data_global _chemical_name_mineral 'Kottenheimite' loop_ _publ_author_name 'Chukanov N V' 'Britvin S N' 'Van K V' 'Mockel S' 'Zadov A E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 50 _journal_year 2012 _journal_page_first 55 _journal_page_last 63 _publ_section_title ; Kottenheimite, Ca3Si(OH)6(SO4)2*12H2O, a new member of the ettringite group from the Eifel area, Germany Rhineland-Palatinate, Germany ; _database_code_amcsd 0019043 _chemical_compound_source 'Bellerberg, near Kottenheim, Eastern Eifel area,' _chemical_formula_sum 'Ca3 Si S1.82 O25.66 H30' _cell_length_a 11.1548 _cell_length_b 11.1548 _cell_length_c 10.5702 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1139.036 _exptl_crystal_density_diffrn 1.888 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x,-y,-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 Ca 0.19300 -0.01240 0.25000 1.00000 0.00177 Si 0.00000 0.00000 0.00000 1.00000 0.01393 S 0.33333 0.66667 0.00000 0.91000 0.01013 Wat1 0.39000 0.23250 0.25000 1.00000 0.01393 Wat2 0.13700 -0.25400 0.25000 1.00000 0.01900 Wat3 0.33330 -0.01550 0.42570 1.00000 0.00760 O-H4 0.13530 0.12780 0.10300 1.00000 0.01267 O5 0.33333 0.66667 -0.13700 0.86000 0.10005 O6 0.19120 0.61330 0.03340 0.99000 0.06713