data_global _chemical_name_mineral 'Metaschoepite' loop_ _publ_author_name 'Klingensmith A L' 'Deely K M' 'Kinman W S' 'Kelly V' 'Burns P C' _journal_name_full 'American Mineralogist' _journal_volume 92 _journal_year 2007 _journal_page_first 662 _journal_page_last 669 _publ_section_title ; Neptunium incorporation in sodium-substituted metaschoepite Sample: Na-Ms-CRY-Np ; _database_code_amcsd 0004317 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na1.22 U8 O39.09 H28.18' _cell_length_a 14.6401 _cell_length_b 14.0417 _cell_length_c 16.7044 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3433.955 _exptl_crystal_density_diffrn 5.002 _symmetry_space_group_name_H-M 'P b c n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-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 Na21 0.50110 0.66280 0.28400 0.61000 0.04000 U1 0.23574 0.74017 0.38168 1.00000 0.01470 U2 0.27735 0.76422 0.60929 1.00000 0.01475 U3 0.25531 0.51527 0.24250 1.00000 0.01534 U4 0.25387 0.51696 0.51512 1.00000 0.01435 O1 0.16840 0.74230 0.62630 1.00000 0.03000 O2 0.14490 0.47740 0.23050 1.00000 0.03200 O3 0.12030 0.75220 0.41090 1.00000 0.02900 O4 0.39600 0.77790 0.60120 1.00000 0.02900 O5 0.36930 0.54830 0.26200 1.00000 0.02400 O6 0.13680 0.53410 0.53680 1.00000 0.02100 O7 0.34730 0.73270 0.34790 1.00000 0.01900 O8 0.36660 0.49600 0.48760 1.00000 0.02800 O9 0.24170 0.92170 0.62120 1.00000 0.01240 O-H10 0.21370 0.36040 0.47050 1.00000 0.01300 O11 0.27300 0.67340 0.49890 1.00000 0.01800 O-H12 0.21410 0.56270 0.37630 1.00000 0.01600 O-H13 0.30570 0.60040 0.64600 1.00000 0.01300 O-H14 0.19210 0.68450 0.24910 1.00000 0.01700 O-H15 0.21080 0.87920 0.31330 1.00000 0.01500 Wat16A 0.00000 0.73800 0.25000 0.33000 0.04000 Wat16B 0.00000 0.68300 0.25000 0.60000 0.04000 Wat17 0.49530 0.40390 0.14890 0.98000 0.04000 Wat18 -0.01630 0.66410 0.54960 1.00000 0.04000 Wat19 0.02330 0.54800 0.37580 0.98000 0.04000 Wat20 0.50610 0.62060 0.40200 0.70000 0.04000 Wat22 0.50000 0.81980 0.25000 0.84000 0.04000 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 0.02400 0.00970 0.01040 -0.00110 0.00060 0.00000 U2 0.02390 0.00860 0.01170 0.00050 -0.00230 -0.00170 U3 0.02820 0.00870 0.00920 -0.00030 -0.00080 -0.00060 U4 0.02500 0.00830 0.00970 0.00040 0.00050 0.00100 O1 0.04500 0.00100 0.04300 0.01000 0.00500 -0.00100 O2 0.04000 0.04600 0.00900 0.00500 0.00700 -0.01200 O3 0.02300 0.02900 0.03400 0.01300 -0.01300 0.00300 O4 0.03300 0.03200 0.02100 0.00400 -0.01100 -0.00300 O5 0.01700 0.02700 0.02700 0.00000 -0.01200 -0.01700 O6 0.01200 0.02600 0.02600 0.00300 -0.01000 0.00900 O7 0.00600 0.02600 0.02400 -0.00100 -0.00300 -0.00900 O8 0.03700 0.02400 0.02200 0.00100 -0.00300 0.00700