data_global _chemical_name_mineral 'Kogarkoite' loop_ _publ_author_name 'Fanfani L' 'Giuseppetti G' 'Tadini C' 'Zanazzi P F' _journal_name_full 'Mineralogical Magazine' _journal_volume 43 _journal_year 1980 _journal_page_first 753 _journal_page_last 759 _publ_section_title ; The crystal structure of kogarkoite, Na3SO4F ; _database_code_amcsd 0014471 _chemical_compound_source 'Mt Princeton, Colorado, USA' _chemical_formula_sum 'Na3 S O4 F' _cell_length_a 18.0790 _cell_length_b 6.958 _cell_length_c 11.443 _cell_angle_alpha 90 _cell_angle_beta 107.71 _cell_angle_gamma 90 _cell_volume 1371.239 _exptl_crystal_density_diffrn 2.674 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 0.50000 0.00000 0.50000 0.01646 Na2 0.34940 0.25000 0.30090 0.02102 Na3 0.11660 0.25000 0.87320 0.01735 Na4 0.61490 0.25000 0.39740 0.01583 Na5 0.85190 0.25000 0.81600 0.01469 Na6 0.39340 0.25000 0.90580 0.01912 Na7 0.00000 0.00000 0.00000 0.01570 Na8 0.89320 0.25000 0.43800 0.01583 Na9 0.27900 0.02740 0.02960 0.01393 Na10 0.46510 0.01800 0.19000 0.01748 Na11 0.24470 0.00080 0.73300 0.01583 Na12 0.77370 0.02220 0.55100 0.01672 Na13 0.97000 0.02330 0.70840 0.01545 S1 0.16190 0.25000 0.19310 0.00747 S2 0.59700 0.25000 0.08210 0.00849 S3 0.65370 0.25000 0.70220 0.00735 S4 0.08490 0.25000 0.54290 0.00823 S5 0.37490 0.25000 0.61200 0.00836 S6 0.86970 0.25000 0.11940 0.00735 O1 0.11290 0.07730 0.17870 0.01722 O2 0.64580 0.07680 0.09450 0.01748 O3 0.65320 0.07640 0.77560 0.01646 O4 0.13340 0.07680 0.55350 0.01608 O5 0.20210 0.25000 0.09910 0.01748 O6 0.55980 0.25000 0.17960 0.01710 O7 0.72420 0.25000 0.66320 0.01836 O8 0.04750 0.25000 0.64060 0.01887 O9 0.21960 0.25000 0.31640 0.01735 O10 0.53690 0.25000 0.96160 0.02229 O11 0.58380 0.25000 0.59490 0.01874 O12 0.02440 0.25000 0.42230 0.02026 O13 0.91810 0.07710 0.12820 0.01887 O14 0.80790 0.25000 0.00030 0.01583 O15 0.83440 0.25000 0.21950 0.01849 O16 0.37470 0.07820 0.53740 0.02305 O17 0.44300 0.25000 0.72030 0.03597 O18 0.30440 0.25000 0.65030 0.03673 F1 0.47880 0.25000 0.35660 0.01393 F2 0.37760 0.25000 0.09350 0.01330 F3 0.23760 0.25000 0.86310 0.01406 F4 0.99010 0.25000 0.87600 0.01241 F5 0.74270 0.25000 0.39450 0.01431 F6 0.87550 0.25000 0.62710 0.01241 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na1 0.01503 0.01521 0.01866 -0.00243 0.00476 0.00231 Na2 0.01503 0.01766 0.03130 0.00000 0.00856 0.00000 Na3 0.01202 0.01398 0.02528 0.00000 0.00571 0.00000 Na4 0.01352 0.01570 0.01806 0.00000 0.00571 0.00000 Na5 0.01653 0.01472 0.01385 0.00000 0.00571 0.00000 Na6 0.02554 0.01521 0.01866 0.00000 0.00951 0.00000 Na7 0.01803 0.01545 0.01445 0.00121 0.00571 0.00384 Na8 0.02104 0.01251 0.01565 0.00000 0.00761 0.00000 Na9 0.01352 0.01423 0.01324 0.00000 0.00476 0.00077 Na10 0.01503 0.01619 0.02348 0.00061 0.00761 0.00115 Na11 0.01803 0.01545 0.01445 -0.00243 0.00571 -0.00231 Na12 0.01953 0.01545 0.01806 0.00121 0.00856 0.00231 Na13 0.01653 0.01423 0.01746 0.00061 0.00666 0.00077 S1 0.00751 0.00687 0.00903 0.00000 0.00380 0.00000 S2 0.00751 0.00907 0.00903 0.00000 0.00285 0.00000 S3 0.00751 0.00736 0.00722 0.00000 0.00190 0.00000 S4 0.00902 0.00736 0.00963 0.00000 0.00380 0.00000 S5 0.00902 0.00785 0.00903 0.00000 0.00380 0.00000 S6 0.00751 0.00736 0.00783 0.00000 0.00285 0.00000 O1 0.01803 0.01104 0.02408 -0.00607 0.00856 -0.00115 O2 0.01953 0.00981 0.02468 0.00486 0.00856 -0.00154 O3 0.01953 0.01251 0.01686 -0.00182 0.00571 0.00538 O4 0.01653 0.00957 0.02348 0.00364 0.00856 -0.00038 O5 0.02104 0.01790 0.01866 0.00000 0.01427 0.00000 O6 0.01653 0.02330 0.01445 0.00000 0.00951 0.00000 O7 0.01503 0.01962 0.02588 0.00000 0.01427 0.00000 O8 0.02404 0.01889 0.02107 0.00000 0.01712 0.00000 O9 0.01653 0.01987 0.01204 0.00000 -0.00095 0.00000 O10 0.01503 0.03311 0.01084 0.00000 -0.00190 0.00000 O11 0.01653 0.01766 0.01445 0.00000 -0.00476 0.00000 O12 0.01803 0.02355 0.01385 0.00000 -0.00285 0.00000 O13 0.01953 0.01349 0.02288 0.00728 0.00571 0.00077 O14 0.01352 0.02207 0.00963 0.00000 -0.00095 0.00000 O15 0.01953 0.02502 0.01505 0.00000 0.00951 0.00000 O16 0.03306 0.01275 0.02588 -0.00061 0.01236 -0.00730 O17 0.03155 0.03679 0.02649 0.00000 -0.01141 0.00000 O18 0.03306 0.02183 0.07344 0.00000 0.04280 0.00000 F1 0.01202 0.01790 0.01144 0.00000 0.00380 0.00000 F2 0.01352 0.01177 0.01324 0.00000 0.00190 0.00000 F3 0.01503 0.01496 0.01324 0.00000 0.00571 0.00000 F4 0.01202 0.01177 0.01324 0.00000 0.00380 0.00000 F5 0.01653 0.01373 0.01385 0.00000 0.00571 0.00000 F6 0.01352 0.01447 0.00963 0.00000 0.00380 0.00000