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: Cinco Villas X-2 ; _database_code_amcsd 0006537 _chemical_formula_sum 'Ca Fe2.79 Mg.02 Al.09 Mn.1 Si2 O9 H' _cell_length_a 13.006 _cell_length_b 8.808 _cell_length_c 5.858 _cell_angle_alpha 90 _cell_angle_beta 90.31 _cell_angle_gamma 90 _cell_volume 671.064 _exptl_crystal_density_diffrn 4.013 _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 0.81287 0.37026 0.75330 1.00000 0.00760 FeM(1,1) 0.89018 0.04952 0.00719 0.98000 0.00684 MgM(1,1) 0.89018 0.04952 0.00719 0.02000 0.00684 FeM(1,2) 0.89003 0.05202 0.49290 0.91000 0.00659 AlM(1,2) 0.89003 0.05202 0.49290 0.09000 0.00659 FeM2 0.94077 0.74012 0.24857 0.90000 0.00697 MnM2 0.94077 0.74012 0.24857 0.10000 0.00697 Si1 0.95951 0.36858 0.24920 1.00000 0.00481 Si2 0.67950 0.22718 0.25221 1.00000 0.00494 O1 0.00997 0.02960 0.73627 1.00000 0.00937 O(2,1) 0.93719 0.27247 0.01617 1.00000 0.00747 O(2,2) 0.93539 0.27243 0.48228 1.00000 0.00709 O3 0.77758 0.10909 0.25666 1.00000 0.00709 O(4,1) 0.67137 0.32746 0.01901 1.00000 0.00773 O(4,2) 0.67059 0.33169 0.48166 1.00000 0.00722 O5 0.58489 0.10060 0.25347 1.00000 0.00671 O6 0.60186 0.02562 0.75206 1.00000 0.00937 O7 0.79826 0.10932 0.74367 1.00000 0.00709 H 0.74387 0.07248 0.74665 1.00000 0.04471