#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004673.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_9004673 loop_ _publ_author_name 'Krivovichev, S. V.' 'Burns, P. C.' _publ_section_title ; Crystal chemistry of uranyl molybdates. VI. New uranyl molybdate units in the structures of Cs4[(UO2)3O(MoO4)2(MoO5)] and Cs6[(UO2)(MoO4)4] ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 201 _journal_page_last 209 _journal_volume 40 _journal_year 2002 _chemical_formula_structural Cs6[(UO2)(MoO4)4] _chemical_formula_sum 'Cs6 Mo4 O18 U' _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.713 _cell_angle_beta 95.281 _cell_angle_gamma 106.182 _cell_length_a 11.613 _cell_length_b 12.545 _cell_length_c 14.466 _cell_volume 1947.728 _exptl_crystal_density_diffrn 4.366 _[local]_cod_chemical_formula_sum_orig 'U Mo4 Cs6 O18' _cod_original_cell_volume 1947.729 _cod_database_code 9004673 loop_ _symmetry_equiv_pos_as_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 U(1) 0.01990 0.02130 0.01750 0.00820 0.00440 0.00500 U(2) 0.01950 0.01800 0.02330 0.00680 0.00440 0.00590 Mo(1) 0.01700 0.02370 0.02580 0.00810 0.00430 0.00750 Mo(2) 0.01790 0.02020 0.02850 0.00520 0.00320 0.00730 Mo(3) 0.03070 0.02860 0.01680 0.00930 0.00430 0.00440 Mo(4) 0.02150 0.03510 0.02440 0.00710 0.00350 0.00860 Mo(5) 0.03450 0.03040 0.01760 0.01200 0.00560 0.00500 Mo(6) 0.02260 0.02990 0.02720 0.00730 0.00450 0.01030 Cs(1) 0.02180 0.03360 0.02530 0.00860 0.00320 0.00710 Cs(2) 0.02380 0.03030 0.02790 0.00880 0.00590 0.00730 Cs(3) 0.02940 0.03480 0.03600 0.00760 0.00160 0.00580 Cs(4) 0.02920 0.03740 0.03750 0.00960 0.00380 0.01100 Cs(5) 0.03060 0.04860 0.02960 0.01370 0.00410 0.01080 Cs(6) 0.03560 0.05080 0.03170 0.01850 0.00590 0.00130 Cs(7) 0.03700 0.03330 0.03770 0.01430 0.01010 0.00960 Cs(8) 0.04320 0.03190 0.03760 0.01050 0.00670 0.00490 Cs(9) 0.05520 0.03200 0.03500 0.01810 0.00160 0.00970 O(1) 0.02500 0.02900 0.00700 0.01000 -0.00800 0.00500 O(2) 0.03600 0.03600 0.03400 0.01900 0.00500 0.02000 O(3) 0.03300 0.04800 0.03700 0.02300 0.00900 0.00600 O(4) 0.04000 0.04800 0.02200 0.01800 -0.00200 0.00000 O(5) 0.03600 0.02900 0.06000 0.01600 0.00100 0.01200 O(6) 0.04100 0.04200 0.03900 0.01400 0.01900 0.00900 O(7) 0.01800 0.02800 0.03000 -0.00200 0.00300 0.00500 O(8) 0.04600 0.02800 0.03600 0.01400 0.00900 0.00000 O(9) 0.03800 0.01900 0.03000 0.00400 0.00400 0.00100 O(10) 0.03400 0.04300 0.03000 0.01300 0.01100 -0.00800 O(11) 0.03900 0.04400 0.02900 0.01400 0.01800 0.01100 O(12) 0.02500 0.03400 0.03500 0.00400 -0.00200 0.01200 O(13) 0.04400 0.04300 0.03500 0.01600 0.01700 0.01900 O(14) 0.09000 0.05200 0.05000 0.04400 0.01200 0.01000 O(15) 0.04300 0.04600 0.03900 0.01800 0.01300 0.01200 O(16) 0.03000 0.03700 0.07000 0.00400 0.01700 0.01000 O(17) 0.03800 0.04600 0.03300 0.01600 0.01500 0.01100 O(18) 0.03600 0.06400 0.03400 0.01600 0.01000 0.02000 O(19) 0.02100 0.05300 0.07000 0.00000 -0.00400 0.01600 O(20) 0.04000 0.06100 0.06000 0.02500 0.02100 0.02800 O(21) 0.03000 0.06400 0.05200 0.00800 0.00600 0.04300 O(22) 0.06300 0.11000 0.02100 0.03300 -0.00600 0.00500 O(23) 0.10000 0.10000 0.02400 0.04000 -0.02400 -0.00700 O(24) 0.04100 0.03500 0.04100 0.00500 0.01300 0.00700 O(25) 0.14000 0.04000 0.03700 0.05700 0.04200 0.01200 O(26) 0.05700 0.03200 0.03700 0.02100 0.00900 0.00600 O(27) 0.03400 0.04300 0.07000 0.00300 0.00800 -0.01100 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv U(1) 0.49766 0.75078 0.49960 0.01910 U(2) 0.00000 0.00000 0.00000 0.01990 Mo(1) 0.80260 0.19340 -0.02500 0.02160 Mo(2) 0.80050 0.68840 -0.02650 0.02220 Mo(3) 0.59750 0.21770 0.24680 0.02550 Mo(4) 0.16050 0.66230 0.42130 0.02720 Mo(5) 0.58030 0.71580 0.24400 0.02720 Mo(6) 0.16920 0.17660 0.43940 0.02620 Cs(1) 0.62409 0.91593 0.05655 0.02700 Cs(2) 0.37111 0.58264 -0.06254 0.02720 Cs(3) 0.62299 0.07383 -0.29694 0.03460 Cs(4) 0.62220 0.58160 -0.29980 0.03470 Cs(5) 0.96117 0.26020 0.25343 0.03590 Cs(6) 0.96309 0.83270 0.25071 0.03980 Cs(7) 0.22546 0.96973 0.58646 0.03490 Cs(8) 0.21370 0.47257 0.59664 0.03840 Cs(9) 0.06960 0.55393 0.13668 0.04000 O(1) 0.06190 0.04540 0.12910 0.02000 O(2) 0.87020 0.10410 0.03380 0.03200 O(3) 0.44180 0.87270 0.52000 0.03800 O(4) 0.30720 0.13300 0.42650 0.03800 O(5) 0.85780 0.61330 0.04410 0.04100 O(6) 0.30460 0.63240 0.42390 0.04000 O(7) 0.86380 0.84230 0.02330 0.02800 O(8) 0.55230 0.62970 0.47990 0.03700 O(9) 0.86200 0.33810 0.03890 0.03100 O(10) 0.83950 0.65040 -0.13990 0.03800 O(11) 0.54270 0.78110 0.35940 0.03600 O(12) 0.17840 0.30040 0.40060 0.03200 O(13) 0.54980 0.27830 0.35690 0.03800 O(14) 0.61800 0.59400 0.24500 0.06000 O(15) 0.64900 0.14510 -0.02980 0.04100 O(16) 0.64750 0.64800 -0.03200 0.04800 O(17) 0.83940 0.18830 -0.13980 0.03800 O(18) 0.14610 0.20300 0.55970 0.04300 O(19) 0.04060 0.07000 0.36900 0.05300 O(20) 0.70200 0.81500 0.21840 0.04800 O(21) 0.16730 0.77800 0.37350 0.04500 O(22) 0.48000 0.19200 0.15570 0.06500 O(23) 0.45500 0.68600 0.15400 0.07900 O(24) 0.72500 0.32220 0.22850 0.04000 O(25) 0.63900 0.09500 0.24920 0.06200 O(26) 0.12400 0.69050 0.53560 0.04100 O(27) 0.04700 0.54420 0.34200 0.05400