#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004924.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_9004924 loop_ _publ_author_name 'Locock, A. J.' 'Kinman, W. S.' 'Burns, P. C.' _publ_section_title ; The structure and composition of uranospathite, Al1-xVacancyx[(UO2)(PO4)]2(H2O)20+3xF1-3x, x = 0 - 0.33, a non-centrosymmetric flourine-bearing mineral of the autunite group, and of a related synthetic lower hydrate, Al0.67Vacancy0.33[(UO2)(PO4)]2(H2O)15.5 Sample: AlUP ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 989 _journal_page_last 1003 _journal_paper_doi 10.2113/gscanmin.43.3.989 _journal_volume 43 _journal_year 2005 _chemical_formula_structural Al0.67[(UO2)(PO4)]2(H2O)15.5 _chemical_formula_sum 'Al0.67 O27.5 P2 U2' _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.418 _cell_angle_beta 89.676 _cell_angle_gamma 81.863 _cell_length_a 7.0020 _cell_length_b 13.7120 _cell_length_c 14.0243 _cell_volume 1305.437 _database_code_amcsd 0006022 _exptl_crystal_density_diffrn 2.534 _cod_original_formula_sum 'Al.67 U2 P2 O27.5' _cod_database_code 9004924 _amcsd_formula_title Al0.67[(UO2)(PO4)]2(H2O)15.5 loop_ _space_group_symop_operation_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 U1 0.01200 0.02800 0.00900 -0.00400 0.00400 -0.00700 U2 0.01000 0.01600 0.01100 -0.00100 -0.00100 -0.00200 P1 0.01200 0.04200 0.00800 -0.00500 0.00100 -0.00900 P2 0.01200 0.01600 0.01200 -0.00100 0.00200 -0.00200 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 Al1 -0.48630 -0.00950 0.25040 0.67000 0.04100 U1 0.23360 0.56390 0.36220 1.00000 0.01600 U2 -0.23280 0.43670 0.13790 1.00000 0.01300 P1 -0.24940 0.49930 0.37340 1.00000 0.02000 P2 0.24860 0.50140 0.12300 1.00000 0.01400 O1 -0.19310 0.43360 0.47450 1.00000 0.02700 O2 0.21000 0.57210 0.02280 1.00000 0.01500 O3 0.09810 0.42500 0.15500 1.00000 0.02600 O4 -0.43800 0.56810 0.37360 1.00000 0.03400 O5 0.26800 0.56060 0.20100 1.00000 0.02300 O6 0.44500 0.43390 0.12180 1.00000 0.01200 O7 -0.24840 0.42290 0.30310 1.00000 0.01700 O8 -0.08990 0.56230 0.35060 1.00000 0.01800 O9 0.27700 0.43060 0.38630 1.00000 0.02700 O10 -0.26320 0.57060 0.11060 1.00000 0.02400 O11 0.19780 0.69400 0.34200 1.00000 0.03000 O12 -0.19590 0.30030 0.16890 1.00000 0.02100 O13 0.42290 0.25050 0.05990 1.00000 0.02300 O14 -0.04210 0.75240 0.03270 1.00000 0.04600 O15 0.05550 0.24920 0.47750 1.00000 0.04400 O16 -0.22500 0.73280 0.22420 1.00000 0.09100 O17 0.21960 0.24560 0.29360 1.00000 0.02600 O18 0.39760 0.75290 0.11970 1.00000 0.05000 O19 -0.41700 0.23370 0.37810 1.00000 0.05300 O20 -0.02330 0.08370 0.10490 1.00000 0.04700 O21 0.38700 0.26100 0.55720 1.00000 0.09100 O22 -0.00500 0.05210 0.51080 0.50000 0.03700 O23 -0.35200 0.08430 0.16980 1.00000 0.09600 O24 -0.51500 -0.05110 0.12660 1.00000 0.09600 O25 -0.23900 -0.08680 0.24750 1.00000 0.09600 O26 -0.40400 0.04980 0.35760 1.00000 0.09600 O27 -0.58700 -0.11660 0.32780 1.00000 0.09600 O28 -0.72800 0.07270 0.22800 1.00000 0.09600 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0006022