#------------------------------------------------------------------------------ #$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $ #$Revision: 1210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9009542.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_9009542 loop_ _publ_author_name 'Malinovskii Yu, A.' 'Baturin, S. V.' 'Belov, N. V.' _publ_section_title ; The crystal structure of Fe-tychite ; _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_page_first 1365 _journal_page_last 1368 _journal_volume 249 _journal_year 1979 _chemical_formula_sum 'C4 Fe2 Na6 O16 S' _chemical_name_mineral Ferrotychite _space_group_IT_number 203 _symmetry_space_group_name_Hall '-F 2uv 2vw 3' _symmetry_space_group_name_H-M 'F d -3 :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 13.962 _cell_length_b 13.962 _cell_length_c 13.962 _cell_volume 2721.717 _exptl_crystal_density_diffrn 2.859 _[local]_cod_cif_authors_sg_H-M 'F d 3' _[local]_cod_chemical_formula_sum_orig 'Na6 Fe2 S C4 O16' _cod_database_code 9009542 _amcsd_database_code AMCSD#0012307 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z 1/4+z,1/4+x,-y 1/4+z,3/4+x,1/2-y 3/4+z,1/4+x,1/2-y 3/4+z,3/4+x,-y 1/4+z,-x,1/4+y 1/4+z,1/2-x,3/4+y 3/4+z,-x,3/4+y 3/4+z,1/2-x,1/4+y -z,1/4+x,1/4+y -z,3/4+x,3/4+y 1/2-z,1/4+x,3/4+y 1/2-z,3/4+x,1/4+y -z,-x,-y -z,1/2-x,1/2-y 1/2-z,-x,1/2-y 1/2-z,1/2-x,-y y,3/4-z,3/4-x y,1/4-z,1/4-x 1/2+y,3/4-z,1/4-x 1/2+y,1/4-z,3/4-x 3/4-y,3/4-z,x 3/4-y,1/4-z,1/2+x 1/4-y,3/4-z,1/2+x 1/4-y,1/4-z,x 3/4-y,z,3/4-x 3/4-y,1/2+z,1/4-x 1/4-y,z,1/4-x 1/4-y,1/2+z,3/4-x y,z,x y,1/2+z,1/2+x 1/2+y,z,1/2+x 1/2+y,1/2+z,x 1/4+x,-y,1/4+z 1/4+x,1/2-y,3/4+z 3/4+x,-y,3/4+z 3/4+x,1/2-y,1/4+z -x,1/4+y,1/4+z -x,3/4+y,3/4+z 1/2-x,1/4+y,3/4+z 1/2-x,3/4+y,1/4+z 1/4+x,1/4+y,-z 1/4+x,3/4+y,1/2-z 3/4+x,1/4+y,1/2-z 3/4+x,3/4+y,-z -x,-y,-z -x,1/2-y,1/2-z 1/2-x,-y,1/2-z 1/2-x,1/2-y,-z 3/4-z,3/4-x,y 3/4-z,1/4-x,1/2+y 1/4-z,3/4-x,1/2+y 1/4-z,1/4-x,y 3/4-z,x,3/4-y 3/4-z,1/2+x,1/4-y 1/4-z,x,1/4-y 1/4-z,1/2+x,3/4-y z,3/4-x,3/4-y z,1/4-x,1/4-y 1/2+z,3/4-x,1/4-y 1/2+z,1/4-x,3/4-y z,x,y z,1/2+x,1/2+y 1/2+z,x,1/2+y 1/2+z,1/2+x,y -y,1/4+z,1/4+x -y,3/4+z,3/4+x 1/2-y,1/4+z,3/4+x 1/2-y,3/4+z,1/4+x 1/4+y,1/4+z,-x 1/4+y,3/4+z,1/2-x 3/4+y,1/4+z,1/2-x 3/4+y,3/4+z,-x 1/4+y,-z,1/4+x 1/4+y,1/2-z,3/4+x 3/4+y,-z,3/4+x 3/4+y,1/2-z,1/4+x -y,-z,-x -y,1/2-z,1/2-x 1/2-y,-z,1/2-x 1/2-y,1/2-z,-x 3/4-x,y,3/4-z 3/4-x,1/2+y,1/4-z 1/4-x,y,1/4-z 1/4-x,1/2+y,3/4-z x,3/4-y,3/4-z x,1/4-y,1/4-z 1/2+x,3/4-y,1/4-z 1/2+x,1/4-y,3/4-z 3/4-x,3/4-y,z 3/4-x,1/4-y,1/2+z 1/4-x,3/4-y,1/2+z 1/4-x,1/4-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 Na 0.01216 0.02103 0.02216 0.00000 0.00000 0.00835 Fe 0.00722 0.00722 0.00722 -0.00026 -0.00026 -0.00026 S 0.01051 0.01051 0.01051 0.00000 0.00000 0.00000 C 0.00835 0.00835 0.00835 0.00000 0.00000 0.00000 O1 0.01786 0.01786 0.01786 -0.00329 -0.00329 -0.00329 O2 0.01191 0.01570 0.00988 0.00000 0.00367 0.00215 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na 0.90822 0.12500 0.12500 0.01798 Fe 0.50000 0.50000 0.50000 0.00709 S 0.12500 0.12500 0.12500 0.01077 C 0.28077 0.28077 0.28077 0.00836 O1 0.93631 0.93631 0.93631 0.01786 O2 0.22233 0.26721 0.35078 0.01191