#------------------------------------------------------------------------------ #$Date: 2025-07-01 16:07:43 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1366 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300059.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_4300059 loop_ _publ_author_name 'Dong, Yongkwan' 'Wang, Hsin' 'Nolas, George S.' _publ_section_title ; Synthesis, Crystal Structure, and High Temperature Transport Properties ofp-Type Cu2Zn1--xFexSnSe4 ; _journal_issue 24 _journal_name_full 'Inorganic Chemistry' _journal_page_first 14364 _journal_page_last 14367 _journal_paper_doi 10.1021/ic402455x _journal_volume 52 _journal_year 2013 _chemical_formula_sum 'Cu2 Fe0.8 Se4 Sn Zn0.2' _chemical_formula_weight 619.38 _space_group_IT_number 121 _space_group_name_Hall 'I -4 2' _space_group_name_H-M_alt 'I -4 2 m' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I -4 2 m' _audit_creation_date 2013-08-08T15:33 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2013-08-08T15:33 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 5.6928(5) _cell_length_b 5.6928 _cell_length_c 11.3311(15) _cell_volume 367.22(6) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.87 _diffrn_radiation_probe x-ray _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2013-08-08T15:33|YD086-4-I|YD86-4.cif|Bruker_D8 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.0499 _pd_meas_2theta_range_max 80.023 _pd_meas_2theta_range_min 20.0 _pd_meas_number_of_points 1205 _pd_phase_name 'from E:/USF/USF data/PXRD/YD086/refinement/86-3/Model II/YD086-3.c' _pd_proc_2theta_range_inc 0.0499 _pd_proc_2theta_range_max 80.023 _pd_proc_2theta_range_min 20.0 _pd_proc_info_datetime 2013-08-08T15:33:40 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 2 with 3 terms. Cosine Fourier series 1: 804.213 2: 126.778 3: -186.936 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 0.000 #2(GV) = -7.982 #3(GW) = 1.036 #4(GP) = 0.000 #5(LX) = 4.625 #6(LY) = 35.644 #7(S/L) = 0.0005 #8(H/L) = 0.0005 #9(trns) = 6.46 #10(shft)= -7.3646 #11(stec)= -3.27 #12(ptec)= 2.06 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0425 _pd_proc_ls_prof_wR_expected 0.0308 _pd_proc_ls_prof_wR_factor 0.0571 _pd_proc_number_of_points 1205 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.86 _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.19612 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.213 _reflns_d_resolution_low 4.025 _reflns_limit_h_max 5 _reflns_limit_h_min 0 _reflns_limit_k_max 3 _reflns_limit_k_min 0 _reflns_limit_l_max 10 _reflns_limit_l_min 0 _reflns_number_total 92 _cod_data_source_file ic402455x_si_001.cif _cod_data_source_block YD086-4-I_publ _cod_original_cell_volume 367.22(8) _cod_original_formula_sum 'Cu2 Fe0.80 Se4 Sn Zn0.20' _cod_database_code 4300059 _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 +y,-x,-z 3 -x,-y,+z 4 -y,+x,-z 5 -x,+y,-z 6 +y,+x,+z 7 +x,-y,-z 8 -y,-x,+z 101 +x+1/2,+y+1/2,+z+1/2 102 +y+1/2,-x+1/2,-z+1/2 103 -x+1/2,-y+1/2,+z+1/2 104 -y+1/2,+x+1/2,-z+1/2 105 -x+1/2,+y+1/2,-z+1/2 106 +y+1/2,+x+1/2,+z+1/2 107 +x+1/2,-y+1/2,-z+1/2 108 -y+1/2,-x+1/2,+z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Cu Cu 0.0 0.5 0.25 1.0 Uiso 0.00478 4 Fe Fe 0.0 0.0 0.0 0.8 Uiso 0.00381 2 Zn Zn 0.0 0.0 0.0 0.2 Uiso 0.00381 2 Sn Sn 0.0 0.0 0.5 1.0 Uiso 0.00785 2 Se Se 0.24173 0.24173 0.13177 1.0 Uiso 0.00665 8 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 Cu 4.0 0.000 0.000 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350 64.8126 1.19100 International_Tables_Vol_C Fe 1.6 0.000 0.000 11.7695 4.76110 7.35730 0.30720 3.52220 15.3535 2.30450 76.8805 1.03690 International_Tables_Vol_C Zn 0.4 0.000 0.000 14.0743 3.26550 7.03180 0.23330 5.16520 10.3163 2.41000 58.7097 1.30410 International_Tables_Vol_C Sn 2.0 0.000 0.000 19.1889 5.83030 19.1005 0.50310 4.45850 26.8909 2.46630 83.9571 4.78210 International_Tables_Vol_C Se 8.0 0.000 0.000 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540600 1.000 K\a~1~ 1 1.544400 0.500 K\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 Se Cu Se 112.733(8) 1_555 . 3_565 N Se Cu Se 107.866(4) 1_555 . 102_455 N Se Cu Se 107.866(4) 1_555 . 104_555 N Se Cu Se 107.866(4) 3_565 . 102_455 N Se Cu Se 107.866(4) 3_565 . 104_555 N Se Cu Se 112.733(8) 102_455 . 104_555 N Se Fe Se 111.748(4) 1_555 . 2_555 N Se Fe Se 105.008(9) 1_555 . 3_555 N Se Fe Se 111.748(4) 1_555 . 4_555 N Se Fe Se 111.748(4) 2_555 . 3_555 N Se Fe Se 105.008(9) 2_555 . 4_555 N Se Fe Se 111.748(4) 3_555 . 4_555 N Se Zn Se 111.748(4) 1_555 . 2_555 N Se Zn Se 105.008(9) 1_555 . 3_555 N Se Zn Se 111.748(4) 1_555 . 4_555 N Se Zn Se 111.748(4) 2_555 . 3_555 N Se Zn Se 105.008(9) 2_555 . 4_555 N Se Zn Se 111.748(4) 3_555 . 4_555 N Se Sn Se 109.890(4) 101_445 . 102_455 N Se Sn Se 108.637(9) 101_445 . 103_555 N Se Sn Se 109.890(4) 101_445 . 104_545 N Se Sn Se 109.890(4) 102_455 . 103_555 N Se Sn Se 108.637(9) 102_455 . 104_545 N Se Sn Se 109.890(4) 103_555 . 104_545 N Cu Se Cu 112.639(8) 1_555 . 6_555 N Cu Se Fe 111.038(4) 1_555 . 1_555 N Cu Se Zn 111.038(4) 1_555 . 1_555 N Cu Se Sn 107.500(4) 1_555 . 101_554 N Cu Se Fe 111.038(4) 6_555 . 1_555 N Cu Se Zn 111.038(4) 6_555 . 1_555 N Cu Se Sn 107.500(4) 6_555 . 101_554 N Fe Se Zn 0.0 1_555 . 1_555 N Fe Se Sn 106.823(9) 1_555 . 101_554 N Zn Se Sn 106.823(9) 1_555 . 101_554 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 Cu Se 2.41872(17) . 1_555 N Cu Se 2.41872(17) . 3_565 N Cu Se 2.41872(17) . 102_455 N Cu Se 2.41872(17) . 104_555 N Fe Se 2.45291(18) . 1_555 N Fe Se 2.45291(18) . 2_555 N Fe Se 2.45291(18) . 3_555 N Fe Se 2.45291(18) . 4_555 N Zn Se 2.45291(18) . 1_555 N Zn Se 2.45291(18) . 2_555 N Zn Se 2.45291(18) . 3_555 N Zn Se 2.45291(18) . 4_555 N Sn Se 2.55985(18) . 101_445 N Sn Se 2.55985(18) . 102_455 N Sn Se 2.55985(18) . 103_555 N Sn Se 2.55985(18) . 104_545 N Se Cu 2.41872(17) . 1_555 N Se Cu 2.41872(17) . 6_555 N Se Fe 2.45291(18) . 1_555 N Se Zn 2.45291(18) . 1_555 N Se Sn 2.55985(18) . 101_554 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 1023.0 0.000978 780.14404 780.14355 1068.0 0.000936 780.31567 780.31512 1019.0 0.000981 780.48749 780.48694 1002.0 0.000998 780.65973 780.77728 1066.0 0.000938 780.83234 781.01459 1066.0 0.000938 781.00519 781.19727 1046.0 0.000956 781.17847 781.38116 1009.0 0.000991 781.35205 781.56628 1003.0 0.000997 781.52600 781.75281 973.0 0.001028 781.70026 781.94067 951.0 0.001052 781.87488 782.13025 961.0 0.001041 782.04987 782.32159 939.0 0.001065 782.22516 782.51477 946.0 0.001057 782.40076 782.71033 911.0 0.001098 782.57672 782.90826 897.0 0.001115 782.75293 783.10883 915.0 0.001093 782.92963 783.31262 867.0 0.001153 783.10657 783.51996 865.0 0.001156 783.28387 783.73132 834.0 0.001199 783.46149 783.94745 866.0 0.001155 783.63947 784.16907 886.0 0.001129 783.81769 784.39716 845.0 0.001183 783.99634 784.63306 847.0 0.001181 784.17523 784.87811 818.0 0.001222 784.35461 785.13428 860.0 0.001163 784.53412 785.40417 816.0 0.001225 784.71411 785.69104 866.0 0.001155 784.89441 785.99908 861.0 0.001161 785.07495 786.33429 875.0 0.001143 785.25586 786.70471 871.0 0.001148 785.43713 787.12152 798.0 0.001253 785.61871 787.60101 889.0 0.001125 785.80054 788.16711 884.0 0.001131 785.98273 788.85687 854.0 0.001171 786.16528 789.72882 920.0 0.001087 786.34814 790.88098 885.0 0.001130 786.53131 792.48645 844.0 0.001185 786.71484 794.87555 922.0 0.001085 786.89868 798.73602 906.0 0.001104 787.08276 805.69055 908.0 0.001101 787.26727 820.26740 957.0 0.001045 787.45197 856.36658 933.0 0.001072 787.63708 933.49646 993.0 0.001007 787.82251 947.01239 911.0 0.001098 788.00830 888.24530 840.0 0.001190 788.19427 834.93225 834.0 0.001199 788.38068 812.64362 874.0 0.001144 788.56732 803.14697 867.0 0.001153 788.75427 798.43799 830.0 0.001205 788.94159 795.82574 843.0 0.001186 789.12921 794.26898 852.0 0.001174 789.31714 793.29852 826.0 0.001211 789.50537 792.67920 841.0 0.001189 789.69391 792.28271 801.0 0.001248 789.88275 792.03436 811.0 0.001233 790.07190 791.88818 867.0 0.001153 790.26141 791.81500 809.0 0.001236 790.45117 791.79510 814.0 0.001229 790.64130 791.81525 780.0 0.001282 790.83167 791.86603 784.0 0.001276 791.02234 791.94055 770.0 0.001299 791.21332 792.03387 773.0 0.001294 791.40466 792.14227 782.0 0.001279 791.59631 792.26294 804.0 0.001244 791.78821 792.39368 720.0 0.001389 791.98041 792.53278 797.0 0.001255 792.17291 792.67883 779.0 0.001284 792.36572 792.83081 757.0 0.001321 792.55884 792.98792 822.0 0.001217 792.75226 793.14917 756.0 0.001323 792.94598 793.31439 798.0 0.001253 793.13995 793.48273 820.0 0.001220 793.33435 793.65405 784.0 0.001276 793.52893 793.82794 822.0 0.001217 793.72382 794.00391 715.0 0.001399 793.91907 794.18207 746.0 0.001340 794.11450 794.36188 796.0 0.001256 794.31036 794.54346 756.0 0.001323 794.50635 794.72650 758.0 0.001319 794.70276 794.91089 753.0 0.001328 794.89948 795.09650 777.0 0.001287 795.09637 795.28333 772.0 0.001295 795.29364 795.35468 792.0 0.001263 795.49121 795.49078 771.0 0.001297 795.68903 795.68860 810.0 0.001235 795.88715 795.88678 767.0 0.001304 796.08551 796.08514 773.0 0.001294 796.28424 796.28387 797.0 0.001255 796.48322 796.48279 825.0 0.001212 796.68250 796.68207 775.0 0.001290 796.88202 796.88165 800.0 0.001250 797.08191 797.08148 777.0 0.001287 797.28198 797.28162 719.0 0.001391 797.48236 797.48199 803.0 0.001245 797.68311 797.68268 736.0 0.001359 797.88403 797.88367 761.0 0.001314 798.08527 798.08490 797.0 0.001255 798.28680 798.28644 872.0 0.001147 798.48859 806.90802 770.0 0.001299 798.69067 807.48535 725.0 0.001379 798.89301 812.40137 720.0 0.001389 799.09570 813.22803 759.0 0.001318 799.29858 814.09894 760.0 0.001316 799.50177 815.01886 727.0 0.001376 799.70526 815.99237 703.0 0.001422 799.90894 817.02484 808.0 0.001238 800.11298 818.12256 794.0 0.001259 800.31726 819.29224 763.0 0.001311 800.52179 820.54211 804.0 0.001244 800.72668 821.88098 783.0 0.001277 800.93176 823.31927 769.0 0.001300 801.13715 824.86884 719.0 0.001391 801.34277 826.54333 736.0 0.001359 801.54865 828.35889 728.0 0.001374 801.75482 830.33386 783.0 0.001277 801.96124 832.65967 798.0 0.001253 802.16803 835.11243 787.0 0.001271 802.37494 837.72235 786.0 0.001272 802.58221 840.60614 764.0 0.001309 802.78967 843.80621 783.0 0.001277 802.99744 847.37500 787.0 0.001271 803.20551 851.37457 804.0 0.001244 803.41376 855.88312 836.0 0.001196 803.62231 860.99530 856.0 0.001168 803.83112 866.82941 849.0 0.001178 804.04022 873.53430 908.0 0.001101 804.24951 881.29907 904.0 0.001106 804.45911 890.36798 804.0 0.001244 804.66895 901.05884 924.0 0.001082 804.87903 913.79248 921.0 0.001086 805.08942 929.13647 993.0 0.001007 805.29999 947.86487 981.0 0.001019 805.51086 971.07147 1017.0 0.000983 805.72198 1000.31854 1074.0 0.000931 805.93335 1037.91479 1083.0 0.000923 806.14502 1087.37866 1164.0 0.000859 806.35687 1154.29358 1391.0 0.000719 806.56897 1247.90979 1524.0 0.000656 806.78137 1384.43860 1920.0 0.000521 806.99402 1594.28320 2067.0 0.000484 807.20691 1939.60498 2667.0 0.000375 807.41998 2563.90747 3817.0 0.0002620 807.63336 3833.13232 6105.0 0.0001638 807.84698 6601.34473 10879.0 0.0000919 808.06085 11051.97656 12351.0 0.0000810 808.27496 11613.02051 8539.0 0.0001171 808.48926 8752.09473 4640.0 0.0002155 808.70386 5196.14307 2919.0 0.0003426 808.91864 3198.48047 2466.0 0.000406 809.13379 2256.98779 2242.0 0.000446 809.34912 1773.45410 1821.0 0.000549 809.56464 1496.27075 1416.0 0.000706 809.78046 1323.40381 1135.0 0.000881 809.99640 1208.73572 1057.0 0.000946 810.21271 1129.02173 972.0 0.001029 810.42920 1071.54260 952.0 0.001050 810.64600 1028.90723 940.0 0.001064 810.86298 996.59961 881.0 0.001135 811.08020 971.76245 973.0 0.001028 811.29761 952.56171 907.0 0.001103 811.51526 937.82990 866.0 0.001155 811.73315 926.91766 910.0 0.001099 811.95129 919.65948 851.0 0.001175 812.16968 916.53595 899.0 0.001112 812.38831 919.23798 869.0 0.001151 812.60712 932.35339 881.0 0.001135 812.82623 967.56116 945.0 0.001058 813.04547 1045.74121 1033.0 0.000968 813.26501 1129.44873 969.0 0.001032 813.48474 1102.60193 997.0 0.001003 813.70471 1023.51855 849.0 0.001178 813.92493 945.64160 820.0 0.001220 814.14532 903.23547 878.0 0.001139 814.36591 881.37469 884.0 0.001131 814.58679 868.82141 842.0 0.001188 814.80792 860.76672 807.0 0.001239 815.02917 855.15155 826.0 0.001211 815.25073 850.99036 834.0 0.001199 815.47247 847.76910 846.0 0.001182 815.69440 845.18933 834.0 0.001199 815.91650 843.06946 817.0 0.001224 816.13892 841.29480 784.0 0.001276 816.36157 839.78564 826.0 0.001211 816.58435 838.48779 810.0 0.001235 816.80743 837.36145 839.0 0.001192 817.03064 836.37695 761.0 0.001314 817.25415 835.51166 802.0 0.001247 817.47778 834.74786 813.0 0.001230 817.70166 834.07178 810.0 0.001235 817.92578 833.47156 798.0 0.001253 818.15009 824.27936 789.0 0.001267 818.37457 824.17145 801.0 0.001248 818.59930 819.89514 824.0 0.001214 818.82416 820.01807 900.0 0.001111 819.04932 820.15302 836.0 0.001196 819.27466 820.29840 809.0 0.001236 819.50018 820.45258 851.0 0.001175 819.72595 820.61432 842.0 0.001188 819.95190 820.78296 794.0 0.001259 820.17804 820.95746 797.0 0.001255 820.40442 821.13715 769.0 0.001300 820.63092 821.32153 793.0 0.001261 820.85767 821.50995 810.0 0.001235 821.08466 821.70203 755.0 0.001325 821.31177 821.89752 861.0 0.001161 821.53912 822.09607 806.0 0.001241 821.76666 822.29742 789.0 0.001267 821.99438 822.50128 788.0 0.001269 822.22229 822.70776 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1012.36017 996.0 0.001004 992.60181 1011.76813 998.0 0.001002 992.69849 1011.66620 1015.0 0.000985 992.79474 1011.93390 999.0 0.001001 992.89050 1012.49628 969.0 0.001032 992.98578 1013.31866 1020.0 0.000980 993.08057 1014.36530 1011.0 0.000989 993.17487 1015.64056 1000.0 0.001000 993.26862 1017.15240 1059.0 0.000944 993.36206 1018.92133 1031.0 0.000970 993.45483 1020.97675 1049.0 0.000953 993.54730 1023.36066 1066.0 0.000938 993.63922 1026.12854 1085.0 0.000922 993.73059 1029.35413 1020.0 0.000980 993.82159 1033.13098 1057.0 0.000946 993.91199 1037.58435 1020.0 0.000980 994.00195 1042.89038 1023.0 0.000978 994.09149 1049.24609 993.0 0.001007 994.18048 1056.96350 1028.0 0.000973 994.26898 1066.46277 1093.0 0.000915 994.35699 1078.33752 1080.0 0.000926 994.44458 1093.44568 1082.0 0.000924 994.53162 1113.08679 1164.0 0.000859 994.61823 1139.20886 1118.0 0.000894 994.70428 1174.73328 1181.0 0.000847 994.78992 1223.88892 1254.0 0.000797 994.87506 1292.18506 1337.0 0.000748 994.95966 1384.47290 1452.0 0.000689 995.04376 1498.09692 1512.0 0.000661 995.12744 1614.80005 1699.0 0.000589 995.21057 1717.00854 1790.0 0.000559 995.29321 1812.49365 1910.0 0.000524 995.37537 1893.90991 2120.0 0.000472 995.45709 1910.34204 2089.0 0.000479 995.53827 1844.60376 1776.0 0.000563 995.61896 1749.20398 1564.0 0.000639 995.69916 1664.20471 1630.0 0.000613 995.77887 1579.28528 1591.0 0.000629 995.85809 1481.86157 1348.0 0.000742 995.93677 1388.17517 1245.0 0.000803 996.01495 1314.25183 1234.0 0.000810 996.09271 1260.13843 1173.0 0.000853 996.16992 1219.06641 1118.0 0.000894 996.24670 1185.63879 1187.0 0.000842 996.32294 1157.84045 1057.0 0.000946 996.39868 1135.07336 1034.0 0.000967 996.47394 1115.84033 1086.0 0.000921 996.54865 1098.55603 1072.0 0.000933 996.62286 1082.84607 989.0 0.001011 996.69666 1069.36853 1027.0 0.000974 996.76984 1058.52869 1065.0 0.000939 996.84253 1049.99487 961.0 0.001041 996.91479 1043.25354 1048.0 0.000954 996.98657 1037.83862 1097.0 0.000912 997.05780 1033.44165 947.0 0.001056 997.12848 1029.80347 959.0 0.001043 997.19879 1026.75024 1075.0 0.000930 997.26849 1024.14282 1033.0 0.000968 997.33771 1021.92163 1000.0 0.001000 997.40643 1020.00201 1013.0 0.000987 997.47461 1018.32416 1017.0 0.000983 997.54230 1016.86414 1027.0 0.000974 997.60950 1015.56287 948.0 0.001055 997.67621 1014.43445 1005.0 0.000995 997.74243 1013.44000 968.0 0.001033 997.80811 1012.56506 1008.0 0.000992 997.87329 1011.78906 1027.0 0.000974 997.93793 1011.12585 1050.0 0.000952 998.00214 1010.56439 989.0 0.001011 998.06573 1010.10791 1019.0 0.000981 998.12885 1009.76154 966.0 0.001035 998.19153 1009.52045 984.0 0.001016 998.25366 1009.34442 1020.0 0.000980 998.31525 1009.15363 1018.0 0.000982 998.37634 1008.88934 1025.0 0.000976 998.43695 1008.56042 1031.0 0.000970 998.49707 1008.22479 1048.0 0.000954 998.55658 1007.92383 1005.0 0.000995 998.61566 1007.64178 1030.0 0.000971 998.67413 1007.32916 1010.0 0.000990 998.73224 1006.95148 1000.0 0.001000 998.78979 1006.54761 957.0 0.001045 998.84674 1006.18396 981.0 0.001019 998.90320 1005.87817 952.0 0.001050 998.95917 1005.60345 1007.0 0.000993 999.01465 1005.33942 987.0 0.001013 999.06958 1005.09668 1022.0 0.000978 999.12396 1004.88934 1046.0 0.000956 999.17792 1004.73242 955.0 0.001047 999.23132 1004.59332 1044.0 0.000958 999.28418 1004.47687 949.0 0.001054 999.33655 1004.38568 991.0 0.001009 999.38831 1004.31354 1044.0 0.000958 999.43970 1004.26550 1000.0 0.001000 999.49048 1004.22461 1079.0 0.000927 999.54077 1004.20074 954.0 0.001048 999.59052 1004.19263 970.0 0.001031 999.63977 1004.17877 942.0 0.001062 999.68848 1004.20447 973.0 0.001028 999.73669 1004.24921 1005.0 0.000995 999.78436 1004.31494 1058.0 0.000945 999.83148 1004.39417 1001.0 0.000999 999.87811 1004.51385 1006.0 0.000994 999.92426 1004.66852 966.0 0.001035 999.96979 1004.86658 1022.0 0.000978 1000.01489 1005.11951 1025.0 0.000976 1000.05945 1005.44379 1057.0 0.000946 1000.10345 1005.86298 943.0 0.001060 1000.14697 1006.41235 996.0 0.001004 1000.18988 1007.14398 991.0 0.001009 1000.23236 1008.13611 965.0 0.001036 1000.27423 1009.50159 982.0 0.001018 1000.31561 1011.39630 1020.0 0.000980 1000.35651 1014.00201 1035.0 0.000966 1000.39685 1017.42084 947.0 0.001056 1000.43665 1021.34851 1015.0 0.000985 1000.47589 1024.62085 1064.0 0.000940 1000.51465 1025.73755 1038.0 0.000963 1000.55292 1024.74866 1006.0 0.000994 1000.59064 1023.77161 1050.0 0.000952 1000.62775 1022.51544 1010.0 0.000990 1000.66437 1021.14539 1010.0 0.000990 1000.70050 1019.12616 1011.0 0.000989 1000.73608 1016.81494 1072.0 0.000933 1000.77112 1015.46783 1002.0 0.000998 1000.80566 1014.26105 1064.0 0.000940 1000.83966 1013.80933 971.0 0.001030 1000.87311 1014.10321 1054.0 0.000949 1000.90607 1015.17194 1044.0 0.000958 1000.93842 1017.20636 1109.0 0.000902 1000.97028 1019.84045 1026.0 0.000975 1001.00159 1022.66730 1055.0 0.000948 1001.03235 1024.58887 1079.0 0.000927 1001.06262 1024.96460 1011.0 0.000989 1001.09241 1024.44080 1021.0 0.000979 1001.12158 1023.48419 1111.0 0.000900 1001.15027 1022.45203 1022.0 0.000978 1001.17834 1020.67999 1007.0 0.000993 1001.20593 1017.85693 1010.0 0.000990 1001.23303 1015.44836 1046.0 0.000956 1001.25952 1013.44238 993.0 0.001007 1001.28552 1011.68878 985.0 0.001015 1001.31097 1010.21399 999.0 0.001001 1001.33588 1008.80853 1045.0 0.000957 1001.36023 1007.95789 1053.0 0.000950 1001.38409 1007.34546 1034.0 0.000967 1001.40735 1006.91205 1003.0 0.000997 1001.43018 1006.59198 1030.0 0.000971 1001.45239 1006.37079 1067.0 0.000937 1001.47400 1006.25842 966.0 0.001035 1001.49518 1006.21814 974.0 0.001027 1001.51575 1006.23535 998.0 0.001002 1001.53583 1006.32159 1018.0 0.000982 1001.55536 1006.50201 1059.0 0.000944 1001.57434 1006.78351 979.0 0.001021 1001.59283 1007.19720 978.0 0.001022 1001.61072 1007.78882 1070.0 0.000935 1001.62805 1008.61255 1040.0 0.000962 1001.64490 1009.70697 1025.0 0.000976 1001.66113 1011.00873 1060.0 0.000943 1001.67688 1012.21051 993.0 0.001007 1001.69208 1012.81067 998.0 0.001002 1001.70679 1012.64276 1047.0 0.000955 1001.72089 1012.13159 1061.0 0.000943 1001.73444 1011.65533 1020.0 0.000980 1001.74744 1011.22626 992.0 0.001008 1001.75995 1010.62030 996.0 0.001004 1001.77185 1009.80634 958.0 0.001044 1001.78326 1008.98932 1016.0 0.000984 1001.79413 1008.31219 1018.0 0.000982 1001.80444 1007.83307 951.0 0.001052 1001.81421 1007.48938 1080.0 0.000926 1001.82336 1007.26233 1026.0 0.000975 1001.83203 1007.12030 1017.0 0.000983 1001.84015 1007.04028 1022.0 0.000978 1001.84778 1007.01593 1013.0 0.000987 1001.85480 1007.01654 1005.0 0.000995 1001.86127 1007.04449 984.0 0.001016 1001.86719 1007.09473 997.0 0.001003 1001.87262 1007.16333 989.0 0.001011 1001.87744 1007.24835 950.0 0.001053 1001.88171 1007.34760 1027.0 0.000974 1001.88550 1007.46057 1057.0 0.000946 1001.88867 1007.58600 1053.0 . . . 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 12498.137 1032.734 0.00 4.02543 10.28 1 1 0 2 o 10595.928 1032.734 0.00 4.02543 4.37 1 1 2 1 o 102574.98 105045.13 -44.77 3.28149 100.00 1 1 2 2 o 101737.53 105045.13 -44.77 3.28149 49.32 1 0 3 1 o 597.045 2417.119 180.00 3.14733 0.82 1 0 3 2 o 415.098 2417.119 180.00 3.14733 0.32 2 0 0 1 o -86.841 5.437 0.00 2.84641 0.00 2 0 0 2 o -86.841 5.437 0.00 2.84641 0.00 0 0 4 1 o -72.597 18.832 0.00 2.83279 0.00 0 0 4 2 o -72.597 18.832 0.00 2.83279 0.00 2 0 2 1 o -160.020 2054.489 0.00 2.54346 0.32 2 0 2 2 o -354.782 2054.489 0.00 2.54346 0.10 2 1 1 1 o 401.946 2251.282 -160.20 2.48398 0.75 2 1 1 2 o 37.656 2251.282 -160.20 2.48398 0.16 1 1 4 1 o -423.609 1874.071 53.22 2.31665 0.00 1 1 4 2 o -423.609 1874.071 53.22 2.31665 0.00 2 1 3 1 o -149.535 891.012 -155.16 2.11111 0.02 2 1 3 2 o 96.921 891.012 -155.16 2.11111 0.12 1 0 5 1 o 253.872 1657.500 180.00 2.10553 0.21 1 0 5 2 o 512.054 1657.500 180.00 2.10553 0.16 2 2 0 1 o 155608.52 149804.25 0.00 2.01272 28.67 2 0 4 1 o 153896.13 148140.58 0.00 2.00788 56.43 2 2 0 2 o 155563.81 149804.25 0.00 2.01272 14.26 2 0 4 2 o 153749.13 148140.58 0.00 2.00788 28.05 2 2 2 2 o 495.626 77.131 -13.35 1.89659 0.14 0 0 6 1 o 10491.346 5190.342 0.00 1.88853 0.99 0 0 6 2 o 11079.016 5190.342 0.00 1.88853 0.52 2 2 2 1 o 697.366 77.131 -13.35 1.89659 0.35 3 0 1 1 o 6081.930 2829.481 180.00 1.87154 2.18 3 0 1 2 o 6928.870 2829.481 180.00 1.87154 1.23 3 1 0 1 o 2213.136 502.206 0.00 1.80023 0.85 3 1 0 2 o 2407.680 502.206 0.00 1.80023 0.46 3 1 2 1 o 76529.23 63815.63 44.58 1.71570 41.81 3 1 2 2 o 72813.14 63815.63 44.58 1.71570 19.72 1 1 6 1 o 70417.70 62443.77 44.06 1.70972 19.01 2 1 5 1 o 854.792 966.174 149.87 1.69275 0.58 1 1 6 2 o 65717.73 62443.77 44.06 1.70972 8.78 2 1 5 2 o 851.408 966.174 149.87 1.69275 0.29 3 0 3 1 o 76.359 97.847 180.00 1.69564 0.05 3 0 3 2 o 77.886 97.847 180.00 1.69564 0.02 2 2 4 1 o 151.768 10.626 5.66 1.64074 0.06 2 2 4 2 o 192.091 10.626 5.66 1.64074 0.04 2 0 6 1 o 646.099 434.127 180.00 1.57366 0.13 2 0 6 2 o 972.525 434.127 180.00 1.57366 0.11 3 2 1 1 o 956.681 328.433 134.26 1.56380 0.52 3 2 1 2 o 1170.789 328.433 134.26 1.56380 0.31 1 0 7 1 o 2010.696 513.688 180.00 1.55702 0.53 1 0 7 2 o 2668.478 513.688 180.00 1.55702 0.34 3 1 4 1 o 1865.417 1348.895 -50.32 1.51938 1.06 3 1 4 2 o 1294.472 1348.895 -50.32 1.51938 0.39 3 2 3 1 o 3958.847 2565.616 168.21 1.45675 1.81 3 0 5 1 o 389.988 240.016 180.00 1.45491 0.11 3 2 3 2 o 3542.230 2565.616 168.21 1.45675 0.81 3 0 5 2 o 341.426 240.016 180.00 1.45491 0.05 4 0 0 1 o 97598.59 101690.27 0.00 1.42321 9.23 4 0 0 2 o 93272.05 101690.27 0.00 1.42321 4.37 0 0 8 1 o 83723.05 97380.26 0.00 1.41640 3.88 0 0 8 2 o 72426.38 97380.26 0.00 1.41640 1.64 2 2 6 1 o 1261.309 3710.458 1.56 1.37720 0.39 4 0 2 2 o -115.427 60.464 0.00 1.38032 0.02 2 2 6 2 o 1995.081 3710.458 1.56 1.37720 0.26 4 0 2 1 o -248.983 60.464 0.00 1.38032 0.00 4 1 1 1 o 772.031 1105.479 133.42 1.37058 0.34 4 1 1 2 o 869.492 1105.479 133.42 1.37058 0.19 2 1 7 1 o 1045.486 1320.221 167.75 1.36600 0.48 2 1 7 2 o 979.085 1320.221 167.75 1.36600 0.22 3 3 0 1 o 1104.782 601.854 0.00 1.34181 0.15 3 3 0 2 o 1088.493 601.854 0.00 1.34181 0.07 1 1 8 1 o 4057.663 3158.605 -67.95 1.33610 0.80 1 1 8 2 o 3124.635 3158.605 -67.95 1.33610 0.31 3 3 2 1 o 41606.00 44701.77 -45.13 1.30569 6.78 3 1 6 1 o 42901.78 43757.87 -44.61 1.30305 14.00 3 3 2 2 o 44022.47 44701.77 -45.13 1.30569 3.59 3 1 6 2 o 41696.67 43757.87 -44.61 1.30305 6.76 4 1 3 1 o 1240.744 1494.620 150.00 1.29678 0.50 3 2 5 1 o 1386.710 1784.173 -161.78 1.29549 0.56 4 1 3 2 o 1037.186 1494.620 150.00 1.29678 0.21 3 2 5 2 o 1148.406 1784.173 -161.78 1.29549 0.23 4 2 0 1 o -11.620 0.871 180.00 1.27295 0.02 4 0 4 1 o 21.589 0.152 0.00 1.27173 0.02 4 2 0 2 o 37.812 0.871 180.00 1.27295 0.01 4 0 4 2 o -3.356 0.152 0.00 1.27173 0.01 2 0 8 1 o -6.872 19.212 0.00 1.26807 0.01 2 0 8 2 o -69.515 19.212 0.00 1.26807 0.00 4 2 2 1 o 632.190 1045.830 5.63 1.24199 0.38 4 2 2 2 o 1409.695 1045.830 5.63 1.24199 0.32 3 0 7 1 o 4740.699 2174.561 -180.00 1.23153 0.81 1 0 9 1 o 1174.468 543.092 180.00 1.22931 0.22 3 0 7 2 o 4205.173 2174.561 -180.00 1.23153 0.36 1 0 9 2 o 1063.611 543.092 180.00 1.22931 0.10 3 3 4 1 o 2237.122 843.943 56.28 1.21265 0.41 3 3 4 2 o 1281.370 843.943 56.28 1.21265 0.13