#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009295.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_9009295 loop_ _publ_author_name 'Giuseppetti, G.' 'Tadini, C.' _publ_section_title ; The crystal structure of osarizawaite Locality: Osarizawa mine, Akita Prefecture, Honshu, Japan ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 401 _journal_page_last 407 _journal_volume 1980 _journal_year 1980 _chemical_formula_sum 'Al1.62 Cu0.99 Fe0.39 H6 O14 Pb S2' _chemical_name_mineral Osarizawaite _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 7.075 _cell_length_b 7.075 _cell_length_c 17.248 _cell_volume 747.691 _exptl_crystal_density_diffrn 4.196 _[local]_cod_cif_authors_sg_H-M 'R -3 m' _[local]_cod_chemical_formula_sum_orig 'Pb (Cu.99 Al1.62 Fe.39) S2 O14 H6' _cod_database_code 9009295 loop_ _symmetry_equiv_pos_as_xyz x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z x,x-y,z 2/3+x,1/3+x-y,1/3+z 1/3+x,2/3+x-y,2/3+z y,x,-z 2/3+y,1/3+x,1/3-z 1/3+y,2/3+x,2/3-z -x+y,y,z 2/3-x+y,1/3+y,1/3+z 1/3-x+y,2/3+y,2/3+z -x,-x+y,-z 2/3-x,1/3-x+y,1/3-z 1/3-x,2/3-x+y,2/3-z -y,-x,z 2/3-y,1/3-x,1/3+z 1/3-y,2/3-x,2/3+z x-y,-y,-z 2/3+x-y,1/3-y,1/3-z 1/3+x-y,2/3-y,2/3-z y,-x+y,-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z -x,-y,-z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z x-y,x,-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-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 Pb 0.03690 0.03690 0.06631 0.01845 0.00000 0.00000 Cu 0.00913 0.00799 0.01356 0.00399 0.00000 0.00054 Al 0.00913 0.00799 0.01356 0.00399 0.00000 0.00054 Fe 0.00913 0.00799 0.01356 0.00399 0.00000 0.00054 S 0.01179 0.01179 0.03014 0.00590 0.00000 0.00000 O1 0.03195 0.03195 0.02713 0.01598 0.00000 0.00000 O2 0.01921 0.01921 0.04823 0.01274 -0.00107 0.00107 Oh 0.01065 0.01065 0.02261 0.00475 0.00000 0.00000 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 Pb 0.00000 0.00000 0.00000 1.00000 0.04648 Cu -0.50000 0.00000 0.50000 0.33000 0.01051 Al -0.50000 0.00000 0.50000 0.54000 0.01051 Fe -0.50000 0.00000 0.50000 0.13000 0.01051 S 0.00000 0.00000 0.31060 1.00000 0.01811 O1 0.00000 0.00000 0.39420 1.00000 0.03065 O2 0.22000 -0.22000 -0.05280 1.00000 0.02723 O-h 0.12520 -0.12520 0.13470 1.00000 0.01482 H 0.19080 -0.19080 0.12170 1.00000 0.02267