data_global _chemical_name_mineral 'Ohmilite' loop_ _publ_author_name 'Mizota T' 'Komatsu M' 'Chihara K' _journal_name_full 'American Mineralogist' _journal_volume 68 _journal_year 1983 _journal_page_first 811 _journal_page_last 817 _publ_section_title ; A refinement of the crystal structure of ohmilite, Sr3(Ti,Fe3+)(O,OH)(Si2O6)2* 2-3H2O ; _database_code_amcsd 0000908 _chemical_formula_sum 'Sr3 Ti Si4 O15.274 H4.548' _cell_length_a 10.979 _cell_length_b 7.799 _cell_length_c 7.818 _cell_angle_alpha 90 _cell_angle_beta 100.9 _cell_angle_gamma 90 _cell_volume 657.341 _exptl_crystal_density_diffrn 3.395 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr1 0.11070 0.25000 0.35230 1.00000 Sr2 0.41640 0.25000 0.71750 1.00000 Sr3 0.26670 0.75000 0.39160 1.00000 Ti 0.00000 0.00000 0.00000 1.00000 Si1 0.29890 0.45320 0.11600 1.00000 Si2 0.20540 0.54700 0.74180 1.00000 O1 0.02780 0.25000 0.00330 1.00000 O2 0.16690 0.52890 0.14860 1.00000 O3 0.06650 0.52670 0.77620 1.00000 O4 0.29720 0.25000 0.16910 1.00000 O5 0.24170 0.75000 0.73440 1.00000 O6 0.41080 0.54460 0.24100 1.00000 O7 0.23370 0.45720 0.56980 1.00000 O8 0.30390 0.46100 0.90700 1.00000 Wat1 0.02830 0.75000 0.40960 1.00000 Wat2 0.50770 0.25000 0.43230 1.00000 Wat3 0.52100 0.25000 0.02900 0.27400 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 Sr1 0.01119 0.00740 0.00776 0.00000 0.00294 0.00000 Sr2 0.00883 0.00647 0.01254 0.00000 0.00419 0.00000 Sr3 0.01119 0.00555 0.00866 0.00000 0.00419 0.00000 Ti 0.00824 0.05423 0.00567 0.00596 0.00168 -0.00516 Si1 0.00883 0.00462 0.00717 0.00000 0.00168 -0.00030 Si2 0.01060 0.00339 0.00717 0.00000 0.00419 0.00000 O1 0.01354 0.00986 0.01224 0.00000 0.00545 0.00000 O2 0.01060 0.00709 0.01015 0.00000 0.00126 -0.00243 O3 0.01178 0.00740 0.00926 -0.00085 0.00419 0.00030 O4 0.01825 0.00401 0.00955 0.00000 0.00377 0.00000 O5 0.02238 0.00154 0.01403 0.00000 0.01048 0.00000 O6 0.01472 0.00801 0.01284 -0.00213 0.00084 -0.00334 O7 0.01766 0.00462 0.00985 0.00043 0.00461 -0.00243 O8 0.01178 0.00894 0.00985 0.00256 0.00503 0.00212 Wat1 0.01001 0.01140 0.01224 0.00000 -0.00042 0.00000 Wat2 0.01766 0.01664 0.01373 0.00000 0.00252 0.00000 Wat3 0.06477 0.01541 0.38814 0.00000 0.13837 0.00000