data_global _chemical_name_mineral 'Ilvaite' loop_ _publ_author_name 'Carrozzini B' _journal_name_full 'European Journal of Mineralogy' _journal_volume 6 _journal_year 1994 _journal_page_first 465 _journal_page_last 479 _publ_section_title ; Crystal structure refinements of ilvaite: new relationships between chemical composition and crystallographic parameters Sample: Seriphos X-3.1 ; _database_code_amcsd 0006539 _chemical_formula_sum 'Ca Fe2.91 Mg.02 Al.05 Mn.02 Si2 O9 H' _cell_length_a 13.013 _cell_length_b 8.802 _cell_length_c 5.857 _cell_angle_alpha 90 _cell_angle_beta 90.28 _cell_angle_gamma 90 _cell_volume 670.855 _exptl_crystal_density_diffrn 4.027 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-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 0.81274 0.37021 0.75348 1.00000 0.00747 FeM(1,1) 0.89014 0.04958 0.00758 0.98000 0.00646 MgM(1,1) 0.89014 0.04958 0.00758 0.02000 0.00646 FeM(1,2) 0.88993 0.05222 0.49237 0.95000 0.00659 AlM(1,2) 0.88993 0.05222 0.49237 0.05000 0.00659 FeM2 0.94105 0.74026 0.24859 0.98000 0.00697 MnM2 0.94105 0.74026 0.24859 0.02000 0.00697 Si1 0.95956 0.36897 0.24916 1.00000 0.00481 Si2 0.67934 0.22717 0.25225 1.00000 0.00469 O1 0.00965 0.03024 0.73575 1.00000 0.00798 O(2,1) 0.93716 0.27253 0.01596 1.00000 0.00697 O(2,2) 0.93533 0.27308 0.48212 1.00000 0.00722 O3 0.77743 0.10920 0.25698 1.00000 0.00659 O(4,1) 0.67110 0.32749 0.01885 1.00000 0.00735 O(4,2) 0.67040 0.33146 0.48210 1.00000 0.00773 O5 0.58477 0.10074 0.25389 1.00000 0.00659 O6 0.60150 0.02631 0.75219 1.00000 0.00912 O7 0.79811 0.10891 0.74316 1.00000 0.00722 H 0.74290 0.07049 0.73277 1.00000 0.02736