data_global _chemical_name_mineral 'Santaclaraite' loop_ _publ_author_name 'Ohashi Y' 'Finger L W' _journal_name_full 'American Mineralogist' _journal_volume 66 _journal_year 1981 _journal_page_first 154 _journal_page_last 168 _publ_section_title ; The crystal structure of santaclaraite, CaMn4[Si5O14(OH)](OH)*H2O: The role of hydrogen atoms in the pyroxenoid structure Note: gamma angle revised according to Am Min 66 (1981) 1281 ; _database_code_amcsd 0000807 _chemical_formula_sum 'Mn4.03 Ca.92 Mg.05 Si5 O17 H4' _cell_length_a 10.273 _cell_length_b 11.910 _cell_length_c 12.001 _cell_angle_alpha 105.77 _cell_angle_beta 110.64 _cell_angle_gamma 89.13 _cell_volume 1317.063 _exptl_crystal_density_diffrn 3.409 _symmetry_space_group_name_H-M 'I -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 Mn1 0.01041 0.03761 0.87646 1.00000 0.00811 Mn2 0.00534 0.11316 0.62112 1.00000 0.00659 Mn3 0.02109 0.83376 0.63081 0.99000 0.00785 Ca3 0.02109 0.83376 0.63081 0.01000 0.00785 Mn4 0.00166 0.24218 0.11853 0.95000 0.00709 Mg4 0.00166 0.24218 0.11853 0.05000 0.00709 Ca5 0.01957 0.31307 0.86949 0.91000 0.00887 Mn5 0.01957 0.31307 0.86949 0.09000 0.00887 Si1 0.20920 0.58360 0.57760 1.00000 0.00519 Si2 0.22030 0.66050 0.35640 1.00000 0.00557 Si3 0.22560 0.46930 0.12120 1.00000 0.00507 Si4 0.21010 0.53050 0.88100 1.00000 0.00507 Si5 0.19530 0.35310 0.64090 1.00000 0.00494 OA1 0.12700 0.89100 0.83860 1.00000 0.00836 OA2 0.11150 0.81400 0.08650 1.00000 0.00823 OA3 0.10710 0.02100 0.32690 1.00000 0.00785 OA4 0.12220 0.95480 0.57600 1.00000 0.00760 OA5 0.13660 0.15280 0.81690 1.00000 0.00709 O-hB1 0.12040 0.67400 0.64370 1.00000 0.00937 OB2 0.13160 0.76720 0.33270 1.00000 0.00925 OB3 0.15360 0.33990 0.08870 1.00000 0.00887 OB4 0.13630 0.63930 0.84350 1.00000 0.01102 OB5 0.10680 0.23070 0.56200 1.00000 0.00785 OC1 0.17400 0.59380 0.43980 1.00000 0.00912 OC2 0.16830 0.56460 0.21550 1.00000 0.00861 OC3 0.16020 0.50110 0.98730 1.00000 0.00798 OC4 0.15490 0.40760 0.76630 1.00000 0.00798 OC5 0.15750 0.44850 0.56030 1.00000 0.00849 O-hD1 0.10410 0.08630 0.08020 1.00000 0.00950 OWD2 0.12930 0.27640 0.32670 1.00000 0.01140 H1 0.10100 0.65500 0.70200 1.00000 ? H2 0.18100 0.08900 0.11600 1.00000 ? H3 0.21800 0.24800 0.36200 1.00000 ? H4 0.13700 0.33500 0.40600 1.00000 ?