2(8) 1_555 1_555 6_556 yes O2 V O3 97.6(8) 6_546 1_555 6_556 yes O3 V O3 147.3(16) 6_546 1_555 6_556 yes V O3 V 147.3(16) 6_546 1_555 6_556 yes _pd_proc_ls_pref_orient_corr ; March-Dollase correction, histogram 2 coef. = 1.000 axis = [0, 0, 1] Simple spherical harmonic correction, histogram 1 Order = 0 Coefficients: ; data_cadvanite_pwd_0 _pd_proc_ls_profile_function ; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)^2^, X & Y in centideg 4.54(18)e3, -875.899, 229.798, 7.229, -20.188, 0.002, ; _pd_block_id 2024-12-28T13:09|cadvanite|noname|Rapid_hist_0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_dispersion_source Cd -0.806 1.201 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py O 0.011 0.006 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py V 0.300 0.529 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py _diffrn_radiation_type "Mo K\a~1,2~" loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_wavelength_id 0.70926 1.0 1 0.71354 0.5000 2 _refine_ls_R_F_factor 0.03535 _refine_ls_R_Fsqd_factor 0.06387 _pd_proc_ls_prof_R_factor 0.04432 _pd_proc_ls_prof_wR_factor 0.05669 _gsas_proc_ls_prof_R_B_factor 0.04648 _gsas_proc_ls_prof_wR_B_factor 0.06263 _pd_proc_ls_prof_wR_expected 0.27883 _refine_ls_goodness_of_fit_all 0.20 _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.7000 _pd_proc_ls_background_function ; Background function: "log interpolate" function with 3 terms: 2.230, -0.739, -1.466, ; _diffrn_ambient_temperature 293 _diffrn_ambient_pressure 100 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 0 1 1946.5816 1928.7278 0.0 6.84261 30.12 2 0 0 147.6495 108.0322 180.0 4.77027 1.11 2 0 -1 14268.7796 13823.1712 0.0 4.44930 93.10 2 0 1 21476.8887 23177.1900 0.0 3.53351 88.16 0 0 2 579.5069 569.0329 0.0 3.42130 2.23 1 1 0 9500.9001 9162.7828 0.0 3.38615 71.59 2 0 -2 20596.7931 20492.2002 0.0 3.16545 67.74 1 1 -1 134.9940 135.4845 180.0 3.14382 0.88 1 1 1 17691.1386 17442.6205 0.0 2.93653 100.00 1 1 -2 4327.8134 4866.8664 0.0 2.51691 17.91 2 0 2 2421.7682 2732.9082 0.0 2.50821 4.98 4 0 -1 250.5339 282.4325 0.0 2.44293 0.49 3 1 -1 11071.3330 12018.5791 -0.0 2.39539 41.44 3 1 0 4855.9349 5274.7401 0.0 2.38974 18.09 4 0 0 14441.7009 15692.3126 0.0 2.38514 26.79 1 1 2 764.2213 799.4974 -0.0 2.30981 2.66 2 0 -3 1515.5569 1589.9734 0.0 2.28337 2.57 0 0 3 18209.4192 19105.7347 0.0 2.28087 30.85 4 0 -2 420.0761 436.6881 0.0 2.22465 0.68 3 1 -2 2075.0378 2138.3194 0.0 2.15081 6.24 3 1 1 5514.0351 5827.9267 0.0 2.13860 16.39 4 0 1 118.2429 149.9220 0.0 2.10019 0.17 1 1 -3 11162.5537 11031.4124 0.0 1.97161 28.11 4 0 -3 19220.2148 19602.7851 0.0 1.89229 22.25 2 0 3 376.0818 384.7270 180.0 1.88803 0.43 3 1 -3 666.4207 642.7049 0.0 1.82338 1.43 1 1 3 4315.5649 4153.1172 -0.0 1.82084 9.24 3 1 2 11719.5771 11226.1220 -0.0 1.81101 24.80 0 2 0 30212.0170 28939.8043 -0.0 1.81098 31.97 4 0 2 4779.6432 4664.5968 0.0 1.76675 4.81 0 2 1 1174.1991 1109.2607 -0.0 1.75070 2.32 2 0 -4 9239.7862 8713.7546 0.0 1.75004 9.11 5 1 -1 590.1411 529.5089 0.0 1.72703 1.13 0 0 4 682.6881 626.3259 0.0 1.71065 0.64 2 2 0 1.3172 1.2701 180.0 1.69308 0.00 5 1 0 6965.4218 6750.1080 -0.0 1.68817 12.76 2 2 -1 6723.0450 6492.8818 -0.0 1.67736 12.16 5 1 -2 9368.8213 8900.5815 0.0 1.66120 16.61 6 0 -1 3267.4193 3026.1566 0.0 1.63846 2.82 2 2 1 11958.6954 11025.8343 -0.0 1.61164 19.92 0 2 2 481.2361 450.5383 0.0 1.60058 0.79 6 0 -2 12855.0292 12050.2448 0.0 1.59677 10.50 6 0 0 2.0180 1.8806 180.0 1.59009 0.00 4 0 -4 2751.1167 2525.8900 0.0 1.58273 2.21 1 1 -4 326.5795 299.6290 -0.0 1.58240 0.52 2 2 -2 11363.1983 10241.5035 -0.0 1.57191 17.98 5 1 1 7035.4539 6308.9124 -0.0 1.56323 11.00 3 1 -4 9943.6902 9018.7560 0.0 1.52837 14.84 5 1 -3 13802.4454 12750.3979 0.0 1.52111 20.40 3 1 3 1979.5752 1842.4150 0.0 1.51816 2.91 2 0 4 12353.0984 11900.7950 0.0 1.49936 8.86 6 0 -3 0.6685 0.6616 0.0 1.48310 0.00 4 0 3 10710.7577 10645.0028 0.0 1.47968 7.48 1 1 4 16505.3641 16430.7476 0.0 1.47680 22.95 6 0 1 16948.7189 16834.9996 0.0 1.47245 11.71 2 2 2 2070.0583 2039.5453 0.0 1.46826 2.84 4 2 -1 460.4338 430.7817 0.0 1.45483 0.62 4 2 0 9640.6022 8769.6893 0.0 1.44233 12.77 2 2 -3 861.3464 772.3193 -0.0 1.41889 1.10 0 2 3 11746.3724 10527.9301 0.0 1.41829 15.02 2 0 -5 4278.0207 3779.4107 0.0 1.40866 2.70 4 2 -2 322.9268 279.0098 0.0 1.40446 0.40 5 1 2 241.1553 199.1688 0.0 1.39992 0.30 4 2 1 227.6580 135.4945 0.0 1.37150 0.27 0 0 5 587.9295 354.6232 0.0 1.36852 0.35 5 1 -4 145.5634 97.8319 180.0 1.35491 0.17 6 0 -4 1031.7680 890.3944 0.0 1.33658 0.58 4 0 -5 827.9031 745.3474 0.0 1.33412 0.47 6 0 2 3808.8628 3831.6127 0.0 1.32491 2.11 7 1 -1 6346.8236 6458.4762 0.0 1.30838 6.86 4 2 -3 10701.7457 10890.1809 -0.0 1.30836 11.57 1 1 -5 6320.1486 6431.4569 0.0 1.30835 6.83 2 2 3 101.7737 103.6841 180.0 1.30695 0.11 7 1 -2 4003.4200 4154.5577 0.0 1.29481 4.24 3 1 -5 215.9383 223.8941 0.0 1.29300 0.23 3 1 4 105.2507 106.3433 0.0 1.28505 0.11 7 1 0 2.2798 2.2042 180.0 1.27561 0.00 4 2 2 2873.2450 2749.2286 -0.0 1.26463 2.89 2 2 -4 5124.7529 4990.6778 0.0 1.25846 5.11 4 0 4 407.5864 405.6958 0.0 1.25411 0.20 0 2 4 462.0678 491.5395 0.0 1.24357 0.45 7 1 -3 59.5687 64.6604 -0.0 1.23892 0.06 2 0 5 4063.7022 4415.0454 0.0 1.23860 1.96 5 1 3 1372.7999 1497.8313 0.0 1.23653 1.32 1 1 5 189.8696 207.2291 0.0 1.23266 0.18 8 0 -1 5469.7568 5886.6551 0.0 1.22597 2.58 8 0 -2 436.4466 465.6156 0.0 1.22147 0.20 6 2 -1 1771.9423 1880.9256 0.0 1.21499 1.64 7 1 1 1022.3744 1061.0578 0.0 1.20589 0.93 1 3 0 2919.0014 2912.2695 0.0 1.19777 2.62 6 2 -2 7467.1108 7447.5537 0.0 1.19770 6.71 5 1 -5 2318.3500 2289.0401 0.0 1.19525 2.08 6 2 0 5.9621 5.8781 0.0 1.19487 0.01 8 0 0 6517.9917 6370.8056 0.0 1.19257 2.90 4 2 -4 1760.9587 1715.8241 -0.0 1.19174 1.57 6 0 -5 6574.8421 6329.5513 0.0 1.18877 2.91 1 3 -1 0.4402 0.4179 0.0 1.18595 0.00 8 0 -3 4524.5714 4152.6343 0.0 1.18025 1.97 6 0 3 93.9834 85.1445 0.0 1.17784 0.04 2 0 -6 101.8500 91.3492 0.0 1.17517 0.04 1 3 1 6529.1987 5839.7219 0.0 1.17380 5.63 7 1 -4 7889.1836 7470.1467 -0.0 1.15528 6.58 2 2 4 7607.5804 7209.2228 0.0 1.15490 6.34 6 2 -3 10.8525 10.3337 -0.0 1.14742 0.01 4 2 3 7094.5989 6745.1930 -0.0 1.14584 5.81 6 2 1 10798.8367 10204.0804 0.0 1.14247 8.79 4 0 -6 7340.5885 6922.7660 0.0 1.14168 2.98 1 3 -2 2679.4771 2524.5849 0.0 1.14133 2.18 0 0 6 4681.9984 4400.4099 0.0 1.14043 1.90 8 0 1 32.4476 29.8109 180.0 1.12965 0.01 3 3 -1 5250.1490 4824.3827 0.0 1.12931 4.17 3 3 0 1864.5077 1714.1751 -0.0 1.12872 1.48 1 3 2 315.4785 298.7322 -0.0 1.11996 0.25 7 1 2 6478.8353 6245.0429 0.0 1.11559 5.02 8 0 -4 2165.3488 2108.1115 0.0 1.11232 0.83 2 2 -5 2774.9602 2704.6205 0.0 1.11189 2.13 3 1 -6 660.1943 645.6423 0.0 1.11050 0.51 1 1 -6 4505.2475 4411.7564 0.0 1.10993 3.45 3 1 5 5737.8053 5687.1883 0.0 1.10434 4.35 3 3 -2 787.3011 787.3124 0.0 1.10030 0.59 3 3 1 1691.3083 1697.2030 -0.0 1.09866 1.27 0 2 5 270.5967 274.3382 0.0 1.09183 0.20 5 1 4 3688.9946 3742.2496 0.0 1.09077 2.72 4 0 5 3253.3042 3272.9880 0.0 1.07983 1.18 6 2 -4 647.7412 654.2171 0.0 1.07540 0.46 4 2 -5 476.4933 483.0840 -0.0 1.07412 0.34 1 3 -3 3803.2434 3858.5398 0.0 1.07392 2.72 6 2 2 2386.2352 2475.3427 0.0 1.06930 1.69 7 1 -5 2781.7692 2980.8976 -0.0 1.06017 1.93 5 1 -6 4937.8444 5254.9898 0.0 1.05530 3.40 6 0 -6 1328.0307 1412.7930 0.0 1.05515 0.46 1 1 6 403.8090 428.0926 0.0 1.05382 0.28 2 0 6 163.3902 172.9203 0.0 1.05318 0.06 8 0 2 3331.3268 3499.7811 0.0 1.05009 1.14 3 3 -3 366.7136 383.9401 0.0 1.04794 0.25 1 3 3 1673.5766 1751.2604 0.0 1.04746 1.13 6 0 4 4602.9408 4810.4112 0.0 1.04559 1.55 3 3 2 4504.9279 4707.9517 0.0 1.04557 3.04 9 1 -2 531.4829 555.3253 0.0 1.04345 0.36 9 1 -1 428.0795 447.4651 0.0 1.04204 0.29 4 2 4 278.2679 294.7478 -0.0 1.03102 0.18 8 0 -5 195.4800 207.2065 0.0 1.03071 0.06 5 3 -1 206.5924 220.1033 -0.0 1.02864 0.13 2 2 5 2796.5384 3019.8528 -0.0 1.02236 1.80 9 1 -3 3653.4072 3950.4976 -0.0 1.02131 2.35 5 3 0 2732.0468 2957.5704 -0.0 1.02024 1.75 7 1 3 754.7201 817.5427 0.0 1.01953 0.48 9 1 0 3936.0813 4270.1836 0.0 1.01738 2.51 8 2 -1 3635.6433 3948.9009 -0.0 1.01522 2.31 5 3 -2 3292.1209 3577.4837 -0.0 1.01420 2.09 8 2 -2 291.0149 316.4284 -0.0 1.01266 0.18 2 0 -7 1582.5261 1721.0476 0.0 1.00659 0.49 8 2 0 3966.0595 4328.0863 -0.0 0.99600 2.42 1 3 -4 138.2621 150.9584 -0.0 0.99544 0.08 6 2 -5 4029.7403 4405.4864 0.0 0.99379 2.44 4 0 -7 1977.9137 2164.0610 0.0 0.99245 0.60 5 3 1 2558.6824 2801.4628 0.0 0.99061 1.54 8 2 -3 2648.3564 2900.8895 0.0 0.98879 1.59 6 2 3 68.8191 75.4051 0.0 0.98737 0.04 2 2 -6 70.0212 76.7593 0.0 0.98580 0.04 10 0 -2 4595.8490 5045.8990 0.0 0.98239 1.36 3 3 -4 3741.0991 4108.5816 0.0 0.98156 2.21 9 1 -4 88.6831 97.3867 0.0 0.97980 0.05 5 3 -3 4732.8396 5196.9271 -0.0 0.97963 2.79 3 3 3 804.2660 882.6246 0.0 0.97884 0.47 10 0 -1 757.8382 830.4523 0.0 0.97774 0.22 0 0 7 1376.6668 1507.9602 0.0 0.97752 0.40 9 1 1 1112.8926 1205.0596 0.0 0.97403 0.65 3 1 -7 7463.6056 7808.8547 0.0 0.96839 4.29 1 3 4 6489.3540 6748.0187 0.0 0.96749 3.72 10 0 -3 591.7335 613.9990 0.0 0.96718 0.17 5 1 5 242.1587 250.7483 0.0 0.96688 0.14 4 2 -6 4660.3764 4788.3017 0.0 0.96578 2.66 8 0 3 3013.5086 3089.0671 0.0 0.96547 0.86 7 1 -6 112.3711 115.1616 -0.0 0.96544 0.06 0 2 6 3104.2464 3171.5020 0.0 0.96503 1.77 3 1 6 714.7971 721.5094 0.0 0.96355 0.41 1 1 -7 98.5040 97.2314 -0.0 0.96137 0.06 8 2 1 10.8904 10.3035 180.0 0.95846 0.01 10 0 0 207.2669 178.4955 0.0 0.95405 0.06 8 2 -4 2115.0019 1565.8561 0.0 0.94782 1.16 8 0 -6 2363.2449 1685.9610 0.0 0.94614 0.65 5 3 2 158.2498 109.8889 0.0 0.94488 0.09 4 0 6 4844.7112 3304.6650 0.0 0.94402 1.32 6 0 -7 1250.7125 789.6428 0.0 0.94011 0.34 5 1 -7 47.9099 28.6856 180.0 0.93715 0.03 10 0 -4 1834.8379 1057.9644 0.0 0.93471 0.49 6 0 5 1384.9165 772.9999 0.0 0.93199 0.37 5 3 -4 21.6898 11.9661 180.0 0.93067 0.01 4 2 5 4187.5841 2274.4611 -0.0 0.92747 2.19 7 1 4 863.7904 468.9482 -0.0 0.92715 0.45 _reflns_number_total 191 _reflns_limit_h_min 0 _reflns_limit_h_max 10 _reflns_limit_k_min 0 _reflns_limit_k_max 3 _reflns_limit_l_min -7 _reflns_limit_l_max 7 _reflns_d_resolution_low 6.843 _reflns_d_resolution_high 0.927 _pd_meas_2theta_range_min 2.00000 _pd_meas_2theta_range_max 45.00000 _pd_meas_2theta_range_inc 0.05000 _pd_meas_number_of_points 861 loop_ _pd_meas_intensity_total _pd_calc_intensity_total _pd_proc_intensity_bkg_calc _pd_proc_ls_weight 20.11 0 0 0 20.017 0 0 0 19.828 0 0 0 19.448 0 0 0 19.563 0 0 0 19.698 0 0 0 19.487 0 0 0 19.203 0 0 0 19.374 0 0 0 19.445 0 0 0 19.221 0 0 0 19.393 0 0 0 19.498 0 0 0 19.219 0 0 0 19.215 0 0 0 19.36 0 0 0 19.338 0 0 0 19.021 0 0 0 19.121 0 0 0 19.151 0 0 0 19.345 0 0 0 19.753 0 0 0 19.988 0 0 0 19.712 0 0 0 19.8 0 0 0 20.063 0 0 0 20.162 0 0 0 20.284 0 0 0 20.311 0 0 0 20.445 0 0 0 20.296 0 0 0 20.122 0 0 0 20.179 0 0 0 19.842 0 0 0 19.392 0 0 0 19.302 0 0 0 19.226 0 0 0 19.283 0 0 0 19.335 0 0 0 19.17 0 0 0 19.102 20.08010373 19.97141379 0.0523505 18.813 20.01858231 19.90647634 0.0531547 18.841 19.95730362 19.84155191 0.0530757 18.944 19.89629012 19.77664095 0.0527872 18.791 19.83557044 19.71174391 0.053217 18.976 19.77517595 19.64686125 0.0526981 19.038 19.71514292 19.58199342 0.0525265 18.828 19.65551658 19.51714087 0.0531124 18.998 19.59633592 19.45230405 0.0526371 18.795 19.53766074 19.38748342 0.0532056 18.635 19.47956588 19.32267944 0.0536625 18.446 19.42210856 19.25789254 0.0542123 18.598 19.36538346 19.1931232 0.0537692 18.679 19.30949836 19.12837185 0.0535361 18.716 19.25470668 19.06363896 0.0534302 18.866 19.20090426 18.99892497 0.0530054 18.604 19.14839934 18.93423034 0.0537519 18.568 19.09741368 18.86955553 0.0538561 18.379 19.04830162 18.80490098 0.0544099 18.38 19.00123261 18.74026715 0.054407 18.395 18.95670767 18.67565448 0.0543626 18.45 18.91525793 18.61106345 0.0542005 18.737 18.87758145 18.54649449 0.0533703 18.857 18.84459097 18.48194806 0.0530307 18.889 18.81767458 18.41742461 0.0529409 18.735 18.79911691 18.3529246 0.053376 18.634 18.79319334 18.28844848 0.0536653 18.609 18.80839181 18.2239967 0.0537374 18.894 18.86175348 18.15956971 0.0529269 19.026 18.98542557 18.09516798 0.0525597 19.15 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0.78254637 0.4411116 2.256 2.25589947 0.77561829 0.4432624 2.267 2.28724771 0.76865861 0.4411116 2.359 2.40399226 0.76166743 0.4239084 2.5 2.6039949 0.75464483 0.4 2.749 2.8803018 0.74759094 0.3637686 3.011 3.22047394 0.74050591 0.3321156 3.345 3.60619732 0.73338997 0.2989537 3.622 4.01366258 0.72624334 0.2760906 4.035 4.41528066 0.71906624 0.2478315 4.424 4.78281645 0.71185891 0.2260398 4.799 5.09082532 0.70462155 0.2083767 4.972 5.31873856 0.6973544 0.2011263 5.084 5.45135925 0.69005768 0.1966955 5.187 5.479279 0.68273162 0.1927897 5.055 5.40033469 0.67537643 0.1978239 4.857 5.22131295 0.66799235 0.2058884 4.581 4.95801839 0.66057959 0.2182929 4.345 4.63286485 0.65313838 0.2301496 3.979 4.27113908 0.64566895 0.2513194 3.643 3.89813856 0.63817151 0.274499 3.242 3.53771637 0.6306463 0.3084516 2.891 3.21160971 0.62309353 0.3459011 2.67 2.93866086 0.61551343 0.3745318 2.525 2.73365861 0.60790622 0.3960396 2.452 2.60618097 0.60027213 0.4078303 2.449 2.55989025 0.59261144 0.4083299 2.496 2.59242894 0.58492447 0.400641 2.589 2.6958039 0.5772116 0.3862495 2.718 2.85709772 0.56947325 0.3679176 2.898 3.05951921 0.56170986 0.3450656 3.029 3.28405506 0.55392186 0.330142 3.204 3.5118545 0.54610967 0.3121099 3.387 3.72680645 0.53827372 0.2952465 3.575 3.91734776 0.53041444 0.2797203 3.748 4.07699365 0.52253226 0.266809 3.849 4.20385333 0.51462761 0.2598077 3.931 4.29985028 0.50670091 0.2543882 3.934 4.36999929 0.49875261 0.2541942 3.984 4.4213562 0.49078311 0.251004 4.095 4.46121577 0.48279287 0.2442002 4.234 4.49501896 0.47478229 0.2361833 4.303 4.52498431 0.46675182 0.232396 4.245 4.55028945 0.45870187 0.2355713 4.229 4.5688487 0.45063289 0.2364625 4.219 4.57983437 0.44254529 0.237023 4.205 4.58568094 0.43443951 0.2378121 4.234 4.59269947 0.42631598 0.2361833 4.191 4.60983335 0.41817512 0.2386065 4.153 4.64780917 0.41001736 0.2407898 4.106 4.71546182 0.40184314 0.243546 4.108 4.81803915 0.39365288 0.2434275 4.253 4.95594084 0.385447 0.2351281 4.521 5.12323642 0.37722595 0.22119 4.815 5.3066939 0.36899014 0.2076843 5.114 5.48583329 0.36074001 0.1955417 5.354 5.63501626 0.35247599 0.1867762 5.574 5.72784789 0.3441985 0.1794044 5.647 5.74249362 0.33590797 0.1770852 5.655 5.66555732 0.32760483 0.1768347 5.542 5.49329325 0.31928952 0.1804403 5.279 5.23068214 0.31096245 0.1894298 4.806 4.889607 0.30262407 0.2080732 4.371 4.48711225 0.29427478 0.2287806 3.859 4.04392409 0.28591504 0.2591345 3.386 3.58280459 0.27754526 0.2953337 2.899 3.12655369 0.26916587 0.3449465 2.512 2.69586465 0.26077731 0.3980892 2.204 2.3074469 0.25238 0.4537205 1.903 1.97285098 0.24397436 0.5254861 1.707 1.69814498 0.23556089 0.5858231 1.579 1.48426809 0.22714009 0.6333122 1.506 1.32777583 0.21871246 0.6640106 1.45 1.22177916 0.21027851 0.6896552 1.451 1.15698061 0.20183872 0.6891799 1.46 1.12277952 0.19339356 0.6849315 1.431 1.1084205 0.18494346 0.698812 1.435 1.1040694 0.17648887 0.6968641 1.47 1.10161402 0.16803018 0.6802721 1.494 1.09507617 0.15956778 0.669344 1.487 1.08071533 0.15110206 0.672495 1.441 1.05693465 0.14263336 0.6939625 1.401 1.02400268 0.13416204 0.7137759 1.359 0.98361512 0.12568845 0.7358352 1.374 0.93840154 0.11721289 0.727802 1.348 0.89147147 0.10873566 0.7418398 1.316 0.84600962 0.10025704 0.7598784 1.295 0.80488863 0.09177728 0.7722008 1.257 0.77030609 0.08329661 0.7955449 1.223 0.74352457 0.07481523 0.8176615 1.25 0.72442482 0.06633333 0.8 1.261 0.71293062 0.05785104 0.7930214 1.305 0.70681998 0.04936847 0.7662835 1.319 0.70395935 0.04088572 0.7581501 1.349 0.70112242 0.03240286 0.7412898 1.349 0.69503386 0.02391994 0.7412898 1.363 0.68270146 0.01543699 0.7336757 1.388 0.66198612 0.00695402 0.7204611 data_cadvanite_pwd_1 _pd_proc_ls_profile_function ; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)^2^, X & Y in centideg -510.418, 270.458, 40.797, 7.229, -20.188, 0.002, ; _pd_block_id 2024-12-28T13:09|cadvanite|noname|Rapid_hist_1 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_dispersion_source Cd -0.806 1.201 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py O 0.011 0.006 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py V 0.300 0.529 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py _diffrn_radiation_type "Mo K\a~1,2~" loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_wavelength_id 0.70926 1.0 1 0.71354 0.5000 2 _refine_ls_R_F_factor 0.99999 _refine_ls_R_Fsqd_factor 1.00000 _pd_proc_ls_prof_R_factor 0.06608 _pd_proc_ls_prof_wR_factor 0.06034 _gsas_proc_ls_prof_R_B_factor 0.20741 _gsas_proc_ls_prof_wR_B_factor 0.41353 _pd_proc_ls_prof_wR_expected 0.11969 _refine_ls_goodness_of_fit_all 0.50 _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.7000 _pd_proc_ls_background_function ; Background function: "chebyschev-1" function with 3 terms: 7.736, -8.179, 3.410, ; _diffrn_ambient_temperature 293 _diffrn_ambient_pressure 100 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 0 1 4.67389717965499063e13 1928.7278 0.0 6.84261 100.00 2 0 0 1.4914878085629366e12 108.0322 180.0 4.77027 1.55 2 0 -1 4.53818553549684722e13 13823.1712 0.0 4.44930 40.95 2 0 1 2.70406687889252506e13 23177.1900 0.0 3.53351 15.35 0 0 2 5.979062932180758e11 569.0329 0.0 3.42130 0.32 1 1 0 9.3150566201427925e12 9162.7828 0.0 3.38615 9.71 2 0 -2 1.68324241541342956e13 20492.2002 0.0 3.16545 7.66 1 1 -1 1.089565290063863e11 135.4845 180.0 3.14382 0.10 1 1 1 1.14806243815837594e13 17442.6205 0.0 2.93653 8.97 1 1 -2 9.709131876200239e11 4866.8664 0.0 2.51691 0.56 2 0 2 5.086958549624888e11 2732.9082 0.0 2.50821 0.14 4 0 -1 3.87537017069531e10 282.4325 0.0 2.44293 0.01 3 1 -1 1.2806809267008525e12 12018.5791 -0.0 2.39539 0.66 3 1 0 5.436392440334588e11 5274.7401 0.0 2.38974 0.28 4 0 0 1.6129277367672281e12 15692.3126 0.0 2.38514 0.41 1 1 2 6.06453238898006e10 799.4974 -0.0 2.30981 0.03 2 0 -3 1.122983122953040e11 1589.9734 0.0 2.28337 0.03 0 0 3 1.3363669305871508e12 19105.7347 0.0 2.28087 0.31 4 0 -2 2.89312710205105e10 436.6881 0.0 2.22465 0.01 3 1 -2 1.446811024834031e11 2138.3194 0.0 2.15081 0.06 3 1 1 3.946995207116047e11 5827.9267 0.0 2.13860 0.16 4 0 1 1.00394086624131e10 149.9220 0.0 2.10019 0.00 1 1 -3 7.379212072759879e11 11031.4124 0.0 1.97161 0.26 4 0 -3 1.5250773592450757e12 19602.7851 0.0 1.89229 0.24 2 0 3 3.02275257829878e10 384.7270 180.0 1.88803 0.00 3 1 -3 5.95523917561515e10 642.7049 0.0 1.82338 0.02 1 1 3 3.875797408187331e11 4153.1172 -0.0 1.82084 0.11 3 1 2 1.0775400323306634e12 11226.1220 -0.0 1.81101 0.32 0 2 0 2.7780091798280306e12 28939.8043 -0.0 1.81098 0.41 4 0 2 5.140163427325686e11 4664.5968 0.0 1.76675 0.07 0 2 1 1.291999579430069e11 1109.2607 -0.0 1.75070 0.04 2 0 -4 1.0173165040112282e12 8713.7546 0.0 1.75004 0.14 5 1 -1 6.73406450770951e10 529.5089 0.0 1.72703 0.02 0 0 4 8.50698921690298e10 626.3259 0.0 1.71065 0.01 2 2 0 1.861057211993e8 1.2701 180.0 1.69308 0.00 5 1 0 1.0113151969377148e12 6750.1080 -0.0 1.68817 0.26 2 2 -1 1.0236148530344891e12 6492.8818 -0.0 1.67736 0.26 5 1 -2 1.5223981390831807e12 8900.5815 0.0 1.66120 0.37 6 0 -1 5.885634253188231e11 3026.1566 0.0 1.63846 0.07 2 2 1 2.5756737980451692e12 11025.8343 -0.0 1.61164 0.59 0 2 2 1.155725673403969e11 450.5383 0.0 1.60058 0.03 6 0 -2 3.2078920445459036e12 12050.2448 0.0 1.59677 0.36 6 0 0 5.423535889077e8 1.8806 180.0 1.59009 0.00 4 0 -4 8.454977261506002e11 2525.8900 0.0 1.58273 0.09 1 1 -4 1.012115897067783e11 299.6290 -0.0 1.58240 0.02 2 2 -2 5.5380516496269490e12 10241.5035 -0.0 1.57191 1.21 5 1 1 6.9965013415134294e12 6308.9124 -0.0 1.56323 1.51 3 1 -4 1.71059355424191062e13 9018.7560 0.0 1.52837 3.53 5 1 -3 2.44480499653219541e13 12750.3979 0.0 1.52111 5.00 3 1 3 3.9746051051441169e12 1842.4150 0.0 1.51816 0.81 2 0 4 5.25147254359004911e13 11900.7950 0.0 1.49936 5.21 6 0 -3 2.1708620036115e9 0.6616 0.0 1.48310 0.00 4 0 3 3.16376354687371508e13 10645.0028 0.0 1.47968 3.05 1 1 4 4.87713237286618195e13 16430.7476 0.0 1.47680 9.38 6 0 1 6.00306435473756483e13 16834.9996 0.0 1.47245 5.74 2 2 2 1.00546302429678169e13 2039.5453 0.0 1.46826 1.91 4 2 -1 4.6387393116396964e12 430.7817 0.0 1.45483 0.86 4 2 0 8.56451666573054560e13 8769.6893 0.0 1.44233 15.68 2 2 -3 8.9770589764828816e12 772.3193 -0.0 1.41889 1.59 0 2 3 1.240188674979898042e14 10527.9301 0.0 1.41829 21.93 2 0 -5 9.36824928807817692e13 3779.4107 0.0 1.40866 8.17 4 2 -2 1.16337076898329927e13 279.0098 0.0 1.40446 2.02 5 1 2 1.48293671248768488e13 199.1688 0.0 1.39992 2.55 4 2 1 3.17955533646302158e13 135.4945 0.0 1.37150 5.24 0 0 5 8.34897865915769266e13 354.6232 0.0 1.36852 6.85 5 1 -4 3.03898783610964562e13 97.8319 180.0 1.35491 4.89 6 0 -4 1.020858640945553342e14 890.3944 0.0 1.33658 7.98 4 0 -5 6.89112038453135600e13 745.3474 0.0 1.33412 5.37 6 0 2 1.883803503055647255e14 3831.6127 0.0 1.32491 14.46 7 1 -1 8.43387497024414223e13 6458.4762 0.0 1.30838 12.61 4 2 -3 1.421405560773449039e14 10890.1809 -0.0 1.30836 21.25 1 1 -5 8.39340739847098405e13 6431.4569 0.0 1.30835 12.55 2 2 3 1.3497098009632915e12 103.6841 180.0 1.30695 0.20 7 1 -2 1.480142249893186657e14 4154.5577 0.0 1.29481 21.66 3 1 -5 1.01325512229787118e13 223.8941 0.0 1.29300 1.48 3 1 4 1.31698691455069494e13 106.3433 0.0 1.28505 1.90 7 1 0 3.986589943671739e11 2.2042 180.0 1.27561 0.06 4 2 2 1.369225749021550032e14 2749.2286 -0.0 1.26463 19.07 2 2 -4 1.919208304235993978e14 4990.6778 0.0 1.25846 26.46 4 0 4 1.92057050102926952e13 405.6958 0.0 1.25411 1.31 0 2 4 2.93117265579679431e13 491.5395 0.0 1.24357 3.94 7 1 -3 3.2273906276247657e12 64.6604 -0.0 1.23892 0.43 2 0 5 2.178659475132223466e14 4415.0454 0.0 1.23860 14.53 5 1 3 7.01001216239773495e13 1497.8313 0.0 1.23653 9.32 1 1 5 9.6783732026207439e12 207.2291 0.0 1.23266 1.28 8 0 -1 2.986657849470380821e14 5886.6551 0.0 1.22597 19.49 8 0 -2 2.67492569475849029e13 465.6156 0.0 1.22147 1.73 6 2 -1 1.195138874693670861e14 1880.9256 0.0 1.21499 15.31 7 1 1 4.96324160376067525e13 1061.0578 0.0 1.20589 6.26 1 3 0 5.47640426850454887e13 2912.2695 0.0 1.19777 6.81 6 2 -2 1.393245301461365049e14 7447.5537 0.0 1.19770 17.32 5 1 -5 3.90771663016905801e13 2289.0401 0.0 1.19525 4.84 6 2 0 1.003293005016503e11 5.8781 0.0 1.19487 0.01 8 0 0 1.149953325524188052e14 6370.8056 0.0 1.19257 7.08 4 2 -4 3.21310804487840684e13 1715.8241 -0.0 1.19174 3.95 6 0 -5 1.392557245976094871e14 6329.5513 0.0 1.18877 8.52 1 3 -1 1.07285413629064e10 0.4179 0.0 1.18595 0.00 8 0 -3 1.305612369763306635e14 4152.6343 0.0 1.18025 7.87 6 0 3 2.8186920654616503e12 85.1445 0.0 1.17784 0.17 2 0 -6 3.2323154065607267e12 91.3492 0.0 1.17517 0.19 1 3 1 2.177077314558351073e14 5839.7219 0.0 1.17380 25.94 7 1 -4 1.315678304690060418e14 7470.1467 -0.0 1.15528 15.16 2 2 4 1.219407168616775339e14 7209.2228 0.0 1.15490 14.04 6 2 -3 1.236646635468487e11 10.3337 -0.0 1.14742 0.01 4 2 3 7.76916247976174557e13 6745.1930 -0.0 1.14584 8.80 6 2 1 1.207030341463975365e14 10204.0804 0.0 1.14247 13.59 4 0 -6 8.44429360434022769e13 6922.7660 0.0 1.14168 4.75 1 3 -2 3.13109861766667086e13 2524.5849 0.0 1.14133 3.52 0 0 6 5.72572627644782362e13 4400.4099 0.0 1.14043 3.21 8 0 1 8.132277985840723e11 29.8109 180.0 1.12965 0.04 3 3 -1 1.337092907044939549e14 4824.3827 0.0 1.12931 14.69 3 3 0 4.87886050200235566e13 1714.1751 -0.0 1.12872 5.35 1 3 2 8.2039264029368244e12 298.7322 -0.0 1.11996 0.89 7 1 2 1.215683577451098563e14 6245.0429 0.0 1.11559 13.02 8 0 -4 3.38574269023161323e13 2108.1115 0.0 1.11232 1.80 2 2 -5 4.29178127059470160e13 2704.6205 0.0 1.11189 4.56 3 1 -6 1.00851841733759384e13 645.6423 0.0 1.11050 1.07 1 1 -6 6.91391883474533131e13 4411.7564 0.0 1.10993 7.33 3 1 5 1.102426491599281855e14 5687.1883 0.0 1.10434 11.56 3 3 -2 1.91904757527295744e13 787.3124 0.0 1.10030 2.00 3 3 1 4.52670851778054839e13 1697.2030 -0.0 1.09866 4.69 0 2 5 1.00023019855189710e13 274.3382 0.0 1.09183 1.02 5 1 4 1.411614435550199387e14 3742.2496 0.0 1.09077 14.42 4 0 5 1.168419432412199033e14 3272.9880 0.0 1.07983 5.84 6 2 -4 1.66525453192105122e13 654.2171 0.0 1.07540 1.65 4 2 -5 1.14224817379180399e13 483.0840 -0.0 1.07412 1.13 1 3 -3 9.04991864471510610e13 3858.5398 0.0 1.07392 8.94 6 2 2 5.64211259464358239e13 2475.3427 0.0 1.06930 5.53 7 1 -5 5.08412666396728596e13 2980.8976 -0.0 1.06017 4.89 5 1 -6 5.54609562248176058e13 5254.9898 0.0 1.05530 5.28 6 0 -6 1.47216579350252763e13 1412.7930 0.0 1.05515 0.70 1 1 6 4.0526144801838511e12 428.0926 0.0 1.05382 0.38 2 0 6 1.5781623500370425e12 172.9203 0.0 1.05318 0.07 8 0 2 2.74443572529142088e13 3499.7811 0.0 1.05009 1.29 3 3 -3 2.7155751521401585e12 383.9401 0.0 1.04794 0.25 1 3 3 1.22055781197065971e13 1751.2604 0.0 1.04746 1.14 6 0 4 3.38422059357122462e13 4810.4112 0.0 1.04559 1.58 3 3 2 3.31420121778417753e13 4707.9517 0.0 1.04557 3.10 9 1 -2 4.5496992800253038e12 555.3253 0.0 1.04345 0.42 9 1 -1 4.1912894193136525e12 447.4651 0.0 1.04204 0.39 4 2 4 2.6588289536859411e12 294.7478 -0.0 1.03102 0.24 8 0 -5 1.7474292486582179e12 207.2065 0.0 1.03071 0.08 5 3 -1 9.921217591499468e11 220.1033 -0.0 1.02864 0.09 2 2 5 9.426863611171536e11 3019.8528 -0.0 1.02236 0.08 9 1 -3 1.0555367406320622e12 3950.4976 -0.0 1.02131 0.09 5 3 0 7.064831393616829e11 2957.5704 -0.0 1.02024 0.06 7 1 3 1.835247337931124e11 817.5427 0.0 1.01953 0.02 9 1 0 8.176222894746745e11 4270.1836 0.0 1.01738 0.07 8 2 -1 6.605175602070397e11 3948.9009 -0.0 1.01522 0.06 5 3 -2 5.646102265988036e11 3577.4837 -0.0 1.01420 0.05 8 2 -2 4.59026941825602e10 316.4284 -0.0 1.01266 0.00 2 0 -7 1.883654812895790e11 1721.0476 0.0 1.00659 0.01 8 2 0 3.150204249392050e11 4328.0863 -0.0 0.99600 0.03 1 3 -4 1.07161303137641e10 150.9584 -0.0 0.99544 0.00 6 2 -5 2.959068396927496e11 4405.4864 0.0 0.99379 0.02 4 0 -7 1.384161444439515e11 2164.0610 0.0 0.99245 0.01 5 3 1 1.698789820775003e11 2801.4628 0.0 0.99061 0.01 8 2 -3 1.668020616129738e11 2900.8895 0.0 0.98879 0.01 6 2 3 4.1642034784721e9 75.4051 0.0 0.98737 0.00 2 2 -6 4.0692239401342e9 76.7593 0.0 0.98580 0.00 10 0 -2 2.453752434937301e11 5045.8990 0.0 0.98239 0.01 3 3 -4 1.957894096576706e11 4108.5816 0.0 0.98156 0.02 9 1 -4 4.4537127780523e9 97.3867 0.0 0.97980 0.00 5 3 -3 2.367715264283075e11 5196.9271 -0.0 0.97963 0.02 3 3 3 3.95016846083066e10 882.6246 0.0 0.97884 0.00 10 0 -1 3.62725206056300e10 830.4523 0.0 0.97774 0.00 0 0 7 6.55453118389594e10 1507.9602 0.0 0.97752 0.00 9 1 1 4.85648434331312e10 1205.0596 0.0 0.97403 0.00 3 1 -7 2.774626624265747e11 7808.8547 0.0 0.96839 0.02 1 3 4 2.341375585280950e11 6748.0187 0.0 0.96749 0.02 10 0 -3 2.11749440581350e10 613.9990 0.0 0.96718 0.00 5 1 5 8.5452595899733e9 250.7483 0.0 0.96688 0.00 4 2 -6 1.579523759158319e11 4788.3017 0.0 0.96578 0.01 8 0 3 1.012802391326494e11 3089.0671 0.0 0.96547 0.00 7 1 -6 3.7734745232266e9 115.1616 -0.0 0.96544 0.00 0 2 6 1.025095555414947e11 3171.5020 0.0 0.96503 0.01 3 1 6 2.23410707480408e10 721.5094 0.0 0.96355 0.00 1 1 -7 2.8038315377563e9 97.2314 -0.0 0.96137 0.00 8 2 1 2.685343851057e8 10.3035 180.0 0.95846 0.00 10 0 0 4.2223321805327e9 178.4955 0.0 0.95405 0.00 8 2 -4 3.20894709882295e10 1565.8561 0.0 0.94782 0.00 8 0 -6 3.30539019407102e10 1685.9610 0.0 0.94614 0.00 5 3 2 2.0826156764717e9 109.8889 0.0 0.94488 0.00 4 0 6 6.13791450228905e10 3304.6650 0.0 0.94402 0.00 6 0 -7 1.33984669482886e10 789.6428 0.0 0.94011 0.00 5 1 -7 4.542649951516e8 28.6856 180.0 0.93715 0.00 10 0 -4 1.63587485584386e10 1057.9644 0.0 0.93471 0.00 6 0 5 1.71350027446410e10 772.9999 0.0 0.93199 0.00 5 3 -4 4.977910319014e8 11.9661 180.0 0.93067 0.00 4 2 5 5.286360278794754e11 2274.4611 -0.0 0.92747 0.04 7 1 4 1.169744677261052e11 468.9482 -0.0 0.92715 0.01 _reflns_number_total 191 _reflns_limit_h_min 0 _reflns_limit_h_max 10 _reflns_limit_k_min 0 _reflns_limit_k_max 3 _reflns_limit_l_min -7 _reflns_limit_l_max 7 _reflns_d_resolution_low 6.843 _reflns_d_resolution_high 0.927 _pd_meas_2theta_range_min 2.00000 _pd_meas_2theta_range_max 45.00000 _pd_meas_2theta_range_inc 0.05000 _pd_meas_number_of_points 861 loop_ _pd_meas_intensity_total _pd_calc_intensity_total _pd_proc_intensity_bkg_calc _pd_proc_ls_weight 19.7139742 19.32486878 19.32486878 1 19.6646116 19.2741653 19.2741653 1 19.61524904 19.22353558 19.22353558 1 19.56588659 19.17297963 19.17297963 1 19.51652437 19.12249744 19.12249744 1 19.46716244 19.07208901 19.07208901 1 19.41780091 19.02175435 19.02175435 1 19.36843989 18.97149346 18.97149346 1 19.31907949 18.92130632 18.92130632 1 19.26971983 18.87119296 18.87119296 1 19.22036101 18.82115335 18.82115335 1 19.17100317 18.77118751 18.77118751 1 19.12164643 18.72129544 18.72129544 1 19.07229094 18.67147712 18.67147712 1 19.02293689 18.62173258 18.62173258 1 18.97358449 18.57206179 18.57206179 1 18.92423396 18.52246477 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