data_global _chemical_name_mineral 'Jasmundite' loop_ _publ_author_name 'Dent Glasser L S' 'Lee C K' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 37 _journal_year 1981 _journal_page_first 803 _journal_page_last 806 _publ_section_title ; The structure of jasmundite, Ca22(SiO4)8O4S2 ; _database_code_amcsd 0009735 _chemical_compound_source 'Ettringer Feld lava flow, Bellerberg volcano, Mayen, Eifel, Germany' _chemical_formula_sum 'Ca11 Si4 O18 S' _cell_length_a 10.461 _cell_length_b 10.461 _cell_length_c 8.813 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 964.429 _exptl_crystal_density_diffrn 3.007 _symmetry_space_group_name_H-M 'I -4 m 2' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,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_U_iso_or_equiv Ca1 0.24370 0.00000 0.19600 0.01431 Ca2 0.25830 0.00000 0.79110 0.01444 Ca3 0.50000 0.00000 0.00320 0.01001 Ca4 0.50000 0.50000 0.00000 0.00697 Si 0.21160 0.21160 0.50000 0.00583 O1 0.14460 0.14570 0.35230 0.00988 O2 0.36480 0.17950 0.50620 0.00861 O3 0.00000 0.50000 0.25000 0.03040 O4 0.00000 0.50000 0.75000 0.00887 S 0.00000 0.00000 0.00000 0.01722