#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011487.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_9011487 loop_ _publ_author_name 'Fuess, H.' 'Kratz, T.' 'Topel-Schadt J' 'Miehe, G.' _publ_section_title ; Crystal structure refinement and electron microscopy of arsenopyrite Locality: Hakansboda, Sweden ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 335 _journal_page_last 346 _journal_volume 179 _journal_year 1987 _chemical_formula_sum 'As0.91 Co0.13 Fe0.87 S1.09' _chemical_name_mineral Arsenopyrite _symmetry_space_group_name_H-M 'C 1 1 21/d' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 89.84 _cell_length_a 6.5456 _cell_length_b 9.451 _cell_length_c 5.6492 _cell_volume 349.472 _exptl_crystal_density_diffrn 6.058 _cod_original_formula_sum '(Fe.87 Co.13) (As.91 S1.09)' _cod_database_code 9011487 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z 1/4+x,1/4+y,1/2-z 3/4+x,3/4+y,1/2-z 1/4-x,1/4-y,1/2+z 3/4-x,3/4-y,1/2+z -x,-y,-z 1/2-x,1/2-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 Fe 0.01260 0.00600 0.00470 0.00060 0.00010 -0.00070 Co 0.01260 0.00600 0.00470 0.00060 0.00010 -0.00070 As1 0.00570 0.00700 0.00380 0.00100 -0.00010 -0.00040 S1 0.00570 0.00700 0.00380 0.00100 -0.00010 -0.00040 S2 0.00570 0.00810 0.00410 0.00080 0.00020 0.00070 As2 0.00570 0.00810 0.00410 0.00080 0.00020 0.00070 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe 0.27690 0.00420 0.00350 0.87000 Co 0.27690 0.00420 0.00350 0.13000 As1 -0.00670 0.14250 0.12860 0.69000 S1 -0.00670 0.14250 0.12860 0.31000 S2 0.50810 0.16380 0.13090 0.78000 As2 0.50810 0.16380 0.13090 0.22000