data_global _chemical_name_mineral 'Ferri-fluoro-katophorite' loop_ _publ_author_name 'Hawthorne F C' 'Oberti R' 'Martin R F' _journal_name_full 'The Canadian Mineralogist' _journal_volume 44 _journal_year 2006 _journal_page_first 1171 _journal_page_last 1179 _publ_section_title ; Short-range order in amphiboles from the Bear Lake diggings, Ontario Sample: 721 ; _database_code_amcsd 0006114 _chemical_compound_source 'Bear Lake diggings, Bancroft area of Ontario, Canada' _chemical_formula_sum 'Na1.28 K.3 Mg3.43 Fe1.4 Mn.05 Ti.06 Al.66 Li.02 Ca1.23 Si7.38 O22.79 (F1.21 H.79)' _cell_length_a 9.888 _cell_length_b 18.022 _cell_length_c 5.290 _cell_angle_alpha 90 _cell_angle_beta 104.72 _cell_angle_gamma 90 _cell_volume 911.746 _exptl_crystal_density_diffrn 3.174 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 NaAm 0.04290 0.50000 0.09480 0.25500 ? KAm 0.04290 0.50000 0.09480 0.15000 ? MgM1 0.00000 0.08908 0.50000 0.83500 ? Fe2+M1 0.00000 0.08908 0.50000 0.16500 ? MgM2 0.00000 0.17910 0.00000 0.47500 ? Fe3+M2 0.00000 0.17910 0.00000 0.22000 ? Fe2+M2 0.00000 0.17910 0.00000 0.23000 ? Mn2+M2 0.00000 0.17910 0.00000 0.02500 ? Ti4+M2 0.00000 0.17910 0.00000 0.03000 ? AlM2 0.00000 0.17910 0.00000 0.02000 ? MgM3 0.00000 0.00000 0.00000 0.81000 ? Fe2+M3 0.00000 0.00000 0.00000 0.17000 ? LiM3 0.00000 0.00000 0.00000 0.02000 ? CaM4 0.00000 0.27800 0.50000 0.61500 ? NaM4 0.00000 0.27800 0.50000 0.38500 ? SiT1 0.27994 0.08484 0.29855 0.84500 ? AlT1 0.27994 0.08484 0.29855 0.15500 ? SiT2 0.28855 0.17151 0.80566 1.00000 ? O1 0.11024 0.08651 0.21762 1.00000 ? O2 0.11935 0.17063 0.72816 1.00000 ? F3 0.10643 0.00000 0.71326 0.60500 ? O-H3 0.10643 0.00000 0.71326 0.39500 ? O4 0.36385 0.24892 0.79370 1.00000 ? O5 0.34756 0.13323 0.09709 1.00000 ? O6 0.34333 0.11807 0.59368 1.00000 ? O7 0.33854 0.00000 0.29273 1.00000 ? 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 NaAm 0.02456 0.03455 0.02758 0.00000 0.01264 0.00000 KAm 0.02456 0.03455 0.02758 0.00000 0.01264 0.00000 MgM1 0.00973 0.00823 0.00796 0.00000 0.00297 0.00000 Fe2+M1 0.00973 0.00823 0.00796 0.00000 0.00297 0.00000 MgM2 0.00880 0.00823 0.00955 0.00000 0.00297 0.00000 Fe3+M2 0.00880 0.00823 0.00955 0.00000 0.00297 0.00000 Fe2+M2 0.00880 0.00823 0.00955 0.00000 0.00297 0.00000 Mn2+M2 0.00880 0.00823 0.00955 0.00000 0.00297 0.00000 Ti4+M2 0.00880 0.00823 0.00955 0.00000 0.00297 0.00000 AlM2 0.00880 0.00823 0.00955 0.00000 0.00297 0.00000 MgM3 0.00973 0.00658 0.00756 0.00000 0.00174 0.00000 Fe2+M3 0.00973 0.00658 0.00756 0.00000 0.00174 0.00000 LiM3 0.00973 0.00658 0.00756 0.00000 0.00174 0.00000 CaM4 0.01575 0.00987 0.01591 0.00000 0.00917 0.00000 NaM4 0.01575 0.00987 0.01591 0.00000 0.00917 0.00000 SiT1 0.00788 0.00658 0.00716 0.00000 0.00174 0.00000 AlT1 0.00788 0.00658 0.00716 0.00000 0.00174 0.00000 SiT2 0.00788 0.00658 0.00729 -0.00087 0.00223 0.00000 O1 0.00973 0.00987 0.00875 -0.00175 0.00273 -0.00047 O2 0.00834 0.01152 0.00981 0.00000 0.00248 -0.00047 F3 0.01344 0.00987 0.01353 0.00000 0.00372 0.00000 O-H3 0.01344 0.00987 0.01353 0.00000 0.00372 0.00000 O4 0.01529 0.00987 0.01313 -0.00349 0.00521 -0.00093 O5 0.01112 0.01810 0.01167 0.00087 0.00273 0.00561 O6 0.01112 0.01316 0.01366 0.00087 0.00248 -0.00374 O7 0.01344 0.00987 0.02109 0.00000 0.00273 0.00000