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-AB1 ; _database_code_amcsd 0004318 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na1.16 U8 O37.9 H27.8' _cell_length_a 14.6317 _cell_length_b 14.0147 _cell_length_c 16.6977 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3424.012 _exptl_crystal_density_diffrn 4.976 _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 0.50640 0.67640 0.28320 0.58000 0.04000 U1 0.23479 0.74265 0.37739 1.00000 0.01824 U2 0.28370 0.76835 0.60448 1.00000 0.01861 U3 0.25685 0.51221 0.24135 1.00000 0.01698 U4 0.25692 0.51835 0.51248 1.00000 0.02172 O1 0.17000 0.74620 0.61310 1.00000 0.04200 O2 0.15060 0.46540 0.23260 1.00000 0.03700 O3 0.12060 0.74240 0.41560 1.00000 0.02400 O4 0.40250 0.78370 0.59830 1.00000 0.02100 O5 0.37150 0.55860 0.25080 1.00000 0.02700 O6 0.14150 0.54770 0.53170 1.00000 0.03500 O7 0.34490 0.74190 0.33680 1.00000 0.02400 O8 0.36700 0.48750 0.48980 1.00000 0.04900 O9 0.24910 0.92370 0.61950 1.00000 0.03300 O-H10 0.20850 0.36380 0.47050 1.00000 0.02300 O-H11 0.29030 0.67290 0.49090 1.00000 0.04200 O-H12 0.21470 0.56350 0.37470 1.00000 0.02100 O-H13 0.31210 0.60300 0.64120 1.00000 0.02000 O-H14 0.18930 0.68400 0.24490 1.00000 0.01800 O-H15 0.19070 0.88400 0.31560 1.00000 0.02200 Wat16A 0.00000 0.75500 0.25000 0.26000 0.04000 Wat16B 0.00000 0.66200 0.25000 0.74000 0.04000 Wat17 0.50080 0.40490 0.14500 0.75000 0.04000 Wat18 -0.01830 0.64850 0.56370 0.87000 0.04000 Wat19 0.02640 0.54490 0.37680 0.89000 0.04000 Wat20 0.49830 0.63690 0.41520 0.61000 0.04000 Wat22 0.50000 0.81700 0.25000 0.66000 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 0.02750 0.01250 0.01470 0.00050 0.00000 -0.00190 U2 0.03270 0.01260 0.01050 0.00200 -0.00170 -0.00180 U3 0.03100 0.01230 0.00770 0.00080 -0.00120 0.00010 U4 0.03530 0.01440 0.01550 -0.00060 0.00050 0.00090 O1 0.06100 0.02100 0.04400 0.00600 -0.02600 -0.01000 O2 0.07800 0.01400 0.01900 0.01600 -0.01600 -0.00900 O3 0.02600 0.02200 0.02500 -0.00200 0.01400 0.01300 O4 0.04300 0.00900 0.01000 0.00300 0.00100 0.00300 O5 0.01700 0.02800 0.03400 -0.01300 0.00900 -0.00200 O6 0.03400 0.02800 0.04400 0.00200 -0.02900 0.01800 O7 0.02500 0.02500 0.02300 0.00000 -0.01000 -0.01300 O8 0.10200 0.03000 0.01300 0.00000 0.00400 0.00200 O9 0.06900 0.02400 0.00600 -0.00100 0.00200 0.00500 O-H10 0.03400 0.01100 0.02300 0.00100 0.00000 -0.00500 O-H11 0.09200 0.01600 0.01800 -0.00500 -0.00500 0.00400 O-H12 0.04300 0.00900 0.01100 -0.00100 -0.00100 0.00100 O-H13 0.03900 0.00800 0.01200 -0.00300 0.00000 0.00100 O-H14 0.01700 0.01800 0.01900 -0.00400 -0.00200 0.00600