#------------------------------------------------------------------------------ #$Date: 2023-05-11 10:12:40 +0300 (Thu, 11 May 2023) $ #$Revision: 283681 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010599.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_9010599 loop_ _publ_author_name 'Finch, R. J.' 'Burns, P. C.' 'Hawthorne, F. C.' 'Ewing, R. C.' _publ_section_title ;Refinement of the crystal structure of billietite, Ba [(UO2)6 O4 (OH)6] (H2O)8 ; _journal_issue 5 _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1197 _journal_page_last 1205 _journal_paper_doi 10.2113/gscanmin.44.5.1197 _journal_volume 44 _journal_year 2006 _chemical_compound_source 'Shaba, Democratic Republic of Congo' _chemical_formula_sum 'Ba H22 O30 U6' _chemical_name_mineral Billietite _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2ab' _symmetry_space_group_name_H-M 'P b n 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.0941 _cell_length_b 30.211 _cell_length_c 7.1563 _cell_volume 2614.732 _database_code_amcsd 0006120 _exptl_crystal_density_diffrn 5.211 _cod_original_formula_sum 'Ba U6 O30 H6' _cod_database_code 9010599 loop_ _space_group_symop_operation_xyz x,y,z 1/2-x,1/2+y,z 1/2+x,1/2-y,1/2+z -x,-y,1/2+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 Ba 0.01850 0.02130 0.02200 -0.00110 0.00030 0.00050 U1 0.00930 0.01530 0.00840 -0.00030 -0.00010 -0.00010 U2 0.00790 0.01540 0.01150 -0.00010 -0.00050 0.00060 U3 0.00830 0.01560 0.00850 0.00060 -0.00010 -0.00050 U4 0.00910 0.01720 0.00760 -0.00040 -0.00050 -0.00040 U5 0.00930 0.01730 0.00790 0.00030 0.00040 -0.00050 U6 0.00670 0.01660 0.01040 0.00020 0.00000 -0.00060 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_type_symbol _atom_site_attached_hydrogens Ba 0.63786 0.87627 0.31550 0.02060 Ba 0 U1 0.55842 0.74671 0.00092 0.01100 U 0 U2 0.74723 0.73833 0.53910 0.01160 U 0 U3 0.93753 0.74265 0.99884 0.01080 U 0 U4 0.55865 0.00466 0.01958 0.01130 U 0 U5 0.94118 0.00557 0.01401 0.01150 U 0 U6 0.74929 0.01411 0.44810 0.01130 U 0 O1 0.52130 0.69030 0.95200 0.02000 O 0 O2 0.59900 0.80240 0.05800 0.01760 O 0 O3 0.74310 0.68040 0.59900 0.01830 O 0 O4 0.74640 0.79360 0.44500 0.01710 O 0 O5 0.97530 0.68660 0.95200 0.01690 O 0 O6 0.89930 0.79830 0.05200 0.02020 O 0 O7 0.60620 0.94770 0.03200 0.02320 O 0 O8 0.51150 0.06160 0.01100 0.01660 O 0 O9 0.89650 0.94940 0.98000 0.02300 O 0 O10 0.98350 0.06240 0.03900 0.01900 O 0 O11 0.73810 0.95380 0.47300 0.01940 O 0 O12 0.75470 0.07330 0.43200 0.01160 O 0 O-H13 0.60160 0.72380 0.32200 0.01390 O 1 O14 0.59350 0.75580 0.69100 0.01570 O 0 O15 0.90380 0.74960 0.68800 0.01070 O 0 O-H16 0.89120 0.72110 0.32200 0.01390 O 1 O-H17 0.74640 0.72440 0.96800 0.01840 O 1 O18 0.57790 0.01360 0.32600 0.01660 O 0 O-H19 0.61470 0.02100 0.69700 0.01370 O 1 O-H20 0.88800 0.02290 0.69100 0.01280 O 1 O21 0.91610 0.00430 0.32500 0.02050 O 0 O-H22 0.74920 0.02720 0.07600 0.01520 O 1 OW23 0.77390 0.87330 0.99500 0.03020 O 2 OW24 0.92200 0.63120 0.31400 0.03190 O 2 OW25 0.41290 0.88830 0.20200 0.03270 O 2 OW26 0.91790 0.11440 0.69000 0.03820 O 2 OW27 0.56450 0.63450 0.30000 0.04110 O 2 OW28 0.74190 0.62490 0.02500 0.05390 O 2 OW29 0.63400 0.86020 0.69600 0.05230 O 2 OW30 0.86400 0.87550 0.39000 0.04520 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 9574 2023-05-10 09:00:05Z saulius ; 2023-05-10T18:52:40+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; 2 'Saulius Gra\