data_global _chemical_name_mineral 'Bassanite' loop_ _publ_author_name 'Schmidt H' 'Paschke I' 'Freyer D' 'Voigt W' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 67 _journal_year 2011 _journal_page_first 467 _journal_page_last 475 _publ_section_title ; Water channel structure of bassanite at high air humidity: crystal structure of CaSO4*0.625H2O Note: at 75% humidity ; _database_code_amcsd 0019834 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca8 S8 O37 H10' _cell_length_a 13.8690 _cell_length_b 13.8690 _cell_length_c 12.71890 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2118.705 _exptl_crystal_density_diffrn 2.773 _symmetry_space_group_name_H-M 'P 32 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '-y,x-y,2/3+z' '-x,-x+y,2/3-z' '-x+y,-x,1/3+z' 'x-y,-y,1/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.76903 0.00000 0.16667 0.01260 Ca2 0.49029 0.77610 0.33088 0.01420 Ca3 0.74268 0.74268 0.00000 0.01220 Ca4 0.71424 0.71424 0.50000 0.01480 Ca5 0.50256 0.77197 -0.16455 0.01350 Ca6 0.78358 0.00000 0.66667 0.01230 S1 0.50186 0.77388 0.08244 0.00990 S2 0.77410 0.99600 0.41478 0.01030 S3 0.72701 0.72106 -0.24660 0.00960 S4 0.21741 0.72177 0.24212 0.01000 O1 0.63340 0.69380 -0.17360 0.01600 O2 0.19510 0.62330 0.17780 0.01660 O3 0.43520 0.79740 0.00720 0.01690 O4 0.73390 0.79990 -0.32720 0.01690 O5 0.56630 0.73550 0.02090 0.02060 O6 0.86800 0.06030 0.34120 0.01640 O7 0.82890 0.77050 -0.18150 0.01750 O8 0.79270 0.91690 0.47530 0.01800 O9 0.42980 0.69070 0.15940 0.01510 O10 0.29660 0.74070 0.32660 0.01670 O11 0.76640 0.07200 0.49020 0.01630 O12 0.67380 0.93970 0.34960 0.01780 O13 0.57780 0.87530 0.14230 0.01870 O14 0.11280 0.70270 0.29010 0.02000 O15 0.26230 0.81620 0.16920 0.01710 O16 0.50180 0.94310 -0.18880 0.03360 O17 0.95080 0.00000 0.66667 0.05600 O18 0.70940 0.62060 -0.30090 0.01990 O19 0.48030 0.95220 0.29890 0.06630 H1 0.45300 0.98500 0.25800 0.09900 H2 0.54500 0.98200 0.27700 0.09900 H3 0.56400 0.99300 -0.20500 0.09900 H4 0.45700 0.96600 -0.18100 0.09900 H5 0.00500 0.06000 0.67800 0.09900 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 Ca1 0.01620 0.01300 0.00760 0.00650 -0.00020 -0.00040 Ca2 0.01380 0.01890 0.00820 0.00710 -0.00050 -0.00120 Ca3 0.01540 0.01540 0.00740 0.00880 -0.00010 0.00010 Ca4 0.01870 0.01870 0.01150 0.01290 0.00080 -0.00080 Ca5 0.01340 0.01480 0.01020 0.00540 -0.00030 -0.00130 Ca6 0.01390 0.01300 0.00970 0.00650 0.00010 0.00030 S1 0.01100 0.01130 0.00650 0.00500 -0.00020 -0.00020 S2 0.01280 0.01220 0.00630 0.00660 0.00010 0.00020 S3 0.01180 0.01280 0.00610 0.00740 0.00050 -0.00070 S4 0.01190 0.01200 0.00670 0.00660 0.00040 -0.00060 O1 0.01500 0.02030 0.01260 0.00870 0.00530 0.00090 O2 0.01870 0.01690 0.01540 0.00970 0.00070 -0.00630 O3 0.01990 0.02310 0.00730 0.01040 -0.00380 -0.00060 O4 0.02500 0.02080 0.00630 0.01250 -0.00130 0.00320 O5 0.01840 0.03500 0.01280 0.01630 0.00100 -0.00570 O6 0.01670 0.01990 0.01130 0.00830 0.00390 0.00150 O7 0.01600 0.02810 0.01110 0.01300 -0.00370 -0.00290 O8 0.01850 0.01870 0.01920 0.01120 0.00180 0.00580 O9 0.01580 0.01710 0.00520 0.00280 0.00400 0.00460 O10 0.02140 0.02650 0.00560 0.01450 -0.00350 -0.00020 O11 0.02290 0.01940 0.01030 0.01330 0.00050 -0.00210 O12 0.01550 0.01730 0.01650 0.00510 -0.00720 -0.00160 O13 0.02070 0.01330 0.01740 0.00500 -0.00630 -0.00690 O14 0.01310 0.02300 0.02390 0.00910 0.01010 0.00430 O15 0.02770 0.01830 0.01080 0.01560 0.00350 0.00540 O16 0.02200 0.02600 0.05100 0.01030 0.00430 0.01070 O17 0.02300 0.02200 0.12300 0.01080 -0.00500 -0.01100 O18 0.02570 0.01560 0.02000 0.01160 0.00210 -0.00470 O19 0.03900 0.04700 0.09300 0.00600 0.01700 -0.01500