data_global _chemical_name_mineral 'Hielscherite' loop_ _publ_author_name 'Pekov I V' 'Chukanov N V' 'Britvin S N' 'Kabalov Y K' 'Gottlicher J' 'Yapaskurt V O' 'Zadov A E' 'Krivovichev S V' 'Schuller W' 'Ternes B' _journal_name_full 'Mineralogical Magazine' _journal_volume 76 _journal_year 2012 _journal_page_first 1133 _journal_page_last 1152 _publ_section_title ; The sulfite anion in ettringite-group minerals: a new mineral species hielscherite, Ca3Si(OH)6(SO4)(SO3)*11H2O, and the thaumasite-hielscherite solid-solution series Note: sample G-3049, powder ; _database_code_amcsd 0019545 _chemical_compound_source 'Graulay basalt quarry, Hillesheim, Eifel Mountains, Germany' _chemical_formula_sum 'Ca3 (Si.7 Al.3) O25 S1.57 C.39' _cell_length_a 11.1178 _cell_length_b 11.1178 _cell_length_c 10.5381 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1128.056 _exptl_crystal_density_diffrn 1.775 _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_occupancy _atom_site_U_iso_or_equiv Ca 0.80590 0.79480 0.14000 1.00000 0.02406 Si 0.00000 0.00000 0.38500 0.70000 0.02153 Al 0.00000 0.00000 0.38500 0.30000 0.02153 O1 0.86900 0.99500 0.98780 1.00000 0.02280 O2 0.00700 0.87600 0.27960 1.00000 0.01900 O3 0.66400 0.65900 0.95500 1.00000 0.05066 O4 0.77100 0.60900 0.63100 1.00000 0.04433 O5 0.85800 0.59690 0.14000 1.00000 0.03800 O6 0.67200 0.65300 0.31500 1.00000 0.02786 S6+1 0.33333 0.66667 0.37500 0.98000 0.03166 OS1A 0.33333 0.66667 0.23100 1.00000 0.03800 OS1B 0.42600 0.62000 0.42100 1.00000 0.02533 C 0.33333 0.66667 0.85000 0.39000 0.02533 S4+2 0.33333 0.66667 0.91400 0.59000 0.01267 O(C,S2) 0.37000 0.80200 0.84900 1.00000 0.05066