#------------------------------------------------------------------------------ #$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $ #$Revision: 1210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9002888.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_9002888 loop_ _publ_author_name 'Locock, A. J.' 'Burns, P. C.' _publ_section_title ; The crystal structure of synthetic autunite, Ca[(UO2)(PO4)]2(H2O)11 ; _journal_name_full 'American Mineralogist' _journal_page_first 240 _journal_page_last 244 _journal_volume 88 _journal_year 2003 _chemical_formula_sum 'Ca0.86 H22 O23 P2 U2' _chemical_name_mineral Autunite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 14.0135 _cell_length_b 20.7121 _cell_length_c 6.9959 _cell_volume 2030.553 _exptl_crystal_density_diffrn 3.149 _[local]_cod_chemical_formula_sum_orig 'U2 P2 Ca.86 O23 H22' _cod_database_code 9002888 _amcsd_database_code AMCSD#0002976 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,z -x,1/2+y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 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 0.12500 0.54120 0.74980 1.00000 0.01200 P1 0.12450 0.50030 0.24780 1.00000 0.01300 Ca1 0.12510 0.75000 0.45010 0.86000 0.02900 O1 0.12350 0.45510 0.74820 1.00000 0.02600 O2 0.12500 0.62780 0.74720 1.00000 0.02100 O3 0.12520 0.54400 0.07330 1.00000 0.02900 O4 0.03730 0.45600 0.24510 1.00000 0.02800 O5 0.21180 0.45570 0.25530 1.00000 0.03200 O6 0.12060 0.54520 0.42260 1.00000 0.02300 O7 0.75910 0.25000 0.28510 1.00000 0.04100 O8 0.23680 0.66470 0.35100 1.00000 0.07200 O9 0.01260 0.66450 0.34380 1.00000 0.06300 O10 0.00020 0.25000 0.28330 1.00000 0.05500 O11 0.12630 0.75000 0.07570 1.00000 0.03900 O12 0.32570 0.66140 -0.02550 1.00000 0.06200 O13 0.07590 0.33790 0.02430 1.00000 0.05700 H1 0.72600 0.28300 0.22200 1.00000 0.05000 H2 0.19700 0.63300 0.41200 1.00000 0.05000 H3 0.22100 0.65400 0.21500 1.00000 0.05000 H4 0.03300 0.61910 0.33500 1.00000 0.05000 H5 0.00800 0.66500 0.20100 1.00000 0.05000 H6 0.03700 0.28510 0.23300 1.00000 0.05000 H7 0.13000 0.70560 0.04400 1.00000 0.05000 H8 0.27200 0.67400 0.05800 1.00000 0.05000 H9 0.39720 0.65500 -0.02700 1.00000 0.05000 H10 0.06800 0.38190 0.07500 1.00000 0.05000 H11 0.14830 0.33600 0.02200 1.00000 0.05000