data_global _chemical_name_mineral 'Ilvaite' loop_ _publ_author_name 'Bonazzi P' 'Bindi L' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 1604 _journal_page_last 1612 _publ_section_title ; Structural adjustments induced by heat treatment in ilvaite Sample: RM at T = 700 deg C ; _database_code_amcsd 0002327 _chemical_formula_sum 'Ca Fe2.81 Mg.06 Al.08 Mn.05 Si2 O9' _cell_length_a 13.006 _cell_length_b 8.804 _cell_length_c 5.836 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 668.250 _exptl_crystal_density_diffrn 4.011 _symmetry_space_group_name_H-M 'P n a m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-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 0.81636 0.37376 0.75000 1.00000 0.01285 Fe1 0.88856 0.05505 -0.00357 0.93000 0.01016 Mg1 0.88856 0.05505 -0.00357 0.03000 0.01016 Al1 0.88856 0.05505 -0.00357 0.04000 0.01016 Fe2 0.93421 0.73921 0.25000 0.95000 0.01120 Mn2 0.93421 0.73921 0.25000 0.05000 0.01120 Si1 0.96437 0.36704 0.25000 1.00000 0.00966 Si2 0.68385 0.23199 0.25000 1.00000 0.00801 O1 0.01573 0.02467 0.75000 1.00000 0.01451 O2 0.94065 0.27065 0.01616 1.00000 0.01267 O3 0.78262 0.11255 0.25000 1.00000 0.01139 O4 0.67356 0.33367 0.01641 1.00000 0.01305 O5 0.58968 0.10488 0.25000 1.00000 0.01315 O6 0.59543 0.02378 0.75000 1.00000 0.01897 O7 0.80613 0.11229 0.75000 1.00000 0.01357