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 = 675 deg C ; _database_code_amcsd 0002326 _chemical_formula_sum 'Ca Fe2.81 Mg.06 Al.08 Mn.05 Si2 O9' _cell_length_a 13.013 _cell_length_b 8.804 _cell_length_c 5.841 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 669.183 _exptl_crystal_density_diffrn 4.005 _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 0.81593 0.37354 0.75000 1.00000 0.01083 Fe1 0.88868 0.05457 -0.00250 0.93000 0.00878 Mg1 0.88868 0.05457 -0.00250 0.03000 0.00878 Al1 0.88868 0.05457 -0.00250 0.04000 0.00878 Fe2 0.93508 0.73909 0.25000 0.95000 0.00950 Mn2 0.93508 0.73909 0.25000 0.05000 0.00950 Si1 0.96364 0.36719 0.25000 1.00000 0.00757 Si2 0.68322 0.23152 0.25000 1.00000 0.00695 O1 0.01507 0.02534 0.75000 1.00000 0.01265 O2 0.93994 0.27073 0.01641 1.00000 0.01065 O3 0.78199 0.11239 0.25000 1.00000 0.00939 O4 0.67321 0.33364 0.01744 1.00000 0.01038 O5 0.58908 0.10482 0.25000 1.00000 0.01108 O6 0.59638 0.02413 0.75000 1.00000 0.01602 O7 0.80464 0.11229 0.75000 1.00000 0.01247