data_global _chemical_name_mineral 'Geschieberite' loop_ _publ_author_name 'Alekseev E V' 'Suleimanov E V' 'Chuprunov E V' 'Marychev M O' 'Ivanov V A' 'Fukin G K' _journal_name_full 'Crystallography Reports' _journal_volume 51 _journal_year 2006 _journal_page_first 29 _journal_page_last 33 _publ_section_title ; Crystal structure and nonlinear optical properties of the K2UO2(SO4)2*2H2O compound at 293 K ; _database_code_amcsd 0020465 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K2 U S2 O12 H4' _cell_length_a 13.773 _cell_length_b 7.288 _cell_length_c 11.556 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1159.964 _exptl_crystal_density_diffrn 3.300 _symmetry_space_group_name_H-M 'P n a 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,1/2+z' '-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv K1 0.93060 -0.23782 0.54651 0.02630 K2 0.92862 -0.23892 0.97288 0.02100 U1 0.74481 0.08562 0.76040 0.00437 S1 0.82327 0.25669 0.47873 0.00600 S2 0.82366 0.25576 1.03854 0.00670 O1 0.87220 0.06770 0.76030 0.01550 O2 0.61720 0.10290 0.76330 0.01300 O3 0.75210 0.19470 0.95070 0.01040 O4 0.75290 0.22080 0.57690 0.00500 O5 0.76820 0.32730 0.38250 0.01710 O6 0.75710 0.32880 1.13540 0.00230 Wat7 0.73560 0.43110 0.76370 0.01520 O8 0.89430 0.39380 0.51040 0.01140 O9 0.86620 0.08210 0.43880 0.01190 O10 0.89010 0.39090 0.99100 0.01730 O11 0.87850 0.09460 1.07580 0.01300 Wat12 0.93060 -0.39960 0.75790 0.02960 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 K1 0.00920 0.02450 0.04530 0.00160 -0.00340 0.00330 K2 0.01620 0.01000 0.03690 -0.00070 0.00110 -0.00580 U1 0.00702 0.00439 0.00171 -0.00029 0.00187 0.00210 S1 0.00850 0.00450 0.00500 0.00050 0.00010 0.00100 S2 0.00880 0.00580 0.00540 -0.00100 -0.00020 -0.00130 O1 0.01460 0.01620 0.01570 -0.00020 0.00000 -0.00010 O2 0.01270 0.01360 0.01270 -0.00080 0.00000 0.00000 O3 0.01150 0.01030 0.00950 -0.00070 -0.00090 -0.00020 O4 0.00640 0.00420 0.00440 -0.00020 0.00150 0.00040 O5 0.01770 0.01710 0.01650 0.00040 0.00020 0.00120 O6 0.00310 0.00260 0.00110 0.00020 -0.00050 -0.00150 Wat7 0.01720 0.01370 0.01470 0.00070 -0.00030 0.00040 O8 0.01140 0.01080 0.01180 -0.00190 -0.00080 -0.00020 O9 0.01210 0.01100 0.01270 0.00150 0.00010 -0.00180 O10 0.01750 0.01660 0.01770 -0.00150 0.00100 0.00030 O11 0.01300 0.01210 0.01400 0.00080 0.00000 0.00130 Wat12 0.02720 0.03480 0.02670 0.00420 0.00100 0.00400