#------------------------------------------------------------------------------ #$Date: 2023-05-10 18:44:19 +0100 (Wed, 10 May 2023) $ #$Revision: 283658 $ #$URL: svn://www.crystallography.net/cod/cif/9/01/76/9017672.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9017672 loop_ _publ_author_name 'Bindi, L.' 'Biagioni, C.' 'Ceccantini, L.' 'Batoni, M.' 'Menchetti, S.' _publ_section_title ; Coquandite, Sb6+xO8+x(SO4)(OH)x*(H2O)1-x (x=0.3), from the Cetine mine, Tuscany, Italy: crystal structure and revision of the chemical formula ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 871 _journal_page_last 888 _journal_volume 78 _journal_year 2014 _chemical_compound_source 'Cetine mine, Tuscany, Italy' _chemical_formula_sum 'H8.5 O66.5 S5 Sb31.5' _chemical_name_mineral Coquandite _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.152 _cell_angle_beta 119.266 _cell_angle_gamma 92.624 _cell_formula_units_Z 2 _cell_length_a 11.4292 _cell_length_b 29.772 _cell_length_c 11.2989 _cell_volume 3346.441 _database_code_amcsd 0020507 _exptl_crystal_density_diffrn 5.030 _cod_data_source_file inputs/fixed/downloads/18/18579.cif _cod_data_source_block 18579 _cod_original_formula_sum 'Sb31.5 S5 O66.5 H8.5' _cod_database_code 9017672 loop_ _space_group_symop_operation_xyz x,y,z -x,-y,-z 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 Sb1 0.02550 0.02620 0.02380 0.00170 0.01280 0.00160 Sb2 0.02610 0.02640 0.02350 0.00150 0.01300 0.00140 Sb3 0.02730 0.02790 0.02510 0.00180 0.01380 0.00150 Sb4 0.02780 0.02800 0.02490 0.00170 0.01370 0.00160 Sb5 0.02940 0.02990 0.02640 0.00190 0.01450 0.00200 Sb6 0.02760 0.02840 0.02520 0.00170 0.01390 0.00180 Sb7 0.02280 0.02340 0.02080 0.00150 0.01160 0.00140 Sb8 0.02180 0.02230 0.01950 0.00150 0.01060 0.00100 Sb9 0.02360 0.02390 0.02070 0.00160 0.01130 0.00080 Sb10 0.02310 0.02360 0.02100 0.00160 0.01160 0.00110 Sb11 0.02360 0.02400 0.02070 0.00140 0.01170 0.00100 Sb12 0.02440 0.02450 0.02230 0.00180 0.01220 0.00080 Sb13 0.02410 0.02450 0.02140 0.00180 0.01230 0.00170 Sb14 0.02540 0.02550 0.02340 0.00180 0.01280 0.00130 Sb15 0.02440 0.02440 0.02110 0.00160 0.01210 0.00110 Sb16 0.02600 0.02620 0.02310 0.00190 0.01280 0.00110 Sb17 0.02770 0.02830 0.02470 0.00170 0.01390 0.00150 Sb18 0.02940 0.02990 0.02600 0.00200 0.01430 0.00150 Sb19 0.02970 0.02960 0.02670 0.00190 0.01480 0.00150 Sb20 0.02450 0.02480 0.02190 0.00150 0.01210 0.00080 Sb21 0.02870 0.02890 0.02570 0.00180 0.01440 0.00110 Sb22 0.03000 0.03010 0.02720 0.00200 0.01530 0.00170 Sb23 0.02220 0.02240 0.01980 0.00140 0.01130 0.00090 Sb24 0.02090 0.02110 0.01920 0.00150 0.01060 0.00130 Sb25 0.02300 0.02270 0.02070 0.00150 0.01170 0.00130 Sb26 0.02830 0.02870 0.02580 0.00180 0.01400 0.00090 Sb27 0.02240 0.02250 0.02020 0.00140 0.01100 0.00080 Sb28 0.02170 0.02180 0.01940 0.00140 0.01090 0.00120 Sb29 0.02440 0.02410 0.02170 0.00170 0.01190 0.00130 Sb30a 0.03010 0.03040 0.02570 0.00220 0.01420 0.00150 Sb30b 0.02430 0.02480 0.02200 0.00130 0.01220 0.00140 Sb31 0.02830 0.02810 0.02510 0.00190 0.01410 0.00140 Sb32 0.02870 0.02800 0.02530 0.00140 0.01460 0.00040 S1 0.02600 0.02600 0.02600 0.00150 0.01300 0.00060 S2 0.02400 0.02500 0.02500 0.00070 0.01200 -0.00040 S3 0.03300 0.03200 0.03100 0.00200 0.01700 0.00190 S4 0.02800 0.02600 0.02700 0.00180 0.01500 0.00130 S5 0.03000 0.02900 0.02800 0.00080 0.01500 0.00140 O1 0.04800 0.04600 0.05800 0.00400 0.03000 0.00700 O2 0.04700 0.04900 0.03300 0.00900 0.02200 0.01200 O3 0.04900 0.04900 0.04800 0.00300 0.02300 0.00400 O4 0.04900 0.04700 0.04700 0.00300 0.02500 0.00300 O5 0.03900 0.03600 0.03700 0.00200 0.02000 0.00700 O6 0.03700 0.03800 0.03000 0.00300 0.01500 0.00300 O7 0.04300 0.04900 0.03900 0.00200 0.02100 0.00100 O8 0.04400 0.04000 0.03800 0.00600 0.02400 0.01100 O9 0.05400 0.04400 0.06100 0.00500 0.03000 -0.00700 O10 0.04800 0.05600 0.04600 0.00200 0.02700 -0.00100 O11 0.05300 0.05300 0.04200 0.00100 0.02200 0.00000 O12 0.05200 0.04400 0.04200 0.00200 0.02500 -0.00400 O13 0.04800 0.05000 0.05200 0.00300 0.02600 0.00700 O14 0.04800 0.03700 0.04500 0.00200 0.02900 0.00000 O15 0.05600 0.04400 0.04600 0.00200 0.02600 0.00800 O16 0.05400 0.05400 0.05700 -0.00600 0.03500 0.01000 O17 0.06200 0.05600 0.04800 -0.01200 0.03200 -0.00300 O18 0.05000 0.04800 0.03400 0.00200 0.02000 0.00300 O19 0.05000 0.05800 0.05700 -0.00400 0.03500 0.00400 O20 0.04800 0.04300 0.04800 0.00100 0.03000 0.00100 O21 0.04000 0.05100 0.03200 0.00200 0.01800 -0.00200 O22 0.04300 0.05100 0.03100 -0.00200 0.02200 -0.00200 O23 0.04900 0.04500 0.04700 0.00200 0.03100 0.00300 O24 0.04500 0.04700 0.03900 0.00300 0.02100 -0.00600 O25 0.04600 0.05000 0.03800 0.00400 0.02200 0.00200 O26 0.05200 0.03900 0.02300 0.00900 0.02300 0.00400 O27 0.06600 0.04800 0.04100 -0.00200 0.03300 -0.00200 O28 0.04300 0.04300 0.03800 -0.00100 0.02100 0.00000 O29 0.04500 0.04900 0.04200 0.00300 0.01900 -0.00200 O30 0.04200 0.04300 0.04800 0.00400 0.02600 -0.00500 O31 0.04300 0.04300 0.03200 0.00200 0.01800 0.00400 O32 0.04600 0.04200 0.03900 -0.00100 0.02500 -0.00800 O33 0.05100 0.04400 0.03800 0.00600 0.02300 0.01100 O34 0.04300 0.03900 0.04700 0.00500 0.02600 0.00000 O35 0.03900 0.04400 0.03700 -0.00100 0.02000 -0.00100 O36 0.04300 0.04400 0.04500 0.00200 0.02700 0.00200 O37 0.04800 0.04400 0.04100 0.00200 0.02300 0.00000 O38 0.03400 0.04400 0.03200 0.00200 0.00600 0.00100 O39 0.04600 0.04700 0.05400 0.00700 0.02900 0.00000 O40 0.04100 0.04200 0.04000 0.00400 0.01900 0.00400 O41 0.04800 0.05400 0.04400 0.00300 0.02500 0.01100 O42 0.05300 0.04000 0.02900 -0.00200 0.02800 0.00200 O43 0.04100 0.04000 0.04500 0.00900 0.01300 0.01900 O44 0.04900 0.05000 0.04400 0.00300 0.02300 0.00300 O-H44 0.04900 0.05000 0.04400 0.00300 0.02300 0.00300 O45 0.06000 0.04900 0.03100 0.00200 0.02400 0.00300 O46 0.04500 0.05000 0.04200 0.00800 0.02800 0.00200 O47 0.06300 0.05200 0.03100 -0.00400 0.03100 0.00200 O48 0.04200 0.04500 0.03600 0.00200 0.02100 0.00500 O49 0.04000 0.03900 0.04600 0.00400 0.02400 0.00600 O50 0.05800 0.05100 0.02700 0.01500 0.02900 0.01000 O51 0.04400 0.05000 0.03100 0.00000 0.02000 0.01100 O52 0.05000 0.04600 0.04300 0.00200 0.02800 0.00600 O53 0.04500 0.04400 0.04300 0.00200 0.02500 0.00100 O54 0.04900 0.04600 0.04600 0.00200 0.02600 0.00000 O55 0.05600 0.03900 0.01600 -0.00100 0.01500 0.00400 O56 0.03500 0.04300 0.03400 0.00000 0.01600 -0.00300 O57 0.04100 0.04300 0.03800 0.00000 0.02200 0.00200 O58 0.04900 0.04700 0.04800 0.00300 0.02700 0.00100 O59 0.04600 0.04600 0.02900 0.00000 0.01600 0.00500 O60 0.04700 0.04800 0.04800 0.00400 0.01700 0.00200 O61 0.04900 0.04900 0.04300 0.00600 0.02300 0.00200 O62 0.04200 0.05300 0.04600 0.00100 0.02600 -0.00600 Wat63 0.04500 0.04500 0.06000 0.00000 0.02100 -0.00500 O-H64 0.04900 0.04500 0.04600 0.00200 0.01900 0.00600 Wat65 0.05300 0.04300 0.05100 0.00500 0.03000 0.00600 Wat66 0.05500 0.05400 0.03900 0.00800 0.02100 0.00700 Wat67 0.05200 0.04500 0.04100 0.00100 0.02300 0.00100 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_type_symbol _atom_site_attached_hydrogens Sb1 0.79855 0.05344 0.57964 1.00000 0.02490 Sb 0 Sb2 0.47237 0.05297 0.27550 1.00000 0.02490 Sb 0 Sb3 0.43496 0.06298 0.92130 1.00000 0.02640 Sb 0 Sb4 0.08071 0.06620 0.24726 1.00000 0.02660 Sb 0 Sb5 0.77062 0.07329 0.91580 1.00000 0.02820 Sb 0 Sb6 0.73778 0.06416 0.20723 1.00000 0.02660 Sb 0 Sb7 0.08464 0.05013 0.56753 1.00000 0.02190 Sb 0 Sb8 0.35068 0.16394 0.03202 1.00000 0.02100 Sb 0 Sb9 0.31797 0.16912 0.37710 1.00000 0.02260 Sb 0 Sb10 0.69723 0.17244 0.71694 1.00000 0.02220 Sb 0 Sb11 0.72270 0.18742 0.03575 1.00000 0.02240 Sb 0 Sb12 0.03938 0.17742 0.07858 1.00000 0.02340 Sb 0 Sb13 0.98371 0.15290 0.71995 1.00000 0.02280 Sb 0 Sb14 0.63954 0.15770 0.32996 1.00000 0.02440 Sb 0 Sb15 0.03785 0.16962 0.44655 1.00000 0.02290 Sb 0 Sb16 0.34543 0.18622 0.71256 1.00000 0.02480 Sb 0 Sb17 0.27806 0.27115 0.88901 1.00000 0.02680 Sb 0 Sb18 0.89645 0.25541 0.51073 1.00000 0.02810 Sb 0 Sb19 0.63086 0.27205 0.21556 1.00000 0.02830 Sb 0 Sb20 0.20795 0.27929 0.51048 1.00000 0.02340 Sb 0 Sb21 0.95548 0.27089 0.83956 1.00000 0.02730 Sb 0 Sb22 0.63467 0.28567 0.89309 1.00000 0.02850 Sb 0 Sb23 0.22172 0.27846 0.16132 1.00000 0.02110 Sb 0 Sb24 0.49569 0.38869 0.64627 1.00000 0.02010 Sb 0 Sb25 0.14373 0.38357 0.63175 1.00000 0.02170 Sb 0 Sb26 0.82635 0.38804 0.96463 1.00000 0.02730 Sb 0 Sb27 0.81693 0.37931 0.32088 1.00000 0.02150 Sb 0 Sb28 0.49639 0.39326 0.31382 1.00000 0.02060 Sb 0 Sb29 0.14634 0.38466 0.96155 1.00000 0.02310 Sb 0 Sb30a 0.77910 0.38202 0.63680 0.50000 0.02850 Sb 0 Sb30b 0.86550 0.37848 0.66230 0.50000 0.02330 Sb 0 Sb31 0.49500 0.50471 0.18228 1.00000 0.02670 Sb 0 Sb32 0.47900 0.48284 0.48320 0.50000 0.02670 Sb 0 S1 0.13050 0.04252 0.93910 1.00000 0.02550 S 0 S2 0.43120 0.06938 0.57340 1.00000 0.02460 S 0 S3 0.56030 0.27283 0.51800 1.00000 0.03090 S 0 S4 0.50040 0.38608 0.99220 1.00000 0.02650 S 0 S5 0.14210 0.40027 0.29410 1.00000 0.02890 S 0 O1 0.25000 0.06910 0.95220 1.00000 0.04900 O 0 O2 0.04320 0.07260 0.95960 1.00000 0.04200 O 0 O3 0.06040 0.01950 0.80330 1.00000 0.04900 O 0 O4 0.17900 0.00920 0.04110 1.00000 0.04700 O 0 O5 0.50960 0.08320 0.71400 1.00000 0.03600 O 0 O6 0.31940 0.09850 0.50390 1.00000 0.03600 O 0 O7 0.37620 0.02380 0.56500 1.00000 0.04400 O 0 O8 0.51540 0.07400 0.50660 1.00000 0.03800 O 0 O9 0.61330 0.29130 0.65660 1.00000 0.05200 O 0 O10 0.43640 0.24430 0.48110 1.00000 0.04900 O 0 O11 0.53040 0.30920 0.42500 1.00000 0.05000 O 0 O12 0.66290 0.24600 0.51390 1.00000 0.04500 O 0 O13 0.57780 0.34670 0.05170 1.00000 0.04900 O 0 O14 0.35780 0.37520 0.91110 1.00000 0.04100 O 0 O15 0.52810 0.42050 0.09630 1.00000 0.04900 O 0 O16 0.54540 0.40440 0.89810 1.00000 0.05200 O 0 O17 0.08070 0.37240 0.16730 1.00000 0.05300 O 0 O18 0.07480 0.44190 0.27940 1.00000 0.04500 O 0 O19 0.10550 0.37700 0.38550 1.00000 0.05100 O 0 O20 0.28840 0.39990 0.37350 1.00000 0.04400 O 0 O21 0.04030 0.24030 0.46220 1.00000 0.04100 O 0 O22 0.30850 0.24960 0.07190 1.00000 0.04000 O 0 O23 0.94660 0.38520 0.88760 1.00000 0.04400 O 0 O24 0.72880 0.12830 0.23760 1.00000 0.04300 O 0 O25 0.45810 0.11650 0.23810 1.00000 0.04400 O 0 O26 0.07710 0.37200 0.76450 1.00000 0.03600 O 0 O27 0.91970 0.18560 0.55120 1.00000 0.04900 O 0 O28 0.69080 0.38780 0.76330 1.00000 0.04100 O 0 O29 0.94930 0.38670 0.51440 1.00000 0.04600 O 0 O30 0.69010 0.39130 0.38800 1.00000 0.04200 O 0 O31 0.70510 0.22560 0.87960 1.00000 0.04000 O 0 O32 0.23260 0.19100 0.48070 1.00000 0.04100 O 0 O33 0.16340 0.15770 0.64270 1.00000 0.04400 O 0 O34 0.92120 0.19510 0.14900 1.00000 0.04100 O 0 O35 0.79720 0.31230 0.33250 1.00000 0.04000 O 0 O36 0.87410 0.20480 0.77630 1.00000 0.04200 O 0 O37 0.20590 0.21050 0.22530 1.00000 0.04400 O 0 O38 0.66910 0.06610 0.38310 1.00000 0.04100 O 0 O39 0.13610 0.31920 0.60020 1.00000 0.04700 O 0 O40 0.80220 0.32130 0.96180 1.00000 0.04200 O 0 O41 0.49950 0.45940 0.31110 1.00000 0.04800 O 0 O42 0.02610 0.07490 0.38770 1.00000 0.03700 O 0 O43 0.30490 0.25060 0.68960 1.00000 0.04500 O 0 O44 0.85340 0.44560 0.66430 0.50000 0.04700 O 0 O-H44 0.85340 0.44560 0.66430 0.50000 0.04700 O 1 O45 0.64350 0.06920 0.99300 1.00000 0.04600 O 0 O46 0.08760 0.24690 0.79300 1.00000 0.04300 O 0 O47 0.68560 0.25910 0.07730 1.00000 0.04600 O 0 O48 0.90190 0.08520 0.11590 1.00000 0.04000 O 0 O49 0.14220 0.13150 0.25110 1.00000 0.04000 O 0 O50 0.53940 0.40450 0.50440 1.00000 0.04100 O 0 O51 0.34690 0.20590 0.89050 1.00000 0.04100 O 0 O52 0.94520 0.09600 0.58740 1.00000 0.04400 O 0 O53 0.43210 0.12780 0.94390 1.00000 0.04300 O 0 O54 0.75870 0.22700 0.32990 1.00000 0.04600 O 0 O55 0.52450 0.04810 0.12380 1.00000 0.03800 O 0 O56 0.79510 0.12600 0.67250 1.00000 0.03800 O 0 O57 0.75770 0.14190 0.89810 1.00000 0.04000 O 0 O58 0.52740 0.19340 0.16760 1.00000 0.04700 O 0 O59 0.03770 0.24670 0.02310 1.00000 0.04100 O 0 O60 0.90710 0.01530 0.51360 1.00000 0.05000 O 0 O61 0.14650 0.31890 0.97950 1.00000 0.04600 O 0 O62 0.48840 0.45320 0.66940 1.00000 0.04500 O 0 Wat63 0.34100 0.50630 0.41300 0.50000 0.05000 O 2 O-H64 0.32170 0.48990 0.76530 1.00000 0.04900 O 1 Wat65 0.87300 0.50520 0.49350 1.00000 0.04700 O 2 Wat66 0.83710 0.48700 0.89880 1.00000 0.05000 O 2 Wat67 0.01220 0.28820 0.24830 1.00000 0.04600 O 2 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius ; 2023-05-10T18:58:34+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0020507