#------------------------------------------------------------------------------ #$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $ #$Revision: 903 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9010543.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_9010543 loop_ _publ_author_name 'Cooper, M. A.' 'Hawthorne, F. C.' _publ_section_title ; The crystal structure of keyite, Cu3(Zn,Cu)4Cd2(AsO4)6(H2O)2, an oxysalt mineral with essential cadmium ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 623 _journal_page_last 630 _journal_volume 34 _journal_year 1996 _chemical_formula_sum 'As3 Cd Cu1.5 H0.02 O14 Zn2' _chemical_name_mineral Keyite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90 _cell_angle_beta 99.11 _cell_angle_gamma 90 _cell_length_a 11.654 _cell_length_b 12.780 _cell_length_c 6.840 _cell_volume 1005.887 _[local]_cod_data_source_file 05028.cif _[local]_cod_data_source_block global _[local]_cod_chemical_formula_sum_orig 'Cu1.5 Zn2 Cd As3 O14 H.02' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,1/2+z 1/2-x,y,-z -x,1/2+y,1/2-z 1/2+x,-y,z +x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2-y,1/2-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 Cu1 0.75000 0.25000 0.25000 0.50000 ? Cu2 0.25000 0.24020 0.00000 1.00000 ? Zn 0.52460 0.09280 0.15830 1.00000 ? Cd 0.75000 0.49640 0.00000 1.00000 ? As1 0.25000 0.02770 0.00000 1.00000 ? As2 0.50570 0.36380 0.14140 1.00000 ? O1 0.97500 0.06500 0.14700 1.00000 0.01020 O2 0.57000 0.24600 0.18800 1.00000 0.01340 O3 0.35000 0.12200 0.09000 1.00000 0.01450 O4 0.93100 0.41900 0.04100 1.00000 0.01180 O5 0.70800 0.04500 0.18400 1.00000 0.01510 O6 0.36200 0.35000 0.06300 1.00000 0.01220 Wat 0.75000 0.26800 0.02300 1.00000 0.01200 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 Cu1 0.00760 0.01560 0.02540 0.00520 0.00240 -0.00830 Cu2 0.00480 0.00680 0.02790 0.00000 0.00000 0.00000 Zn 0.00550 0.00490 0.02340 0.00010 0.00190 -0.00120 Cd 0.00380 0.00930 0.02740 0.00000 -0.00080 0.00000 As1 0.00300 0.00640 0.02220 0.00000 0.00360 0.00000 As2 0.00340 0.00340 0.02040 -0.00030 0.00140 -0.00130