data_global _chemical_name_mineral 'Rosenhahnite' loop_ _publ_author_name 'Wan C' 'Ghose S' 'Gibbs G V' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 503 _journal_page_last 512 _publ_section_title ; Rosenhahnite, Ca3Si3O8(OH)2: crystal structure and the stereochemical configuration of the hydroxylated trisilicate group, [Si3O8(OH)2] Note: sample is from Mendocino County, California ; _database_code_amcsd 0000580 _chemical_formula_sum 'Ca3 Si3 O10 H2' _cell_length_a 6.955 _cell_length_b 9.484 _cell_length_c 6.812 _cell_angle_alpha 108.64 _cell_angle_beta 94.84 _cell_angle_gamma 95.89 _cell_volume 420.226 _exptl_crystal_density_diffrn 2.896 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-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 0.27993 0.34503 0.18405 ? Ca2 0.09599 0.68010 0.24285 ? Ca3 0.84648 0.00858 0.26704 ? Si1 0.30412 0.04876 0.27718 ? Si2 0.62432 0.66151 0.32901 ? Si3 0.80203 0.37614 0.27028 ? O1 0.19280 0.08740 0.09020 ? O2 0.50030 0.96960 0.21310 ? O3 0.15940 0.94800 0.36680 ? O4 0.39380 0.21320 0.44710 ? O5 0.76940 0.72540 0.19690 ? O6 0.40850 0.59310 0.20710 ? O7 0.72110 0.53300 0.41280 ? O8 0.60820 0.29500 0.09110 ? O9 0.85600 0.27160 0.40150 ? O10 0.97480 0.41930 0.14750 ? H1 0.52400 0.10100 -0.12200 0.03800 H2 0.60200 0.34200 -0.02000 0.01013 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 0.00688 0.00831 0.00900 0.00050 0.00011 0.00153 Ca2 0.00649 0.00815 0.00806 0.00068 0.00004 0.00061 Ca3 0.00762 0.00947 0.00727 0.00071 -0.00123 0.00046 Si1 0.00446 0.00686 0.00586 -0.00034 0.00020 0.00040 Si2 0.00413 0.00702 0.00542 -0.00025 -0.00013 0.00012 Si3 0.00470 0.00743 0.00594 0.00031 0.00000 0.00090 O1 0.01177 0.01064 0.00742 -0.00043 -0.00265 0.00205 O2 0.00771 0.01196 0.01270 0.00204 0.00109 -0.00309 O3 0.00797 0.00907 0.01049 -0.00139 0.00076 0.00297 O4 0.00933 0.00847 0.00860 -0.00115 0.00125 -0.00214 O5 0.00685 0.01108 0.00833 0.00056 0.00149 0.00367 O6 0.00630 0.00911 0.00748 -0.00161 -0.00107 0.00043 O7 0.00969 0.00899 0.00738 0.00263 0.00031 0.00110 O8 0.00771 0.01152 0.00918 -0.00136 -0.00232 0.00121 O9 0.01132 0.00943 0.00910 0.00223 0.00018 0.00300 O10 0.00654 0.01208 0.00889 0.00034 0.00192 0.00335