#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001688.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_9001688 loop_ _publ_author_name 'Burns, P. C.' 'Hawthorne, F. C.' _publ_section_title ;The crystal structure of sinkankasite, a complex heteropolyhedral sheet mineral Locality: Barker pegmatite, near Keystone, Pennington County, South Dakota, USA ; _journal_name_full 'American Mineralogist' _journal_page_first 620 _journal_page_last 627 _journal_volume 80 _journal_year 1995 _chemical_formula_sum 'Al H15 Mn O15 P2' _chemical_name_mineral Sinkankasite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.04 _cell_angle_beta 99.63 _cell_angle_gamma 98.87 _cell_length_a 9.590 _cell_length_b 9.818 _cell_length_c 6.860 _cell_volume 590.694 _exptl_crystal_density_diffrn 2.243 _[local]_cod_chemical_formula_sum_orig 'Mn P2 Al O15 H15' _cod_database_code 9001688 _amcsd_database_code AMCSD#0001743 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 Mn 0.02400 0.01840 0.00390 0.00510 0.00540 0.00650 P1 0.01860 0.01610 0.00410 0.00590 0.00410 0.00730 P2 0.01870 0.01320 0.00380 0.00190 0.00400 0.00580 Al1 0.01490 0.01230 0.00010 0.00300 0.00260 0.00560 Al2 0.01900 0.01350 0.00010 0.00500 0.00490 0.00650 O1 0.03280 0.01920 0.00720 0.01130 0.00800 0.00790 O2 0.03120 0.02270 0.00230 0.01040 0.00970 0.01050 O3 0.02250 0.02020 0.00220 0.00630 0.00490 0.00980 O4 0.02610 0.01560 0.00410 0.00030 0.00290 0.00720 O5 0.02930 0.01830 0.00480 0.00210 0.00390 0.01020 O6 0.02950 0.01720 0.00760 0.00530 0.00660 0.00770 Oh1 0.02110 0.03030 0.02400 0.00390 -0.00010 0.01250 Oh2 0.01900 0.01760 0.00010 0.00390 0.00360 0.00740 Oh3 0.02500 0.02240 0.01280 -0.00050 0.00520 0.00630 OW1 0.05050 0.02740 0.01170 0.01550 0.01280 0.01210 OW2 0.02550 0.03560 0.03540 0.00580 0.00710 0.02910 OW3 0.03970 0.02320 0.00580 0.00230 0.00510 0.00710 OW4 0.02910 0.03540 0.03080 0.00810 0.01210 0.01150 OW5 0.02560 0.03070 0.01940 0.00530 0.00260 0.01450 OW6 0.06590 0.05420 0.06200 -0.00240 0.02220 0.02120 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mn 0.28870 0.95200 0.68210 ? P1 0.29710 0.65660 0.26060 ? P2 0.29140 0.25660 0.10380 ? Al1 0.50000 0.50000 0.50000 ? Al2 0.50000 0.50000 0.00000 ? O1 0.28990 0.81560 0.36140 ? O2 0.39090 0.64260 0.10030 ? O3 0.34760 0.58730 0.42190 ? O4 0.38570 0.31010 0.32590 ? O5 0.34580 0.34740 -0.02300 ? O6 0.27860 0.09380 0.99370 ? O-h1 0.13630 0.57400 0.14380 ? O-h2 0.57890 0.51650 0.27610 ? O-h3 0.13510 0.28260 0.12250 ? OW1 0.29670 0.76770 0.78870 ? OW2 0.51860 0.00400 0.75960 ? OW3 0.29300 0.14050 0.57980 ? OW4 0.05730 0.88870 0.59720 ? OW5 0.08340 0.91860 0.13650 ? OW6 -0.09070 0.59320 0.41460 ? H1 0.10600 0.47000 0.07300 0.03000 H2 0.67800 0.54700 0.35100 0.03000 H3 0.06300 0.19300 0.05500 0.03000 H4 0.37900 0.73700 0.74000 0.03000 H5 0.29000 0.66700 0.71000 0.03000 H6 0.59100 0.07100 0.73200 0.03000 H7 0.58000 -0.04100 0.83400 0.03000 H8 0.39700 0.16000 0.61300 0.03000 H9 0.28800 0.23300 0.67600 0.03000 H10 0.01500 0.78500 0.54500 0.03000 H11 0.00000 0.94700 0.67500 0.03000 H12 0.13900 0.85800 0.18600 0.03000 H13 0.08100 0.99800 0.25900 0.03000 H14 -0.14800 0.52700 0.46500 0.03000 H15 -0.06700 0.51000 0.31900 0.03000