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: ambient conditions ; _database_code_amcsd 0019833 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca2 S2 O9 H2' _cell_length_a 17.5180 _cell_length_b 6.92910 _cell_length_c 12.0344 _cell_angle_alpha 90 _cell_angle_beta 133.655 _cell_angle_gamma 90 _cell_volume 1056.891 _exptl_crystal_density_diffrn 2.737 _symmetry_space_group_name_H-M 'C 1 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,y,-z' '1/2-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.33496 0.29588 0.57126 0.01280 Ca2 -0.16388 0.34101 0.05509 0.01086 Ca3 0.00000 0.50500 0.50000 0.01180 Ca4 0.00000 0.00140 0.00000 0.01180 S1 0.08626 0.31200 0.31005 0.01020 S2 0.24834 0.00290 0.24705 0.00840 S3 0.57935 0.33380 0.80377 0.00960 O1 0.01340 0.38770 0.31860 0.01250 O2 0.02720 0.26030 0.15210 0.01640 O3 0.14660 0.14750 0.41510 0.01770 O4 0.16590 0.46190 0.36090 0.01410 O5 0.17200 0.12100 0.10760 0.01410 O6 0.18300 0.38590 0.76020 0.01460 O7 0.31920 0.12740 0.38430 0.01460 O8 0.66510 0.19040 0.90360 0.01400 O9 0.62900 0.51870 0.83480 0.01970 O10 0.51200 0.33330 0.83540 0.01650 O11 0.51220 0.28680 0.64180 0.01530 O12 0.31710 0.37510 0.74330 0.01440 O13 0.00000 0.15990 0.50000 0.03550 O14 -0.16890 0.50930 -0.11810 0.06670 H1 -0.18500 0.60300 -0.15100 0.10000 H2 -0.19800 0.47200 -0.19900 0.10000 H3 0.01700 0.10000 0.55000 0.10000 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 0.00620 0.01640 0.01270 -0.00010 0.00530 -0.00240 Ca2 0.00800 0.01110 0.01090 -0.00070 0.00560 0.00050 Ca3 0.00700 0.01900 0.00770 0.00000 0.00440 0.00000 Ca4 0.00600 0.01970 0.00760 0.00000 0.00390 0.00000 S1 0.00640 0.01340 0.00920 -0.00030 0.00480 0.00050 S2 0.00320 0.01770 0.00500 0.00090 0.00310 0.00110 S3 0.00630 0.01300 0.00840 0.00130 0.00450 0.00280 O1 0.01320 0.01420 0.01170 -0.00040 0.00920 -0.00240 O2 0.00940 0.02050 0.01480 -0.00020 0.00660 -0.00230 O3 0.01030 0.01880 0.01500 0.00900 0.00530 0.00830 O4 0.01160 0.00640 0.02080 -0.00300 0.00990 -0.00240 O5 0.00880 0.01630 0.01250 0.00440 0.00550 0.00630 O6 0.00780 0.01900 0.01830 -0.00570 0.00950 -0.00180 O7 0.01300 0.01450 0.01370 -0.00250 0.00830 -0.00620 O8 0.00110 0.01460 0.01450 0.00280 0.00100 0.00290 O9 0.01720 0.01760 0.02120 -0.00730 0.01200 -0.00430 O10 0.01220 0.01900 0.01330 0.00290 0.00690 -0.00370 O11 0.01460 0.01340 0.01320 -0.00330 0.00780 -0.00300 O12 0.00480 0.01670 0.01710 0.00360 0.00580 -0.00110 O13 0.05800 0.01900 0.03300 0.00000 0.03300 0.00000 O14 0.16100 0.01770 0.08400 0.01700 0.10900 0.01370