data_global _chemical_name_mineral 'Homilite' loop_ _publ_author_name 'Miyawaki R' 'Nakai I' 'Nagashima K' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 41 _journal_year 1985 _journal_page_first 13 _journal_page_last 15 _publ_section_title ; Structure of homilite, Ca2.00(Fe0.90Mn0.03)B2.00Si2.00O9.86(OH)0.14 Note: anisoB's form ICSD ; _database_code_amcsd 0010002 _chemical_compound_source 'Stoko, Brevig, Langesundfjord, Norway' _chemical_formula_sum 'Ca2 Fe.9 Mn.03 B2 Si2 O10 H.14' _cell_length_a 9.786 _cell_length_b 7.621 _cell_length_c 4.776 _cell_angle_alpha 90 _cell_angle_beta 90.61 _cell_angle_gamma 90 _cell_volume 356.170 _exptl_crystal_density_diffrn 3.450 _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 0.33389 0.10224 0.00685 1.00000 0.00811 Fe 0.00000 0.00000 0.00000 0.90000 0.00773 Mn 0.00000 0.00000 0.00000 0.03000 0.00773 B 0.33820 0.40810 0.45960 1.00000 0.00659 Si 0.08380 0.26757 0.53051 1.00000 0.00697 O1 0.03590 0.39910 0.76250 1.00000 0.01051 O2 0.45530 0.29910 0.32830 1.00000 0.00811 O3 0.20900 0.33520 0.33040 1.00000 0.00887 O4 0.14390 0.08630 0.68280 1.00000 0.00836 O5 0.34110 0.41300 0.75830 0.93000 0.00925 O-H6 0.34110 0.41300 0.75830 0.07000 0.00925 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 Ca 0.00640 0.00950 0.00855 -0.00034 -0.00076 0.00022 Fe 0.00645 0.00992 0.00670 0.00083 0.00017 0.00039 Mn 0.00645 0.00992 0.00670 0.00083 0.00017 0.00039 B 0.00582 0.00736 0.00659 0.00000 -0.00024 -0.00018 Si 0.00572 0.00780 0.00751 -0.00057 0.00000 -0.00002 O1 0.00839 0.01118 0.01179 -0.00076 0.00095 -0.00313 O2 0.00703 0.00912 0.00809 0.00113 -0.00095 -0.00018 O3 0.00640 0.01177 0.00867 -0.00189 0.00024 0.00000 O4 0.00820 0.00765 0.00936 0.00038 -0.00095 0.00055 O5 0.00820 0.01177 0.00786 -0.00038 0.00024 -0.00055 O-H6 0.00820 0.01177 0.00786 -0.00038 0.00024 -0.00055