#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011342.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_9011342 loop_ _publ_author_name 'Ginderow, D.' 'Cesbron, F.' _publ_section_title ; Structure de la demesmaekerite,Pb2Cu5(SeO3)6(UO2)2(OH)6*2H2O Locality: Musoni, Kolwezi, Shaba, Zaire Note: anisoB's from ICSD ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 824 _journal_page_last 827 _journal_volume 39 _journal_year 1983 _chemical_formula_sum 'Cu5 H10 O30 Pb2 Se6 U2' _chemical_name_mineral Demesmaekerite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.78 _cell_angle_beta 100.36 _cell_angle_gamma 91.34 _cell_length_a 11.955 _cell_length_b 10.039 _cell_length_c 5.639 _cell_volume 665.556 _exptl_crystal_density_diffrn 5.418 _[local]_cod_chemical_formula_sum_orig 'Pb2 Cu5 Se6 U2 O30 H10' _cod_database_code 9011342 _amcsd_database_code AMCSD#0009754 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 Pb 0.01611 0.01378 0.01231 -0.00120 0.00297 -0.00028 Cu1 0.01050 0.01429 0.00966 0.00120 0.00198 -0.00169 Cu2 0.00910 0.01888 0.01200 0.00120 0.00165 -0.00479 Cu3 0.01471 0.01123 0.00920 -0.00060 0.00463 0.00028 Se1 0.00980 0.01429 0.01777 0.00000 0.00198 -0.00085 Se2 0.01190 0.01072 0.01216 0.00299 0.00000 0.00000 Se3 0.00840 0.00867 0.00998 0.00120 0.00066 0.00085 U 0.00700 0.00765 0.00904 0.00060 0.00132 0.00028 O1 0.04132 0.01786 0.02323 -0.00717 0.00000 0.00903 O2 0.03641 0.02807 0.00655 -0.00359 0.00529 0.00536 O3 0.01120 0.00816 0.01855 0.00179 0.00198 -0.00282 O4 0.01821 0.01072 0.03289 0.00658 0.00264 -0.00451 O5 0.01401 0.01684 0.03351 0.00000 -0.00595 0.00733 O6 0.01541 0.01174 0.02214 0.00239 0.00396 -0.00592 O7 0.00840 0.01072 0.01637 -0.00299 -0.00132 0.00536 O8 0.02031 0.02500 0.01746 0.00538 -0.00330 -0.00931 O9 0.01050 0.02449 0.02260 -0.00538 0.05617 -0.00874 O10 0.01401 0.00970 0.01013 0.00179 0.00099 -0.00197 O11 0.01260 0.01123 0.01372 0.00120 0.00529 -0.00592 OH1 0.00980 0.01378 0.01419 -0.00418 0.00363 -0.00282 OH2 0.00910 0.01837 0.01294 0.00000 0.00297 -0.00226 OH3 0.01120 0.01582 0.01169 0.00060 0.00760 -0.00113 Wat 0.02941 0.03827 0.02899 0.01554 0.00562 -0.00846 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb 0.19460 0.68900 0.32820 0.01431 Cu1 0.50000 0.50000 0.50000 0.01140 Cu2 0.38500 0.57670 0.93500 0.01393 Cu3 0.95370 0.44320 0.20800 0.01140 Se1 0.51210 0.16880 0.72600 0.01393 Se2 0.22140 0.37490 0.59400 0.01140 Se3 0.95390 0.11080 0.21230 0.00887 U 0.74743 0.91630 0.76080 0.00811 O1 0.30190 0.13650 0.98430 0.02786 O2 0.19740 0.03020 0.49330 0.02406 O3 0.83810 0.11610 0.98220 0.01267 O4 0.63120 0.09860 0.65800 0.02026 O5 0.57380 0.82850 0.54540 0.02280 O6 0.77710 0.69240 0.67890 0.01646 O7 0.93720 0.86460 0.94880 0.01267 O8 0.44390 0.67020 0.26070 0.02153 O9 0.33260 0.48280 0.61330 0.01900 O10 0.11340 0.48510 0.51780 0.01140 O11 0.05650 0.73910 0.65980 0.01267 O-H1 0.52510 0.59310 0.80380 0.01267 O-H2 0.76190 0.45870 0.96890 0.01393 O-H3 0.00630 0.61710 0.09650 0.01267 Wat 0.34030 0.79710 0.79850 0.03166