data_global _chemical_name_mineral 'Bassanite' loop_ _publ_author_name 'Bushuev N N' _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_volume 255 _journal_year 1980 _journal_page_first 1104 _journal_page_last 1109 _publ_section_title ; On the structural features of CaSO4*0,5H2O and CaSO4*0,67H2O ; _database_code_amcsd 0019825 _chemical_formula_sum 'Ca S O4.662 H1.323' _cell_length_a 12.028 _cell_length_b 12.674 _cell_length_c 6.927 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.21 _cell_volume 1055.965 _exptl_crystal_density_diffrn 2.794 _symmetry_space_group_name_H-M 'B 1 1 2' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' '-x,-y,z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca1 0.00040 0.25040 -0.00300 1.00000 Ca2 0.73700 0.41480 0.19420 1.00000 Ca3 0.28190 0.08550 0.15920 1.00000 S1 0.00000 0.00000 0.00000 1.00000 S2 0.00000 0.50000 -0.00210 1.00000 S3 0.72510 0.16310 0.19160 1.00000 S4 0.27570 0.33050 0.16020 1.00000 O1 0.56040 0.42870 0.36820 1.00000 O2 0.92750 0.44040 0.13070 1.00000 O3 0.29200 0.38830 -0.01490 1.00000 O4 0.07520 0.07080 0.11140 1.00000 O5 0.62720 0.22830 0.23460 1.00000 O6 0.37090 0.26280 0.21900 1.00000 O7 0.69430 0.08630 0.03190 1.00000 O8 0.82470 0.23950 0.12950 1.00000 O9 0.19130 0.26070 0.14800 1.00000 O10 0.74670 0.09020 0.32920 1.00000 O11 0.24270 0.40220 0.33680 1.00000 O12 0.43420 0.07570 0.39430 1.00000 Wat13 0.00060 0.25190 0.34670 0.66200 Wat14 0.94270 0.05840 0.49550 0.81800 Wat15 0.04670 0.39050 0.47820 0.50500 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 0.00513 0.00570 0.01094 -0.00154 -0.00338 -0.00222 Ca2 0.00953 0.00326 0.01799 0.00772 0.00886 0.01201 Ca3 0.00953 0.00895 0.02115 0.00077 -0.01097 0.00934 S1 0.00586 0.00732 0.00729 0.00077 0.00000 0.00000 S2 0.01246 0.00977 0.02285 -0.00386 0.00000 0.00000 S3 0.01099 0.01139 0.01507 -0.00154 0.00844 0.00267 S4 0.01099 0.00326 -0.00754 0.00232 -0.00084 -0.00845 O1 0.00366 0.01953 0.02407 0.00463 0.02110 -0.00489 O2 0.01539 0.01790 0.01240 -0.01931 0.01097 0.01245 O3 0.00806 0.03825 0.05713 -0.03012 0.01688 0.05026 O4 0.02199 0.00163 0.01702 -0.00850 0.01393 -0.01957 O5 0.02125 0.01709 0.03500 0.01390 0.00549 -0.00445 O6 0.01686 0.02523 0.06709 0.02780 -0.00464 0.02758 O7 0.01539 0.03906 0.02528 0.02085 -0.02617 -0.05648 O8 0.00513 0.00895 0.02285 -0.00232 0.03081 -0.00445 O9 0.01612 0.01872 0.04692 -0.03089 -0.01308 0.01379 O10 0.01319 0.01465 0.01799 0.00927 0.00084 -0.01290 O11 0.00586 0.01872 0.03719 -0.00154 0.02279 -0.02669 O12 0.02638 0.02279 0.02795 0.00850 -0.00253 0.01824 Wat13 0.05790 0.08626 0.03598 -0.04788 0.02575 0.04359 Wat14 0.05130 0.06917 0.07414 -0.01158 0.00422 -0.09607 Wat15 0.09528 0.02848 0.04303 0.06178 -0.01477 0.00845