#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002248.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_9002248 loop_ _publ_author_name 'Burns, P. C.' _publ_section_title ; A new complex sheet of uranyl polyhedra in the structure of wolsendorfite ; _journal_name_full 'American Mineralogist' _journal_page_first 1661 _journal_page_last 1673 _journal_volume 84 _journal_year 1999 _chemical_formula_sum 'Ba0.72 H40.16 O126 Pb12.32 U28' _chemical_name_mineral Wolsendorfite _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 14.131 _cell_length_b 13.885 _cell_length_c 55.969 _cell_volume 10981.618 _exptl_crystal_density_diffrn 6.879 _[local]_cod_chemical_formula_sum_orig 'U28 Pb12.32 Ba.72 O126 H40.16' _cod_database_code 9002248 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,1/2+z 1/2+x,1/2-y,1/2+z -x,y,1/2-z 1/2-x,1/2+y,1/2-z -x,y,z 1/2-x,1/2+y,z x,-y,-z 1/2+x,1/2-y,-z x,y,1/2-z 1/2+x,1/2+y,1/2-z -x,-y,1/2+z 1/2-x,1/2-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 U1 0.01530 0.01710 0.00850 0.00420 0.00000 0.00000 U2 0.01480 0.00750 0.00730 -0.00210 0.00180 -0.00150 U3 0.01270 0.00860 0.01880 0.00000 0.00000 0.00230 U4 0.01600 0.00780 0.00590 -0.00090 0.00120 -0.00030 U5 0.01210 0.00760 0.01070 -0.00050 0.00030 -0.00010 U6 0.01450 0.01550 0.01240 -0.00090 -0.00110 0.00620 U7 0.01480 0.00810 0.00680 0.00170 -0.00130 -0.00110 U8 0.02080 0.00800 0.00930 0.00240 0.00080 -0.00110 Pb1 0.02510 0.02190 0.04760 0.00000 0.00000 -0.00420 Pb2 0.03750 0.03480 0.02430 0.00000 0.00000 0.00490 Pb3 0.02680 0.02530 0.04690 0.00000 0.00000 -0.00030 Pb4 0.05050 0.02370 0.02740 0.00000 0.00000 0.00240 Pb5 0.10300 0.02030 0.01820 0.00000 0.00000 0.00040 Pb6 0.07220 0.02600 0.02880 0.00000 0.00000 0.00000 Pb7 0.11990 0.01570 0.05100 0.00000 0.00000 0.00000 Pb8 0.10290 0.06090 0.03630 0.00000 0.00000 0.03110 Ba8 0.10290 0.06090 0.03630 0.00000 0.00000 0.03110 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 U1 0.23236 0.28097 0.25000 1.00000 ? U2 0.24043 0.48445 0.07525 1.00000 ? U3 0.23354 0.50000 0.00000 1.00000 ? U4 0.26009 0.52736 0.14137 1.00000 ? U5 0.26058 0.25302 0.10659 1.00000 ? U6 0.26867 0.50400 0.21281 1.00000 ? U7 0.24934 0.27115 0.03319 1.00000 ? U8 0.24787 0.24360 0.18258 1.00000 ? Pb1 0.50000 0.70072 0.13777 1.00000 ? Pb2 0.50000 0.35340 -0.00028 1.00000 ? Pb3 0.50000 0.83007 0.07678 1.00000 ? Pb4 0.50000 0.08653 0.18238 1.00000 ? Pb5 0.50000 0.32060 0.07673 1.00000 ? Pb6 0.00000 0.46810 0.25000 0.76000 ? Pb7 0.50000 0.43630 0.25000 0.48000 ? Pb8 0.00000 0.16830 0.21848 0.30000 ? Ba8 0.00000 0.16830 0.21848 0.36000 ? Pb7A 0.50000 0.47600 0.25000 0.48000 0.05480 O1 0.10400 0.30500 0.25000 1.00000 0.02460 O2 0.24600 0.59600 0.10430 1.00000 0.01590 O3 0.36800 0.49800 0.07080 1.00000 0.02760 O4 0.36000 0.25400 0.25000 1.00000 0.02340 O5 0.26800 0.41000 0.11300 1.00000 0.02380 O6 0.24300 0.34700 0.21320 1.00000 0.02150 O7 0.38700 0.54800 0.13850 1.00000 0.02580 O8 0.13500 0.50800 0.14590 1.00000 0.03200 O9 0.39100 0.24800 0.10290 1.00000 0.04920 O10 0.12900 0.25700 0.10910 1.00000 0.04780 O11 0.12400 0.24400 0.03600 1.00000 0.05540 O12 0.27200 0.20200 0.14300 1.00000 0.05100 O13 0.37500 0.29600 0.03170 1.00000 0.04410 O14 0.22900 0.43600 0.03620 1.00000 0.02960 O15 0.39700 0.48600 0.21280 1.00000 0.05300 O16 0.11400 0.46900 0.07940 1.00000 0.02840 O17 0.36200 0.50000 0.00000 1.00000 0.07240 O18 0.27400 0.58400 0.17910 1.00000 0.04390 O19 0.14100 0.52400 0.21330 1.00000 0.05670 O20 0.27200 0.15900 0.00380 1.00000 0.05310 O21 0.25000 0.31800 0.07230 1.00000 0.06650 O22 0.37300 0.22100 0.18810 1.00000 0.02860 O23 0.12300 0.26700 0.17630 1.00000 0.03150 O24 0.10400 0.50000 0.00000 1.00000 0.07290 O25 0.29800 0.66200 0.22210 1.00000 0.02480 O26 0.26500 0.45900 0.25000 1.00000 0.07010 O-H27 0.29700 0.39300 0.16620 1.00000 0.02110 O-H28 0.29200 0.13200 0.05550 1.00000 0.01930 Wat29 0.50000 0.15300 0.22410 1.00000 0.02080 Wat30 0.50000 0.88900 0.12390 1.00000 0.04260 Wat31 0.50000 0.39300 0.16920 1.00000 0.03780 Wat32 0.00000 0.12700 0.09230 1.00000 0.03010 Wat33 0.50000 0.14300 0.05830 1.00000 0.04080 Wat34 0.50000 0.49500 0.03430 1.00000 0.03060 Wat35 0.50000 0.41500 0.11310 1.00000 0.06050 Wat36 0.50000 0.21000 0.14680 1.00000 0.03280 Wat37 0.50000 0.93100 0.04040 1.00000 0.08000 Wat38 0.00000 0.39300 0.20170 1.00000 0.04110 Wat39 0.50000 0.17200 0.01030 1.00000 0.06180 Wat40 0.50000 0.10100 0.10670 1.00000 0.00160