data_global _chemical_name_mineral 'Thaumasite' loop_ _publ_author_name 'Martucci A' 'Cruciani G' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 33 _journal_year 2006 _journal_page_first 723 _journal_page_last 731 _publ_section_title ; In situ time resolved synchrotron powder diffraction study of thaumasite Sample: T = 303 K ; _database_code_amcsd 0009048 _chemical_formula_sum 'Ca3 Si C S O25 H30' _cell_length_a 11.0575 _cell_length_b 11.0575 _cell_length_c 10.4163 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1102.955 _exptl_crystal_density_diffrn 1.875 _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 0.19620 0.98950 0.24630 0.03100 Si 0.00000 0.00000 -0.00390 0.03200 C 0.33333 0.66667 0.46740 0.00700 S 0.33333 0.66667 0.98360 0.03900 O5 0.20550 0.62870 0.46330 0.03600 O6 0.19260 0.62440 0.04140 0.03200 O9 0.33333 0.66667 0.83920 0.06700 O-H7 0.11810 0.12190 0.09640 0.04000 O-H8 0.14290 0.12880 0.38790 0.01700 Wat1 0.39160 0.22870 0.23970 0.05800 Wat2 0.26050 0.40080 0.25350 0.06000 Wat3 0.00340 0.33300 0.05910 0.03700 Wat4 0.02260 0.35840 0.41180 0.03800