#------------------------------------------------------------------------------ #$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $ #$Revision: 282074 $ #$URL: svn://www.crystallography.net/cod/cif/9/01/79/9017909.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_9017909 loop_ _publ_author_name 'Ventruti, G.' 'Ventura, G. D.' 'Orlando, R.' 'Scordari, F.' _publ_section_title ; Structure refinement, hydrogen-bond system and vibrational spectroscopy of hohmannite, Fe3+2[O(SO4)2]*8H2O ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 11 _journal_page_last 24 _journal_volume 79 _journal_year 2015 _chemical_compound_source 'Sierra Gorda, Chile' _chemical_formula_sum 'Fe2 H16 O17 S2' _chemical_name_mineral Hohmannite _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 90.547 _cell_angle_beta 90.612 _cell_angle_gamma 107.375 _cell_length_a 9.1428 _cell_length_b 10.9346 _cell_length_c 7.2168 _cell_volume 688.463 _database_code_amcsd 0021030 _exptl_crystal_density_diffrn 2.238 _cod_data_source_file inputs/fixed/split/18631.cif _cod_data_source_block 18631 _cod_original_formula_sum 'Fe2 S2 O17 H16' _cod_database_code 9017909 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 Fe1 0.01412 0.01191 0.01111 0.00003 -0.00076 -0.00013 Fe2 0.01654 0.01175 0.01194 -0.00124 0.00023 0.00038 S3 0.01514 0.01352 0.01436 -0.00182 -0.00134 -0.00162 S4 0.01497 0.01293 0.01162 0.00330 -0.00028 0.00035 O5 0.02500 0.02850 0.01440 -0.00750 -0.00300 0.00030 O6 0.01720 0.02690 0.03570 -0.00140 -0.00540 -0.00060 O7 0.02360 0.01550 0.01950 -0.00560 -0.00180 0.00070 O8 0.03810 0.01970 0.02540 0.00770 0.00540 -0.00270 O9 0.02560 0.02020 0.02010 -0.00390 -0.00510 0.00810 O10 0.02500 0.02120 0.01570 -0.00600 -0.00530 0.00160 O11 0.03480 0.03810 0.02830 0.02550 0.00040 -0.00170 O12 0.02140 0.02540 0.01310 0.00810 -0.00120 -0.00420 O13 0.01620 0.01170 0.01170 -0.00150 -0.00080 0.00100 O14 0.04850 0.03870 0.06400 0.01450 0.01930 0.00030 O15 0.03700 0.02020 0.01700 -0.01290 -0.00090 0.00220 O16 0.03610 0.02350 0.02950 0.01290 0.01100 0.00520 O17 0.05380 0.04250 0.04480 0.02780 0.01210 0.01450 O18 0.02170 0.03040 0.03300 0.00910 -0.00090 -0.00860 O19 0.02760 0.02760 0.05920 0.00610 0.00770 -0.00450 O20 0.02080 0.03240 0.02830 0.00450 0.00010 -0.01020 O21 0.04210 0.06520 0.08780 0.00810 -0.01640 0.00130 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.40222 0.45707 0.33834 0.01320 Fe2 0.66913 0.76067 0.30451 0.01460 S3 0.14032 0.17441 0.30892 0.01570 S4 0.59142 0.35448 0.01969 0.01340 O5 0.16357 0.16955 0.51212 0.02610 O6 0.97969 0.15706 0.26860 0.02840 O7 0.23354 0.30203 0.24307 0.02210 O8 0.19269 0.07563 0.21660 0.02790 O9 0.35349 0.52742 0.08989 0.02430 O10 0.55299 0.72765 0.06396 0.02350 O11 0.70509 0.28674 0.02940 0.03060 O12 0.56049 0.38986 0.21013 0.01970 O13 0.55748 0.61234 0.42567 0.01440 O14 0.74180 0.24310 0.44710 0.04990 O15 0.77807 0.92986 0.16374 0.02940 O16 0.53901 0.86434 0.40680 0.02870 O17 0.48820 0.03980 0.18970 0.04390 O18 0.22425 0.51219 0.44410 0.02810 O19 0.11240 0.80474 0.21760 0.03860 O20 0.81760 0.67875 0.17590 0.02800 O21 0.98300 0.47600 0.20610 0.06690 H22 0.79500 0.22900 0.53800 0.06000 H23 0.78800 0.22200 0.35700 0.06000 H24 0.79100 0.92300 0.05200 0.04000 H25 0.84200 0.98600 0.20200 0.04000 H26 0.51900 0.91700 0.33700 0.03000 H27 0.46000 0.83800 0.45900 0.03000 H28 0.41800 0.06700 0.20800 0.05000 H29 0.51600 0.05400 0.09900 0.05000 H30 0.15200 0.50300 0.37200 0.03000 H31 0.23900 0.57900 0.49100 0.03000 H32 0.16600 0.78200 0.14400 0.05000 H33 0.12400 0.87600 0.21300 0.05000 H34 0.90400 0.70800 0.18800 0.03000 H35 0.79700 0.65700 0.07600 0.03000 H36 0.96000 0.42900 0.10800 0.08000 H37 0.90400 0.49400 0.24200 0.08000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0021030