#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9000313.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_9000313 _chemical_name 'Kornelite' loop_ _publ_author_name 'Robinson P D' 'Fang J H' _journal_name_full "American Mineralogist" _journal_volume 58 _journal_year 1973 _journal_page_first 535 _journal_page_last 539 _publ_section_title ; Crystal structures and mineral chemistry of hydrated ferric sulphates. III. The crystal structure of kornelite ; _chemical_formula_sum 'Fe2 S3 O19.25 H15.34' _cell_length_a 14.30 _cell_length_b 20.12 _cell_length_c 5.425 _cell_angle_alpha 90 _cell_angle_beta 96.8 _cell_angle_gamma 90 _cell_volume 1549.880 _symmetry_space_group_name_H-M 'P 1 21/n 1' 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_Uiso_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