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: Oridda X-2.3 ; _database_code_amcsd 0006541 _chemical_formula_sum 'Ca.9 Mn.58 Mg.02 Fe2.48 Al.01 Si2 O9 H' _cell_length_a 12.993 _cell_length_b 8.825 _cell_length_c 5.846 _cell_angle_alpha 90 _cell_angle_beta 90.03 _cell_angle_gamma 90 _cell_volume 670.321 _exptl_crystal_density_diffrn 4.046 _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 0.81235 0.36834 0.75013 0.90000 0.00887 Mn 0.81235 0.36834 0.75013 0.09000 0.00887 Mg 0.81235 0.36834 0.75013 0.01000 0.00887 FeM(1,1) 0.88978 0.04999 0.00708 0.92000 0.00709 MnM(1,1) 0.88978 0.04999 0.00708 0.07000 0.00709 MgM(1,1) 0.88978 0.04999 0.00708 0.01000 0.00709 FeM(1,2) 0.88976 0.05010 0.49295 0.92000 0.00722 MnM(1,2) 0.88976 0.05010 0.49295 0.06000 0.00722 AlM(1,2) 0.88976 0.05010 0.49295 0.01000 0.00722 FeM2 0.94081 0.73950 0.24993 0.64000 0.00760 MnM2 0.94081 0.73950 0.24993 0.36000 0.00760 Si1 0.95813 0.36819 0.24996 1.00000 0.00557 Si2 0.67920 0.22555 0.24996 1.00000 0.00570 O1 0.00945 0.02719 0.74912 1.00000 0.01165 O(2,1) 0.93515 0.27233 0.01585 1.00000 0.00849 O(2,2) 0.93495 0.27229 0.48408 1.00000 0.00861 O3 0.77630 0.10594 0.25002 1.00000 0.00925 O(4,1) 0.67140 0.32857 0.01843 1.00000 0.00849 O(4,2) 0.67154 0.32878 0.48137 1.00000 0.00836 O5 0.58368 0.10080 0.25005 1.00000 0.00785 O6 0.60346 0.02419 0.75038 1.00000 0.01140 O7 0.79809 0.11024 0.74959 1.00000 0.00836 H 0.74640 0.06418 0.74611 1.00000 0.07574