#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011573.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_9011573 loop_ _publ_author_name 'Michel, F. M.' 'Ehm, L.' 'Antao, S. M.' 'Lee, P. L.' 'Chupas, P. J.' 'Liu, G.' 'Strongin, D. R.' 'Schoonen, M. A. A.' 'Phillips, B. L.' 'Parise, J. B.' _publ_section_title ; The structure of ferrihydrite, a nanocrystalline material Locality: synthetic Sample: Fhyd2 ; _journal_name_full Science _journal_page_first 1726 _journal_page_last 1729 _journal_paper_doi 10.1126/science.1142525 _journal_volume 316 _journal_year 2007 _chemical_formula_sum 'Fe4.75 H O8' _chemical_name_mineral Ferrihydrite _space_group_IT_number 186 _symmetry_space_group_name_Hall 'P 6c -2c' _symmetry_space_group_name_H-M 'P 63 m c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 5.958 _cell_length_b 5.958 _cell_length_c 8.965 _cell_volume 275.602 _exptl_crystal_density_diffrn 4.751 _cod_original_formula_sum 'Fe4.75 (O8 H)' _cod_database_code 9011573 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-x+y,1/2+z x-y,x,1/2+z -y,-x,z -y,x-y,z x-y,-y,1/2+z -x,-y,1/2+z x,x-y,z -x+y,-x,z y,x,1/2+z y,-x+y,1/2+z -x+y,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 0.16880 0.83120 0.63560 1.01000 0.00800 Fe2 0.33333 0.66667 0.34140 0.90000 0.00800 Fe3 0.33333 0.66667 0.95380 0.85000 0.00800 O-H1 0.00000 0.00000 0.01470 1.00000 0.01400 O2 0.33333 0.66667 0.73530 1.00000 0.01400 O3 0.16710 0.83290 0.25470 1.00000 0.01400 O4 0.52380 0.47620 0.00530 1.00000 0.01400