data_global _amcsd_formula_title 'U6Se4O40Li4' loop_ _publ_author_name 'Wylie E M' 'Burns P C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 50 _journal_year 2012 _journal_page_first 147 _journal_page_last 157 _publ_section_title ; Crystal structures of six new uranyl selenate and selenite compounds and their relationship with uranyl mineral structures Note: Compound 5 ; _database_code_amcsd 0019089 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'U3 Se2 O20 Li2 H12' _cell_length_a 7.5213 _cell_length_b 7.0071 _cell_length_c 17.3282 _cell_angle_alpha 90 _cell_angle_beta 98.834 _cell_angle_gamma 90 _cell_volume 902.406 _exptl_crystal_density_diffrn 4.482 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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 U1 0.00000 0.00000 0.00000 1.00000 0.01847 U2 0.03774 0.49696 0.10730 1.00000 0.02063 Se1 0.09725 0.00825 0.20320 1.00000 0.02270 O1 -0.02340 0.31550 -0.00160 1.00000 0.03380 O3 0.27820 0.46380 0.11390 1.00000 0.03840 O4 0.24220 0.02280 0.00430 1.00000 0.03730 O5 -0.19720 0.52620 0.11030 1.00000 0.03600 O6 -0.07290 -0.02860 0.25350 1.00000 0.03690 O7 0.00240 0.15950 0.13190 1.00000 0.04080 O8 0.08450 -0.17590 0.14140 1.00000 0.04900 Wat9 0.51610 0.29570 -0.00200 1.00000 0.09400 Wat10 -0.44850 0.79000 0.18130 1.00000 0.17400 Wat11 -0.59480 0.71300 0.31970 1.00000 0.17600 Li1 0.53100 0.48900 0.10100 1.00000 0.12800 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 0.03050 0.00960 0.01660 1.00000 0.00761 -0.00138 U2 0.04070 0.01109 0.01165 0.00285 0.00890 0.00084 Se1 0.03980 0.01680 0.01170 -0.00100 0.00440 -0.00090 O1 0.07500 0.01500 0.01300 0.00000 0.01200 0.00200 O3 0.04500 0.03300 0.04200 0.01000 0.02100 0.00100 O4 0.03400 0.04100 0.03800 -0.00200 0.01100 -0.00200 O5 0.03900 0.03900 0.03100 0.00700 0.00800 -0.00100 O6 0.06000 0.03800 0.01500 -0.00700 0.01500 0.00200 O7 0.09100 0.01800 0.01300 0.00300 0.00800 0.00800 O8 0.10400 0.01600 0.03500 -0.00700 0.03300 -0.00900 Wat9 0.04400 0.05800 0.18400 -0.00500 0.03100 -0.00200 Wat10 0.09600 0.24700 0.18200 0.05400 0.03100 -0.00400 Wat11 0.08000 0.26000 0.18200 0.03700 0.00500 -0.03500