#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9004619.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9004619 _chemical_name 'Weeksite' loop_ _publ_author_name 'Jackson J M' 'Burns P C' _journal_name_full "The Canadian Mineralogist" _journal_volume 39 _journal_year 2001 _journal_page_first 187 _journal_page_last 195 _publ_section_title ; A re-evaluation of the structure of weeksite, a uranyl silicate framework mineral ; _chemical_formula_sum 'U8 Si20 K4.96 Ca.48 Ba O72.12 H4.74' _cell_length_a 14.209 _cell_length_b 14.248 _cell_length_c 35.869 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 7261.673 _symmetry_space_group_name_H-M 'C m m b' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,1/2+y,z' '1/2-x,+y,z' 'x,1/2-y,-z' '1/2+x,-y,-z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' 'x,1/2+y,-z' '1/2+x,+y,-z' '-x,1/2-y,z' '1/2-x,-y,z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_Uiso_or_equiv U(1) 0.25000 0.25430 0.15016 1.00000 0.01330 U(2) 0.25000 0.25450 0.34843 1.00000 0.01890 U(3) 0.00000 0.25000 0.40027 1.00000 0.02190 U(4) 0.00000 0.25000 0.09875 1.00000 0.01390 Si(1) 0.25000 0.19370 0.24960 1.00000 0.00500 Si(2) 0.04870 0.11000 0.24910 1.00000 0.00720 Si(3) 0.25000 0.25170 0.43710 1.00000 0.02330 Si(4) 0.25000 0.24940 0.06270 1.00000 0.01120 Si(5) 0.00000 0.25000 0.18630 1.00000 0.01640 Si(6) 0.00000 0.25000 0.31170 1.00000 0.01860 Si(7) 0.00000 0.19000 0.00000 0.50000 0.01960 Si(8) -0.20310 0.11020 0.00010 0.50000 0.02090 Si(9) 0.00000 0.19300 0.50000 0.50000 0.03500 Si(10) 0.20100 0.11000 0.50000 0.50000 0.03430 K(1) 0.08880 0.50000 0.16020 0.02000 0.03730 Ca(1) 0.08880 0.50000 0.16020 0.12000 0.03730 Ba(1) 0.08880 0.50000 0.16020 0.25000 0.03730 Wat(1) 0.08880 0.50000 0.16020 0.23000 0.03730 K(2) 0.91140 0.00000 0.33760 0.02000 0.04450 Ca(2) 0.91140 0.00000 0.33760 0.12000 0.04450 Ba(2) 0.91140 0.00000 0.33760 0.25000 0.04450 Wat(2) 0.91140 0.00000 0.33760 0.33000 0.04450 K(3) 0.16000 0.00000 0.41610 0.62000 0.06380 K(4) 0.84100 0.00000 0.40920 0.56000 0.04060 K(5) 0.15900 0.50000 0.08900 0.62000 0.04020 K(6) 0.15700 0.00000 0.08360 0.64000 0.06340 O(1) 0.25000 0.26100 0.21320 1.00000 0.02790 O(2) 0.00000 0.25000 -0.03690 1.00000 0.02600 O(3) 0.25000 0.25800 0.28580 1.00000 0.02580 O(4) 0.00000 0.25000 0.46260 1.00000 0.04340 O(5) -0.16200 0.24800 0.08980 1.00000 0.02440 O(6) 0.16050 0.12280 0.24890 1.00000 0.01590 O(7) -0.08900 0.75400 0.15760 1.00000 0.02500 O(8) 0.08800 0.26000 0.34080 1.00000 0.02220 O(9) 0.00200 0.15900 0.21340 1.00000 0.02510 O(10) 0.00400 0.15400 0.28660 1.00000 0.03860 O(11) 0.25000 0.16000 0.46320 1.00000 0.03500 O(12) 0.16100 0.25000 0.40890 1.00000 0.02940 O(13) 0.25000 0.38100 0.14630 1.00000 0.01460 O(14) 0.25000 0.38300 0.35030 1.00000 0.03670 O(15) 0.00000 0.12600 0.09930 1.00000 0.03140 O(16) 0.25000 0.12900 0.14990 1.00000 0.02020 O(17) 0.25000 0.12600 0.34650 1.00000 0.05050 O(18) -0.00100 0.12400 0.39940 1.00000 0.03710 O(19) 0.02500 0.00000 0.24910 1.00000 0.01010 O(20) 0.25000 0.15700 0.03640 1.00000 0.02500 O(21) -0.25000 0.15800 0.03610 1.00000 0.01920 O(22) 0.25000 0.34100 0.46330 1.00000 0.04670 O(23) 0.25000 0.00000 0.49800 1.00000 0.06750 O(24) -0.25000 0.00000 0.00200 1.00000 0.06870 O(25) -0.09100 0.11900 0.00000 0.50000 0.03010 O(26) 0.09000 0.12600 0.50000 0.50000 0.05500 Wat(27) -0.10600 0.50000 0.16800 1.00000 0.01400 Wat(28) 0.25000 0.50000 0.24900 1.00000 0.31210