data_global _chemical_name_mineral 'Ferrotschermakite' loop_ _publ_author_name 'Hawthorne F C' 'Grundy H D' _journal_name_full 'Mineralogical Magazine' _journal_volume 39 _journal_year 1973 _journal_page_first 36 _journal_page_last 48 _publ_section_title ; The crystal chemistry of the amphiboles. I: Refinement of the crystal structure of ferrotschermakite ; _database_code_amcsd 0014457 _chemical_compound_source 'Frood Mine, Sudbury, Ontario, Canada' _chemical_formula_sum 'Na.23 K.14 Ca1.86 Mg1.22 Mn.02 Fe2.4 Ti.1 Al3.3 Si6 H1.98 O24' _cell_length_a 9.8179 _cell_length_b 18.1060 _cell_length_c 5.3314 _cell_angle_alpha 90 _cell_angle_beta 105.00 _cell_angle_gamma 90 _cell_volume 915.432 _exptl_crystal_density_diffrn 3.259 _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 NaA2 0.00000 0.47840 0.00000 0.02500 0.01646 KA2 0.00000 0.47840 0.00000 0.03000 0.01646 NaAm 0.02720 0.50000 0.06210 0.04000 0.02204 K2Am 0.02720 0.50000 0.06210 0.04000 0.02204 CaM4 0.00000 0.28060 0.50000 0.93000 ? MgM4 0.00000 0.28060 0.50000 0.01000 ? MnM4 0.00000 0.28060 0.50000 0.01000 ? NaM4 0.00000 0.28060 0.50000 0.05000 ? FeM1 0.00000 0.09020 0.50000 0.61000 ? MgM1 0.00000 0.09020 0.50000 0.39000 ? FeM2 0.00000 0.17820 0.00000 0.15000 ? TiM2 0.00000 0.17820 0.00000 0.05000 ? AlM2 0.00000 0.17820 0.00000 0.65000 ? MgM2 0.00000 0.17820 0.00000 0.10000 ? FeM2 0.00000 0.17820 0.00000 0.05000 ? FeM3 0.00000 0.00000 0.00000 0.78000 ? MgM3 0.00000 0.00000 0.00000 0.22000 ? AlT1 0.27990 0.08640 0.30120 0.38000 ? SiT1 0.27990 0.08640 0.30120 0.62000 ? AlT2 0.29260 0.17360 0.81610 0.12000 ? SiT2 0.29260 0.17360 0.81610 0.88000 ? H 0.20200 0.00000 0.78400 0.99000 0.00633 O1 0.10460 0.09360 0.20990 1.00000 ? O2 0.11980 0.17660 0.74190 1.00000 ? O3 0.11360 0.00000 0.71260 1.00000 ? O4 0.37130 0.25110 0.79510 1.00000 ? O5 0.35160 0.14010 0.10930 1.00000 ? O6 0.34180 0.12060 0.60210 1.00000 ? O7 0.33230 0.00000 0.28610 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 CaM4 0.01440 0.00847 0.01077 0.00000 0.00576 0.00000 MgM4 0.01440 0.00847 0.01077 0.00000 0.00576 0.00000 MnM4 0.01440 0.00847 0.01077 0.00000 0.00576 0.00000 NaM4 0.01440 0.00847 0.01077 0.00000 0.00576 0.00000 FeM1 0.01267 0.00631 0.00703 0.00000 0.00448 0.00000 MgM1 0.01267 0.00631 0.00703 0.00000 0.00448 0.00000 FeM2 0.00916 0.00482 0.00665 0.00000 0.00158 0.00000 TiM2 0.00916 0.00482 0.00665 0.00000 0.00158 0.00000 AlM2 0.00916 0.00482 0.00665 0.00000 0.00158 0.00000 MgM2 0.00916 0.00482 0.00665 0.00000 0.00158 0.00000 FeM2 0.00916 0.00482 0.00665 0.00000 0.00158 0.00000 FeM3 0.01148 0.00349 0.00736 0.00000 0.00146 0.00000 MgM3 0.01148 0.00349 0.00736 0.00000 0.00146 0.00000 AlT1 0.00861 0.00598 0.00731 -0.00113 0.00181 0.00005 SiT1 0.00861 0.00598 0.00731 -0.00113 0.00181 0.00005 AlT2 0.00925 0.00565 0.00676 0.00009 0.00240 0.00033 SiT2 0.00925 0.00565 0.00676 0.00009 0.00240 0.00033 O1 0.01308 0.01445 0.01091 -0.00122 0.00312 -0.00071 O2 0.01011 0.00996 0.00985 -0.00017 0.00191 -0.00043 O3 0.01909 0.00980 0.01049 0.00000 0.00705 0.00000 O4 0.01627 0.00548 0.01389 -0.00252 0.00735 0.00076 O5 0.01189 0.01412 0.01090 -0.00078 0.00176 0.00397 O6 0.01394 0.01129 0.01338 -0.00113 0.00379 -0.00468 O7 0.01886 0.01179 0.02314 0.00000 0.00752 0.00000