#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009256.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_9009256 loop_ _publ_author_name 'Basso, R.' 'Giusta, A. D.' _publ_section_title ; The crystal structure of a new manganese silicate Locality: Liguria, Italy ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen' _journal_page_first 332 _journal_page_last 342 _journal_volume 138 _journal_year 1980 _chemical_formula_sum 'H2 Mn10 Na2.291 O38 Si11 V' _chemical_name_mineral Saneroite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.70 _cell_angle_beta 117.11 _cell_angle_gamma 105.30 _cell_length_a 9.741 _cell_length_b 9.974 _cell_length_c 9.108 _cell_volume 745.192 _exptl_crystal_density_diffrn 3.503 _[local]_cod_chemical_formula_sum_orig 'Na2.291 Mn10 Si11 V O38 H2' _cod_database_code 9009256 _amcsd_database_code AMCSD#0011798 loop_ _symmetry_equiv_pos_as_xyz x,y,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 0.06491 0.03789 0.02563 0.03376 0.03044 0.01635 Na2 0.02972 0.02255 0.01409 0.00550 0.01389 0.00000 Mn1 0.01469 0.01218 0.01602 0.00157 0.00695 -0.00304 Mn2 0.01401 0.01083 0.01313 0.00314 0.00761 0.00038 Mn3 0.01230 0.00992 0.01217 0.00353 0.00728 -0.00038 Mn4 0.01093 0.00902 0.01281 0.00275 0.00595 -0.00076 Mn5 0.01742 0.01218 0.01794 0.00432 0.01125 0.00038 Si1 0.01162 0.01083 0.01345 0.00353 0.00794 0.00228 Si2 0.01127 0.00947 0.00801 0.00275 0.00529 0.00076 Si3 0.01127 0.00947 0.01281 0.00236 0.00728 0.00152 Si4 0.01230 0.00902 0.01185 0.00196 0.00629 0.00228 Si5 0.00991 0.01037 0.01185 0.00275 0.00662 0.00152 Si6 0.00957 0.00857 0.00833 0.00118 0.00529 -0.00114 V6 0.00957 0.00857 0.00833 0.00118 0.00529 -0.00114 O1 0.01708 0.01669 0.01890 0.00314 0.01191 0.00570 O2 0.01708 0.02165 0.01409 0.00589 0.01092 0.00380 O3 0.02016 0.01263 0.00993 0.00393 0.00662 0.00038 O4 0.01367 0.01714 0.01826 0.00314 0.00926 0.00456 O5 0.01947 0.01083 0.01602 0.00353 0.00794 0.00152 O6 0.01811 0.02255 0.01313 0.00432 0.00761 0.00038 O7 0.01742 0.01128 0.02242 0.00707 0.01356 0.00418 O8 0.01367 0.01398 0.01217 0.00432 0.00562 -0.00114 O9 0.01606 0.01443 0.01153 0.00314 0.00562 -0.00190 O10 0.01401 0.01173 0.01057 0.00471 0.00463 0.00152 O11 0.01777 0.01263 0.02370 0.00667 0.01389 0.00418 O12 0.01298 0.01263 0.01217 0.00314 0.00562 -0.00038 O13 0.01367 0.01128 0.01217 0.00432 0.00595 0.00076 O14 0.01606 0.01218 0.01858 0.00707 0.00926 0.00228 O15 0.01572 0.01398 0.01089 0.00550 0.00562 0.00000 O16 0.01742 0.00992 0.01730 0.00079 0.00662 0.00076 O17 0.01777 0.01353 0.01217 0.00236 0.00860 -0.00076 O18 0.01742 0.01579 0.01922 0.00864 0.00827 0.00532 Oh19 0.01367 0.01534 0.01121 0.00314 0.00331 -0.00114 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 Na1 0.50000 0.00000 0.50000 0.94100 0.03483 Na2 0.18910 0.53360 0.44270 0.67500 0.02166 Mn1 0.74360 0.98040 0.29480 1.00000 0.01545 Mn2 0.99750 0.21320 0.22160 1.00000 0.01241 Mn3 0.86210 0.88790 0.02940 1.00000 0.01115 Mn4 0.57370 0.66770 0.09870 1.00000 0.01127 Mn5 0.71710 0.55420 0.85320 1.00000 0.01482 Si1 0.87460 0.27570 0.82560 1.00000 0.01127 Si2 0.03080 0.23900 0.60990 1.00000 0.00975 Si3 0.20660 0.54910 0.77410 1.00000 0.01077 Si4 0.47590 0.75740 0.73000 1.00000 0.01140 Si5 0.61950 0.07820 0.89600 1.00000 0.01039 Si6 0.60410 0.71240 0.48150 0.50000 0.00899 V6 0.60410 0.71240 0.48150 0.50000 0.00899 O1 0.70580 0.16510 0.79570 1.00000 0.01672 O2 0.88550 0.22800 0.65830 1.00000 0.01621 O3 0.10910 0.40950 0.62080 1.00000 0.01494 O4 0.30120 0.66930 0.70760 1.00000 0.01621 O5 0.49730 0.92670 0.75430 1.00000 0.01596 O6 0.46330 0.71280 0.54830 1.00000 0.01849 O7 0.85600 0.43350 0.82380 1.00000 0.01494 O8 0.96460 0.72460 0.00790 1.00000 0.01381 O9 0.95340 0.15420 0.42380 1.00000 0.01507 O10 0.82780 0.81250 0.24630 1.00000 0.01254 O11 0.07920 0.60500 0.80360 1.00000 0.01608 O12 0.66540 0.49210 0.05930 1.00000 0.01305 O13 0.37690 0.27660 0.11860 1.00000 0.01241 O14 0.49660 0.14880 0.91010 1.00000 0.01469 O15 0.24140 0.94850 0.93610 1.00000 0.01368 O16 0.68340 0.87790 0.47490 1.00000 0.01659 O17 0.51790 0.60410 0.29780 1.00000 0.01469 O18 0.25620 0.34670 0.36960 1.00000 0.01710 O-h19 0.08970 0.05100 0.17390 1.00000 0.01494 H 0.84630 0.96490 0.72470 1.00000 0.03293