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 Locality: synthetic Sample: Na-Ms-CRY ; _chemical_formula_sum 'Na1.09 U8 O38.328 H32' _cell_length_a 14.7050 _cell_length_b 14.0565 _cell_length_c 16.7051 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3452.958 _exptl_crystal_density_diffrn 4.953 _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_as_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 0.50250 0.65930 0.27560 0.54500 0.04000 U1 0.23566 0.73997 0.38244 1.00000 0.01284 U2 0.27743 0.76403 0.61003 1.00000 0.01368 U3 0.25494 0.51522 0.24274 1.00000 0.01410 U4 0.25380 0.51705 0.51584 1.00000 0.01329 O1 0.16130 0.74030 0.62730 1.00000 0.03210 O2 0.14070 0.47690 0.22920 1.00000 0.03050 O3 0.12050 0.75140 0.41390 1.00000 0.02450 O4 0.39640 0.78040 0.60150 1.00000 0.01830 O5 0.36920 0.55170 0.25970 1.00000 0.02530 O6 0.13720 0.53880 0.53830 1.00000 0.02060 O7 0.34870 0.73020 0.34680 1.00000 0.02550 O8 0.36940 0.49350 0.48900 1.00000 0.02920 O9 0.24190 0.91850 0.62190 1.00000 0.02170 O-H10 0.21130 0.36130 0.47160 1.00000 0.01720 O11 0.27370 0.67410 0.49840 1.00000 0.02450 O-H12 0.21160 0.56220 0.37810 1.00000 0.01510 O-H13 0.30860 0.60010 0.64560 1.00000 0.01520 O-H14 0.19360 0.68590 0.24870 1.00000 0.01530 O-H15 0.21370 0.87970 0.31360 1.00000 0.01370 Wat16A 0.00000 0.72300 0.25000 0.39000 0.04000 Wat16B 0.00000 0.68100 0.25000 0.46000 0.04000 Wat17 0.49240 0.40260 0.15510 0.78500 0.04000 Wat18 -0.01950 0.66420 0.55300 0.96700 0.04000 Wat19 0.02720 0.54860 0.37750 0.92600 0.04000 Wat20 0.50670 0.62240 0.40100 0.67400 0.04000 Wat22 0.50000 0.81860 0.25000 0.77400 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 0.02174 0.00874 0.00805 -0.00061 -0.00010 0.00018 U2 0.02134 0.00830 0.01139 0.00077 -0.00230 -0.00190 U3 0.02619 0.00854 0.00757 -0.00025 -0.00077 -0.00003 U4 0.02316 0.00811 0.00860 0.00063 0.00093 0.00093 O1 0.03400 0.02200 0.04000 0.00000 0.00100 -0.00900 O2 0.03300 0.03900 0.01900 -0.00500 0.00100 -0.00500 O3 0.01900 0.01900 0.03600 0.00000 0.00300 0.00000 O4 0.02600 0.01800 0.01000 -0.00200 0.00000 -0.00400 O5 0.03000 0.02200 0.02400 0.00300 0.00000 -0.00400 O6 0.02000 0.02400 0.01800 0.00100 0.00600 0.00100 O7 0.02400 0.02600 0.02700 -0.00700 0.00200 -0.01100 O8 0.03000 0.02900 0.02800 0.00300 0.00600 0.00900 O9 0.04600 0.01200 0.00700 0.00600 -0.00300 0.00040 OH10 0.03400 0.00800 0.00900 0.00100 -0.00100 -0.00020 O11 0.04900 0.01700 0.00800 -0.00400 -0.01100 -0.00100 OH12 0.03000 0.00900 0.00600 0.00300 -0.00300 -0.00110 OH13 0.03000 0.00900 0.00700 0.00000 0.00000 -0.00020 OH14 0.03000 0.01100 0.00500 -0.00100 0.00000 0.00000