data_global _chemical_name_mineral 'Magnesio-hastingsite' loop_ _publ_author_name 'Walitzi E M' 'Walter F' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 156 _journal_year 1981 _journal_page_first 197 _journal_page_last 208 _publ_section_title ; Verfeinerung der kristallstruktur eines basaltischen magnesio-hastingsites ; _database_code_amcsd 0010840 _chemical_compound_source 'Untertiefenbach, Austria' _chemical_formula_sum 'Na.73 K.35 Ca1.9 Fe1.654 Mg3.136 Ti.315 (Si5.94 Al2.06) O24 H2' _cell_length_a 9.880 _cell_length_b 18.0120 _cell_length_c 5.324 _cell_angle_alpha 90 _cell_angle_beta 105.26 _cell_angle_gamma 90 _cell_volume 914.045 _exptl_crystal_density_diffrn 3.265 _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 NaA2 0.00000 0.48900 0.00000 0.17000 KA2 0.00000 0.48900 0.00000 0.07500 NaAm 0.04400 0.50000 0.09200 0.14500 KAm 0.04400 0.50000 0.09200 0.10000 CaM4 0.00000 0.27920 0.50000 0.95000 NaM4 0.00000 0.27920 0.50000 0.05000 FeM1 0.00000 0.08640 0.50000 0.29000 MgM1 0.00000 0.08640 0.50000 0.71000 Fe2+M2 0.00000 0.17720 0.00000 0.09400 Fe3+M2 0.00000 0.17720 0.00000 0.26400 MgM2 0.00000 0.17720 0.00000 0.57200 TiM2 0.00000 0.17720 0.00000 0.10500 Fe2+M3 0.00000 0.00000 0.00000 0.09400 Fe3+M3 0.00000 0.00000 0.00000 0.26400 MgM3 0.00000 0.00000 0.00000 0.57200 TiM3 0.00000 0.00000 0.00000 0.10500 SiT1 0.28020 0.08560 0.30370 0.60000 AlT1 0.28020 0.08560 0.30370 0.40000 SiT2 0.29120 0.17280 0.81370 0.88500 AlT2 0.29120 0.17280 0.81370 0.11500 O1 0.10440 0.08830 0.21800 1.00000 O2 0.11880 0.17280 0.73300 1.00000 O-H3 0.10610 0.00000 0.71300 1.00000 O4 0.36610 0.25050 0.78800 1.00000 O5 0.34980 0.14090 0.11400 1.00000 O6 0.34540 0.11690 0.61100 1.00000 O7 0.33690 0.00000 0.28000 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 NaA2 0.02400 0.02400 0.02400 0.00000 0.00000 0.00000 KA2 0.02400 0.02400 0.02400 0.00000 0.00000 0.00000 NaAm 0.02330 0.02330 0.02330 0.00000 0.00000 0.00000 KAm 0.02330 0.02330 0.02330 0.00000 0.00000 0.00000 CaM4 0.00820 0.00970 0.01320 0.00000 0.00330 0.00000 NaM4 0.00820 0.00970 0.01320 0.00000 0.00330 0.00000 FeM1 0.00940 0.01450 0.01290 0.00000 0.00150 0.00000 MgM1 0.00940 0.01450 0.01290 0.00000 0.00150 0.00000 Fe2+M2 0.01200 0.01140 0.01440 0.00000 0.00260 0.00000 Fe3+M2 0.01200 0.01140 0.01440 0.00000 0.00260 0.00000 MgM2 0.01200 0.01140 0.01440 0.00000 0.00260 0.00000 TiM2 0.01200 0.01140 0.01440 0.00000 0.00260 0.00000 Fe2+M3 0.01070 0.01120 0.01340 0.00000 0.00310 0.00000 Fe3+M3 0.01070 0.01120 0.01340 0.00000 0.00310 0.00000 MgM3 0.01070 0.01120 0.01340 0.00000 0.00310 0.00000 TiM3 0.01070 0.01120 0.01340 0.00000 0.00310 0.00000 SiT1 0.00360 0.00520 0.00810 0.00000 0.00100 -0.00020 AlT1 0.00360 0.00520 0.00810 0.00000 0.00100 -0.00020 SiT2 0.00380 0.00500 0.00790 0.00000 0.00110 0.00050 AlT2 0.00380 0.00500 0.00790 0.00000 0.00110 0.00050 O1 0.00850 0.00920 0.01010 -0.00160 0.00140 -0.00040 O2 0.00990 0.00900 0.01120 -0.00010 0.00170 -0.00020 O-H3 0.01320 0.01560 0.01140 0.00000 0.00380 0.00000 O4 0.00850 0.01090 0.01540 -0.00070 0.00340 0.00140 O5 0.01040 0.01170 0.01330 -0.00100 0.00210 0.00070 O6 0.01270 0.01210 0.01710 -0.00010 0.00590 -0.00180 O7 0.01400 0.01260 0.01670 0.00000 0.00340 0.00000