#------------------------------------------------------------------------------ #$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $ #$Revision: 201816 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015595.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_9015595 loop_ _publ_author_name 'Mills, S. J.' 'Wilson, S. A.' 'Dipple, G. M.' 'Raudsepp, M.' _publ_section_title ; The decomposition of konyaite: importance in CO2 fixation in mine tailings ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 903 _journal_page_last 917 _journal_paper_doi 10.1180/minmag.2010.074.5.903 _journal_volume 74 _journal_year 2010 _chemical_compound_source Synthetic _chemical_formula_sum 'H10 Mg Na2 O13 S2' _chemical_name_mineral Konyaite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 95.288 _cell_angle_gamma 90 _cell_length_a 5.7594 _cell_length_b 23.914 _cell_length_c 8.0250 _cell_volume 1100.582 _database_code_amcsd 0017884 _exptl_crystal_density_diffrn 2.127 _cod_original_cell_volume 1100.581 _cod_original_formula_sum 'Na2 Mg S2 O13 H10' _cod_database_code 9015595 loop_ _space_group_symop_operation_xyz x,y,z x,1/2-y,1/2+z -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 Na1 0.02810 0.02070 0.02180 -0.00020 -0.00570 -0.00230 Na2 0.02890 0.02300 0.02070 -0.00150 -0.00050 0.00060 Mg1 0.01230 0.01270 0.01570 0.00000 0.00070 -0.00060 S1 0.01290 0.01130 0.01440 0.00049 0.00040 -0.00046 S2 0.01370 0.01330 0.01800 -0.00028 -0.00030 0.00038 O1 0.02010 0.01300 0.02070 0.00350 -0.00150 -0.00320 O2 0.01330 0.01870 0.02080 -0.00220 0.00140 0.00200 O3 0.01930 0.02530 0.01830 0.00430 0.00470 0.00370 O4 0.01910 0.01710 0.02660 -0.00290 -0.00190 0.00070 O5 0.03000 0.01890 0.02440 0.00040 -0.00350 0.00820 O6 0.02130 0.02500 0.02370 -0.00220 0.00910 -0.00660 O7 0.01670 0.02250 0.02590 -0.00300 -0.00610 -0.00090 O8 0.02920 0.01770 0.02510 0.00550 -0.00460 -0.00170 O9 0.01960 0.04890 0.02330 -0.01170 0.00580 -0.01470 O10 0.02100 0.01770 0.03560 0.00610 -0.00450 -0.00430 O11 0.02210 0.02340 0.02850 -0.00760 -0.00830 0.00420 O12 0.02180 0.01760 0.04020 -0.00040 0.00640 0.01020 O13 0.02150 0.04390 0.01940 0.00560 0.00140 -0.00440 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 0.27761 0.45040 -0.04907 0.02400 Na2 -0.31311 0.44526 0.34401 0.02440 Mg1 0.03518 0.64080 0.31838 0.01360 S1 0.21295 0.50912 0.29840 0.01293 S2 0.49462 0.33220 0.17467 0.01510 O1 0.20660 0.56761 0.36030 0.01810 O2 -0.28280 0.60147 0.30670 0.01760 O3 0.04030 0.62514 0.06180 0.02080 O4 0.34620 0.68275 0.35730 0.02120 O5 0.27150 0.47355 0.44280 0.02480 O6 0.39430 0.50444 0.18320 0.02290 O7 -0.01270 0.49378 0.21320 0.02220 O8 -0.13360 0.71310 0.24100 0.02440 O9 0.00420 0.65095 0.57250 0.03030 O10 0.69610 0.29487 0.18840 0.02520 O11 0.28950 0.30311 0.09340 0.02530 O12 0.54400 0.38201 0.07860 0.02630 O13 0.44490 0.35015 0.34280 0.02830 H1 -0.21400 0.71340 0.14300 0.03900 H2 -0.13800 0.64610 0.60700 0.06800 H3 -0.29000 0.58100 0.39100 0.04500 H4 0.18000 0.62150 0.02300 0.04700 H5 0.43400 0.67980 0.46000 0.05500 H6 -0.41100 0.62010 0.29700 0.03600 H7 0.06500 0.67910 0.63800 0.07100 H8 -0.17800 0.73980 0.30800 0.06000 H9 0.33000 0.71860 0.34900 0.06500 H10 -0.02900 0.65390 0.00400 0.07300 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0017884