data_global _chemical_name_mineral 'Schrockingerite' loop_ _publ_author_name 'Mereiter K' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 35 _journal_year 1986 _journal_page_first 1 _journal_page_last 18 _publ_section_title ; Crystal structure and crystallographic properties of a schrockingerite from Joachimsthal ; _database_code_amcsd 0015705 _chemical_compound_source 'Joachimsthal, Czech Republic' _chemical_formula_sum 'Na Ca3 U O25 C3 S F H20' _cell_length_a 9.634 _cell_length_b 9.635 _cell_length_c 14.391 _cell_angle_alpha 91.41 _cell_angle_beta 92.33 _cell_angle_gamma 120.26 _cell_volume 1151.286 _exptl_crystal_density_diffrn 2.563 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 0.98070 -0.01710 0.29110 0.03040 Ca1 0.65967 0.54833 0.22586 0.01646 Ca2 0.85297 0.28170 0.22560 0.01646 Ca3 0.39837 0.09304 0.22045 0.01773 U 0.30069 0.63823 0.18883 0.01267 O1 0.28970 0.63250 0.06290 0.02406 O2 0.31150 0.64810 0.31190 0.02786 C1 0.04410 0.70690 0.19630 0.01646 O11 0.01790 0.56080 0.19090 0.02280 O12 0.19280 0.81730 0.18930 0.02026 O13 -0.06560 0.73910 0.20740 0.02280 C2 0.62820 0.89630 0.20110 0.01773 O21 0.50800 0.92100 0.19180 0.02153 O22 0.58670 0.74530 0.19450 0.02153 O23 0.77120 0.00590 0.21620 0.02406 C3 0.23180 0.31190 0.19620 0.01773 O31 0.37590 0.43240 0.18950 0.02026 O32 0.12100 0.35070 0.19230 0.02153 O33 0.20150 0.17100 0.20660 0.02406 S 0.65277 0.32185 0.38397 0.01773 O41 0.62880 0.16630 0.34580 0.02533 O42 0.51680 0.33890 0.34540 0.02406 O43 0.80220 0.45180 0.34730 0.02406 O44 0.66170 0.33000 0.48540 0.02913 F 0.63650 0.30720 0.17440 0.01900 Ow1 0.74860 0.73960 0.36860 0.04053 Ow2 0.97860 0.23240 0.36860 0.04053 Ow3 0.23450 -0.00350 0.36420 0.03926 Wat4 0.65080 0.56030 0.05540 0.03293 Ow5 0.83380 0.22070 0.05770 0.03293 Ow6 0.37980 0.08860 0.04930 0.04433 Ow7 0.70960 0.62580 0.55680 0.03293 Ow8 0.91960 0.29840 0.55770 0.03293 Ow9 0.37990 0.08730 0.55660 0.03546 Wat10 0.93890 0.84270 0.02190 0.05573 H1a 0.74700 0.68800 0.42500 0.07979 H1b 0.69200 0.79600 0.37800 0.07979 H2a 0.93500 0.24400 0.42500 0.07979 H2b 0.09400 0.29100 0.37800 0.07979 H3a 0.29800 0.05200 0.42000 0.07979 H3b 0.17900 -0.11700 0.37400 0.07979 H5a 0.82200 0.29200 0.01700 0.07979 H5b 0.91400 0.20000 0.03500 0.07979 H6a 0.46800 0.15700 0.01300 0.07979 H6b 0.32100 -0.01600 0.01700 0.07979 H7a 0.62300 0.63300 0.58300 0.07979 H7b 0.67700 0.51400 0.54800 0.07979 H8a 0.01700 0.39100 0.58400 0.07979 H8b 0.83900 0.32900 0.54900 0.07979 H9a 0.37800 -0.00400 0.58300 0.07979 H9b 0.49000 0.16600 0.54800 0.07979 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 Na1 0.02090 0.02310 0.04660 0.01090 0.00220 0.00300 Ca1 0.01360 0.01330 0.02210 0.00730 0.00090 0.00120 Ca2 0.01260 0.01270 0.02420 0.00610 0.00110 0.00090 Ca3 0.01360 0.01180 0.02610 0.00620 -0.00030 -0.00040 U 0.01090 0.00980 0.01590 0.00520 0.00040 0.00010 O1 0.03500 0.02800 0.01700 0.02100 -0.00300 -0.00400 O2 0.03400 0.02900 0.02000 0.01700 0.00400 0.00300 C1 0.01500 0.01300 0.02100 0.00600 0.00000 0.00000 O11 0.01500 0.01200 0.03600 0.00700 0.00100 0.00200 O12 0.01500 0.01300 0.03700 0.00800 0.00000 0.00100 O13 0.01400 0.01800 0.04000 0.01000 0.00700 0.00400 C2 0.01500 0.01500 0.02100 0.00700 0.00100 0.00200 O21 0.01500 0.01200 0.03600 0.00700 0.00100 0.00200 O22 0.01500 0.01300 0.03700 0.00800 0.00000 0.00100 O23 0.01300 0.01600 0.03900 0.00700 -0.00300 -0.00100 C3 0.01600 0.01800 0.02100 0.01000 -0.00100 -0.00100 O31 0.01200 0.01700 0.03300 0.00700 0.00200 0.00400 O32 0.01300 0.01600 0.03900 0.00900 0.00200 0.00000 O33 0.02000 0.01400 0.03700 0.01000 0.00000 0.00000 S 0.01780 0.01770 0.01640 0.00910 0.00100 0.00110 O41 0.03000 0.01700 0.02900 0.01300 0.00100 -0.00100 O42 0.02200 0.02600 0.02700 0.01500 0.00100 0.00200 O43 0.01800 0.02000 0.02600 0.00400 0.00100 0.00100 O44 0.03400 0.03400 0.01900 0.01700 0.00300 0.00300 F 0.01800 0.01600 0.02400 0.01000 0.00100 0.00100 Ow1 0.05600 0.04100 0.02800 0.03400 -0.00100 -0.00100 Ow2 0.02600 0.05900 0.03200 0.01900 -0.00100 0.00100 Ow3 0.04800 0.02600 0.03000 0.01000 0.00200 0.00100 Wat4 0.04600 0.03700 0.02300 0.02600 0.00300 -0.00200 Ow5 0.04200 0.04400 0.02600 0.03200 -0.00100 0.00300 Ow6 0.04300 0.03800 0.03200 0.00600 0.00100 0.00200 Ow7 0.02900 0.03200 0.04000 0.01800 0.00200 -0.00200 Ow8 0.03000 0.03100 0.03600 0.01400 -0.00200 -0.00100 Ow9 0.03600 0.02800 0.04200 0.01600 0.00500 0.00900 Wat10 0.06600 0.05400 0.05800 0.03500 0.02400 0.02300