data_global _chemical_name_mineral 'Ilvaite' loop_ _publ_author_name 'Beran A' 'Bittner H' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 21 _journal_year 1974 _journal_page_first 11 _journal_page_last 29 _publ_section_title ; Untersuchungen zur kristallchemie des ilvaits ; _database_code_amcsd 0015644 _chemical_formula_sum 'Fe3 Ca Si2 O9 H' _cell_length_a 8.800 _cell_length_b 13.019 _cell_length_c 5.852 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 670.447 _exptl_crystal_density_diffrn 4.050 _symmetry_space_group_name_H-M 'P b n 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 Fe1 0.05099 0.11001 0.00789 Fe2 0.74029 0.05888 0.25000 Ca 0.37056 0.18712 0.75000 Si1 0.36913 0.04051 0.25000 Si2 0.22740 0.32012 0.25000 O1 0.03030 -0.00920 0.75000 O2 0.27310 0.06420 0.01820 O3 0.10860 0.22120 0.25000 O4 0.32870 0.32930 0.02000 O5 0.10200 0.41600 0.25000 O6 0.02690 0.39870 0.75000 O-H7 0.10970 0.20340 0.75000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.00588 0.00601 0.00659 0.00000 0.00078 0.00000 Fe2 0.00785 0.00773 0.00920 -0.00058 0.00000 0.00000 Ca 0.00706 0.00859 0.00989 -0.00058 0.00000 0.00000 Si1 0.00549 0.00859 0.00278 -0.00058 0.00000 0.00000 Si2 0.00981 0.00429 0.00763 -0.00116 0.00000 0.00000 O1 0.01059 0.01288 0.01752 -0.00290 0.00000 0.00000 O2 0.00628 0.00945 0.00590 0.00058 0.00235 -0.00502 O3 0.00471 0.00859 0.01475 0.00000 0.00000 0.00000 O4 0.00863 0.00601 0.01284 -0.00116 -0.00026 -0.00193 O5 0.00863 0.00945 0.00017 0.00116 0.00000 0.00000 O6 0.01648 0.00343 0.02290 0.00000 0.00000 0.00000 O-H7 0.01295 0.00258 0.00746 0.00000 0.00000 0.00000