data_global _chemical_name_mineral 'Thaumasite' loop_ _publ_author_name 'Gatta G D' 'McIntyre G J' 'Swanson J G' 'Jacobsen S D' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 1060 _journal_page_last 1069 _publ_section_title ; Minerals in cement chemistry: A single-crystal neutron diffraction and Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)*12H2O Note: T = 22.5 K ; _database_code_amcsd 0019079 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca3 Si C S O25 H30' _cell_length_a 11.0360 _cell_length_b 11.0360 _cell_length_c 10.3845 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1095.316 _exptl_crystal_density_diffrn 1.888 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.19374 0.98693 0.25460 0.00300 Si 0.00000 0.00000 0.00420 0.00110 C 0.33333 0.66667 0.46170 0.00620 S 0.33333 0.66667 0.98550 0.00110 O1 0.39149 0.22717 0.25305 0.00730 O2 0.26355 0.40223 0.25438 0.00620 O3 0.00415 0.33972 0.07188 0.00550 O4 0.02555 0.34834 0.43514 0.00470 O5 0.20084 0.62403 0.45997 0.00570 O6 0.19079 0.62274 0.03458 0.00470 O7 0.13196 0.12510 0.10833 0.00310 O8 0.13134 0.12444 0.39906 0.00380 O9 0.33333 0.66667 0.84430 0.00390 H74 0.21530 0.19330 0.06110 0.01850 H83 0.21140 0.19650 0.44450 0.01620 H12 0.36510 0.29840 0.25340 0.02220 H19 0.49030 0.27150 0.27420 0.02240 H25 0.30180 0.46420 0.18010 0.01910 H26 0.29920 0.46330 0.33050 0.02030 H35 0.07600 0.43710 0.05780 0.02020 H36 -0.08230 0.33610 0.04820 0.02120 H45 0.09860 0.44770 0.44690 0.01890 H46 -0.06190 0.34700 0.45750 0.02000 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 Ca 0.00360 0.00380 0.00190 0.00210 -0.00070 -0.00090 Si 0.00150 0.00150 0.00050 0.00070 0.00000 0.00000 C 0.00510 0.00510 0.00850 0.00250 0.00000 0.00000 O1 0.00460 0.00510 0.01110 0.00150 -0.00030 -0.00300 O2 0.00740 0.00520 0.00520 0.00270 0.00020 -0.00030 O3 0.00360 0.00430 0.00780 0.00140 0.00100 0.00200 O4 0.00340 0.00430 0.00550 0.00130 0.00140 -0.00130 O5 0.00490 0.00580 0.00620 0.00260 -0.00040 -0.00010 O6 0.00240 0.00560 0.00590 0.00180 -0.00030 0.00000 O7 0.00350 0.00460 0.00110 0.00190 -0.00020 -0.00040 O8 0.00340 0.00310 0.00450 0.00130 0.00000 0.00050 O9 0.00460 0.00460 0.00250 0.00230 0.00000 0.00000 H74 0.01200 0.01700 0.02000 0.00200 0.00400 0.00200 H83 0.01300 0.01200 0.01600 0.00100 -0.00400 -0.00400 H12 0.02350 0.01640 0.03200 0.01350 -0.00200 -0.00100 H19 0.01200 0.02300 0.02800 0.00570 -0.00100 0.00100 H25 0.02600 0.01800 0.01000 0.00900 0.00500 0.00600 H26 0.02000 0.01900 0.01900 0.00800 -0.00100 -0.00800 H35 0.01900 0.01400 0.02500 0.00600 0.00400 0.00600 H36 0.01800 0.02000 0.02600 0.01000 -0.00100 0.00300 H45 0.01300 0.01400 0.02400 0.00300 0.00200 -0.00100 H46 0.01500 0.02600 0.02300 0.01300 0.00100 -0.00200