#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013784.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_9013784 loop_ _publ_author_name 'Cooper, M. A.' 'Hawthorne, F. C.' _publ_section_title ;The crystal structure of burgessite, Co2(H2O)4[AsO3(OH)]2(H2O), and its relation to erythrite Locality: Keeley mine, South Lorrain Township, Timiskaming District, Ontario, Canada ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 165 _journal_page_last 172 _journal_volume 47 _journal_year 2009 _chemical_formula_sum 'As Co H7 O6.5' _chemical_name_mineral Burgessite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 98.933 _cell_angle_gamma 90 _cell_length_a 4.7058 _cell_length_b 9.299 _cell_length_c 12.738 _cell_volume 550.644 _exptl_crystal_density_diffrn 2.954 _[local]_cod_chemical_formula_sum_orig 'Co As O6.5 H7' _cod_database_code 9013784 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_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 Co 0.01380 0.01950 0.01830 0.00040 0.00430 -0.00190 As 0.01240 0.01500 0.01780 0.00070 0.00430 0.00080 O1 0.01700 0.02500 0.01500 0.00500 0.00400 -0.00600 O2 0.01600 0.01000 0.01700 0.00700 0.00200 -0.00600 O3 0.01200 0.02700 0.01700 0.00700 0.00300 -0.00600 OH4 0.04800 0.01500 0.03300 -0.00600 0.01100 -0.00500 O5 0.01700 0.02500 0.01600 0.00000 0.00700 -0.00400 O6 0.01800 0.02300 0.02700 -0.00600 0.00600 -0.00400 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 Co 0.44980 0.46010 0.37868 1.00000 0.01700 As 0.48370 0.18791 0.03248 1.00000 0.01480 O1 0.14800 0.63290 0.35890 1.00000 0.01900 O2 0.28120 0.40830 0.51680 1.00000 0.01400 O3 0.75900 0.29680 0.41950 1.00000 0.01900 O-H4 0.60000 0.36150 0.06760 1.00000 0.03100 O5 0.62700 0.53110 0.24880 1.00000 0.01900 O6 0.17000 0.33170 0.27670 1.00000 0.02300 Wat7 0.44400 0.05200 0.42780 0.50000 0.03100 H1 0.64000 0.47000 0.18600 1.00000 0.03000 H2 0.81800 0.57300 0.27100 1.00000 0.03000 H3 0.04000 0.27000 0.31200 1.00000 0.03000 H4 0.26000 0.27200 0.22800 1.00000 0.03000