#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000313.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_9000313 loop_ _publ_author_name 'Robinson, P. D.' 'Fang, J. H.' _publ_section_title ;Crystal structures and mineral chemistry of hydrated ferric sulphates. III. The crystal structure of kornelite ; _journal_name_full 'American Mineralogist' _journal_page_first 535 _journal_page_last 539 _journal_volume 58 _journal_year 1973 _chemical_formula_sum 'Fe2 H15.34 O19.25 S3' _chemical_name_mineral Kornelite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 96.8 _cell_angle_gamma 90 _cell_length_a 14.30 _cell_length_b 20.12 _cell_length_c 5.425 _cell_volume 1549.879 _exptl_crystal_density_diffrn 2.277 _[local]_cod_chemical_formula_sum_orig 'Fe2 S3 O19.25 H15.34' _cod_original_cell_volume 1549.880 _cod_database_code 9000313 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z -x,-y,-z 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 Fe1 0.83030 0.10300 0.79700 1.00000 0.03673 Fe2 0.33300 0.11460 0.77240 1.00000 0.03546 S1 0.64830 0.03570 0.99310 1.00000 0.01520 S2 0.89890 0.24320 0.05780 1.00000 0.01646 S3 0.15440 0.04890 0.42800 1.00000 0.01646 O1 0.58840 0.05750 0.17000 1.00000 0.02913 O2 0.72860 0.08190 0.00300 1.00000 0.02913 O3 0.31130 0.03110 0.94100 1.00000 0.03420 O4 0.60000 0.03330 0.73800 1.00000 0.03040 O5 0.45470 0.23100 0.37500 1.00000 0.03166 O6 0.33640 0.20510 0.63200 1.00000 0.02786 O7 0.95770 0.21730 0.26900 1.00000 0.03546 O8 0.83330 0.19060 0.94700 1.00000 0.02660 O9 0.09530 0.04770 0.62800 1.00000 0.03673 O10 0.10430 0.07550 0.19800 1.00000 0.03040 O11 0.80930 0.01900 0.61000 1.00000 0.03293 O12 0.23810 0.09180 0.49600 1.00000 0.03166 Wat1 0.44230 0.13680 0.02500 1.00000 0.03040 Wat2 0.42770 0.07540 0.56500 1.00000 0.02406 Wat3 0.23570 0.15220 0.97200 1.00000 0.04053 Wat4 0.74290 0.14110 0.51900 1.00000 0.05573 Wat5 0.92160 0.05990 0.06000 1.00000 0.02913 Wat6 0.94390 0.12560 0.62900 1.00000 0.03040 Wat7 0.14700 0.25600 0.32900 0.50000 0.06586 Wat8 0.64400 0.24500 0.30000 0.75000 0.06839