data_global _chemical_name_mineral 'Bazhenovite' loop_ _publ_author_name 'Bindi L' 'Bonazzi P' 'Dei L' 'Zoppi A' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 1556 _journal_page_last 1562 _publ_section_title ; Does the bazhenovite structure really contain a thiosulfate group? A structural and spectroscopic study of a sample from the type locality Sample: Chelyabinsk coal basin, South Urals, Russia ; _database_code_amcsd 0003932 _chemical_formula_sum 'Ca2 O8 S2.19 H9.2' _cell_length_a 8.391 _cell_length_b 17.346 _cell_length_c 8.221 _cell_angle_alpha 90 _cell_angle_beta 119.33 _cell_angle_gamma 90 _cell_volume 1043.184 _exptl_crystal_density_diffrn 1.832 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ca1 0.25480 0.24760 0.37060 1.00000 0.02610 Ca2 0.75420 0.24750 0.62010 1.00000 0.02790 O1 0.13030 0.31860 0.06410 1.00000 0.03500 O2 0.37390 0.32070 0.67300 1.00000 0.02700 O3 0.75120 0.31530 0.86650 1.00000 0.03300 O4 0.51050 0.32310 0.39830 1.00000 0.03200 O5 0.00070 0.17450 0.14380 1.00000 0.02700 O6 0.50630 0.17220 0.59430 1.00000 0.02700 O7 -0.00360 0.32490 0.33930 1.00000 0.03600 Ow1 0.35000 0.49600 0.81600 0.60000 0.07000 Ow2 0.31200 0.47300 0.65800 0.40000 0.08900 S1 0.81100 0.50400 0.89700 0.44000 0.05000 S2 0.76100 0.50200 0.78600 0.44000 0.04900 S3 0.90400 0.50000 0.67200 0.34000 0.09100 S4 -0.00600 0.49800 0.19900 0.51000 0.09200 S5 0.58000 0.49900 0.65300 0.23000 0.07800 S6 0.43800 0.49400 0.52000 0.23000 0.05000 H1a 0.00400 0.31200 0.00400 1.00000 ? H1b 0.17300 0.36800 0.10800 1.00000 ? H2a 0.50000 0.32000 0.74500 1.00000 ? H3b 0.77000 0.36700 0.85300 1.00000 ? H4b 0.49900 0.38300 0.40700 1.00000 ? H46a 0.50800 0.32500 0.24700 1.00000 ? H5b -0.04000 0.37700 0.64900 1.00000 ? H57a -0.00200 0.32500 0.49100 1.00000 ? Hw1 0.28800 0.49700 0.87500 0.60000 ? Hw2 0.35100 0.53100 0.72900 0.60000 ? 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 0.02000 0.03900 0.01500 -0.01000 0.00500 -0.00500 Ca2 0.02000 0.04600 0.01200 0.00600 0.00300 0.00300 O1 0.03800 0.03600 0.03000 -0.00100 0.01600 0.00200 O2 0.01400 0.05300 0.01400 -0.00400 0.00800 -0.00200 O3 0.02300 0.04500 0.03100 -0.00100 0.01400 0.00100 O4 0.01300 0.04400 0.02900 -0.01200 0.00300 -0.00500 O5 0.03000 0.04400 0.02300 -0.00300 0.02500 -0.00400 O6 0.03800 0.03800 0.00800 -0.00600 0.01300 -0.00700 O7 0.02000 0.04300 0.04100 0.00100 0.01200 -0.00100 Ow1 0.05800 0.06000 0.08000 -0.00700 0.02400 -0.00200 Ow2 0.10000 0.01600 0.17900 0.05500 0.09000 0.04900 S1 0.06100 0.05500 0.03000 -0.00600 0.01900 -0.00100 S2 0.09500 0.02800 0.03400 0.00500 0.04000 -0.00300 S3 0.13600 0.08900 0.08600 -0.03200 0.08400 -0.02800 S4 0.16900 0.05300 0.05600 -0.02100 0.05500 -0.01200 S5 0.09000 0.10600 0.01600 -0.00500 0.00900 -0.02100 S6 0.10400 0.03800 0.03700 0.00100 0.05600 0.00500