#------------------------------------------------------------------------------ #$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $ #$Revision: 284046 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004619.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_9004619 loop_ _publ_author_name 'Jackson, J. M.' 'Burns, P. C.' _publ_section_title ; A re-evaluation of the structure of weeksite, a uranyl silicate framework mineral ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 187 _journal_page_last 195 _journal_paper_doi 10.2113/gscanmin.39.1.187 _journal_volume 39 _journal_year 2001 _chemical_formula_sum 'Ba Ca0.48 H4.74 K4.96 O72.12 Si20 U8' _chemical_name_mineral Weeksite _space_group_IT_number 67 _symmetry_space_group_name_Hall '-C 2a 2a' _symmetry_space_group_name_H-M 'C m m b' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.209 _cell_length_b 14.248 _cell_length_c 35.869 _cell_volume 7261.673 _database_code_amcsd 0005712 _exptl_crystal_density_diffrn 3.636 _cod_original_formula_sum 'U8 Si20 K4.96 Ca.48 Ba O72.12 H4.74' _cod_database_code 9004619 loop_ _space_group_symop_operation_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_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 U(1) 0.00940 0.01810 0.01240 0.00000 0.00000 -0.00180 U(2) 0.01410 0.03170 0.01080 0.00000 0.00000 -0.00410 U(3) 0.01520 0.04050 0.00990 0.00090 0.00000 0.00000 U(4) 0.00980 0.01790 0.01410 -0.00060 0.00000 0.00000 K(1) 0.01840 0.03920 0.05440 0.00000 0.00070 0.00000 Ca(1) 0.01840 0.03920 0.05440 0.00000 0.00070 0.00000 Ba(1) 0.01840 0.03920 0.05440 0.00000 0.00070 0.00000 Wat(1) 0.01840 0.03920 0.05440 0.00000 0.00070 0.00000 K(2) 0.02740 0.04370 0.06230 0.00000 0.00650 0.00000 Ca(2) 0.02740 0.04370 0.06230 0.00000 0.00650 0.00000 Ba(2) 0.02740 0.04370 0.06230 0.00000 0.00650 0.00000 Wat(2) 0.02740 0.04370 0.06230 0.00000 0.00650 0.00000 K(3) 0.05290 0.05310 0.08540 0.00000 -0.03970 0.00000 K(4) 0.04620 0.03280 0.04290 0.00000 0.00200 0.00000 K(5) 0.01950 0.02930 0.07180 0.00000 -0.00200 0.00000 K(6) 0.07050 0.03290 0.08690 0.00000 0.02100 0.00000 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 _atom_site_type_symbol _atom_site_attached_hydrogens U(1) 0.25000 0.25430 0.15016 1.00000 0.01330 U 0 U(2) 0.25000 0.25450 0.34843 1.00000 0.01890 U 0 U(3) 0.00000 0.25000 0.40027 1.00000 0.02190 U 0 U(4) 0.00000 0.25000 0.09875 1.00000 0.01390 U 0 Si(1) 0.25000 0.19370 0.24960 1.00000 0.00500 Si 0 Si(2) 0.04870 0.11000 0.24910 1.00000 0.00720 Si 0 Si(3) 0.25000 0.25170 0.43710 1.00000 0.02330 Si 0 Si(4) 0.25000 0.24940 0.06270 1.00000 0.01120 Si 0 Si(5) 0.00000 0.25000 0.18630 1.00000 0.01640 Si 0 Si(6) 0.00000 0.25000 0.31170 1.00000 0.01860 Si 0 Si(7) 0.00000 0.19000 0.00000 0.50000 0.01960 Si 0 Si(8) -0.20310 0.11020 0.00010 0.50000 0.02090 Si 0 Si(9) 0.00000 0.19300 0.50000 0.50000 0.03500 Si 0 Si(10) 0.20100 0.11000 0.50000 0.50000 0.03430 Si 0 K(1) 0.08880 0.50000 0.16020 0.02000 0.03730 K 0 Ca(1) 0.08880 0.50000 0.16020 0.12000 0.03730 Ca 0 Ba(1) 0.08880 0.50000 0.16020 0.25000 0.03730 Ba 0 Wat(1) 0.08880 0.50000 0.16020 0.23000 0.03730 O 2 K(2) 0.91140 0.00000 0.33760 0.02000 0.04450 K 0 Ca(2) 0.91140 0.00000 0.33760 0.12000 0.04450 Ca 0 Ba(2) 0.91140 0.00000 0.33760 0.25000 0.04450 Ba 0 Wat(2) 0.91140 0.00000 0.33760 0.33000 0.04450 O 2 K(3) 0.16000 0.00000 0.41610 0.62000 0.06380 K 0 K(4) 0.84100 0.00000 0.40920 0.56000 0.04060 K 0 K(5) 0.15900 0.50000 0.08900 0.62000 0.04020 K 0 K(6) 0.15700 0.00000 0.08360 0.64000 0.06340 K 0 O(1) 0.25000 0.26100 0.21320 1.00000 0.02790 O 0 O(2) 0.00000 0.25000 -0.03690 1.00000 0.02600 O 0 O(3) 0.25000 0.25800 0.28580 1.00000 0.02580 O 0 O(4) 0.00000 0.25000 0.46260 1.00000 0.04340 O 0 O(5) -0.16200 0.24800 0.08980 1.00000 0.02440 O 0 O(6) 0.16050 0.12280 0.24890 1.00000 0.01590 O 0 O(7) -0.08900 0.75400 0.15760 1.00000 0.02500 O 0 O(8) 0.08800 0.26000 0.34080 1.00000 0.02220 O 0 O(9) 0.00200 0.15900 0.21340 1.00000 0.02510 O 0 O(10) 0.00400 0.15400 0.28660 1.00000 0.03860 O 0 O(11) 0.25000 0.16000 0.46320 1.00000 0.03500 O 0 O(12) 0.16100 0.25000 0.40890 1.00000 0.02940 O 0 O(13) 0.25000 0.38100 0.14630 1.00000 0.01460 O 0 O(14) 0.25000 0.38300 0.35030 1.00000 0.03670 O 0 O(15) 0.00000 0.12600 0.09930 1.00000 0.03140 O 0 O(16) 0.25000 0.12900 0.14990 1.00000 0.02020 O 0 O(17) 0.25000 0.12600 0.34650 1.00000 0.05050 O 0 O(18) -0.00100 0.12400 0.39940 1.00000 0.03710 O 0 O(19) 0.02500 0.00000 0.24910 1.00000 0.01010 O 0 O(20) 0.25000 0.15700 0.03640 1.00000 0.02500 O 0 O(21) -0.25000 0.15800 0.03610 1.00000 0.01920 O 0 O(22) 0.25000 0.34100 0.46330 1.00000 0.04670 O 0 O(23) 0.25000 0.00000 0.49800 1.00000 0.06750 O 0 O(24) -0.25000 0.00000 0.00200 1.00000 0.06870 O 0 O(25) -0.09100 0.11900 0.00000 0.50000 0.03010 O 0 O(26) 0.09000 0.12600 0.50000 0.50000 0.05500 O 0 Wat(27) -0.10600 0.50000 0.16800 1.00000 0.01400 O 2 Wat(28) 0.25000 0.50000 0.24900 1.00000 0.31210 O 2 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius ; 2023-05-23T09:18:58+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0005712