data_global _chemical_name_mineral 'Phlogopite' loop_ _publ_author_name 'Zema M' 'Ventruti G' 'Lacalamita M' 'Scordari F' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 1458 _journal_page_last 1466 _publ_section_title ; Kinetics of Fe-oxidation/deprotonation process in Fe-rich phlogopite under isothermal conditions Sample: SA1_18n ; _database_code_amcsd 0017713 _chemical_compound_source 'Mt. Vulture, Potenza, Italy' _chemical_formula_sum '(K.89 Na.08 Ba.03) (Mg2.194 Fe.806) (Si2.64 Al1.36) O11.84 F.16 H1.35' _cell_length_a 5.32568 _cell_length_b 9.2207 _cell_length_c 10.2093 _cell_angle_alpha 90 _cell_angle_beta 100.014 _cell_angle_gamma 90 _cell_volume 493.705 _exptl_crystal_density_diffrn 2.985 _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 K 0.00000 0.50000 0.00000 0.89000 0.02930 Na 0.00000 0.50000 0.00000 0.08000 0.02930 Ba 0.00000 0.50000 0.00000 0.03000 0.02930 Mg1 0.00000 0.00000 0.50000 0.73980 0.00920 Fe1 0.00000 0.00000 0.50000 0.26020 0.00920 Mg2 0.00000 0.33624 0.50000 0.72710 0.01030 Fe2 0.00000 0.33624 0.50000 0.27290 0.01030 Si 0.07499 0.16691 0.22564 0.66000 0.00860 Al 0.07499 0.16691 0.22564 0.34000 0.00860 O1 0.32993 0.22590 0.16846 1.00000 0.01800 O2 0.00800 0.00000 0.16946 1.00000 0.01800 O3 0.13066 0.16766 0.39162 1.00000 0.01060 O4 0.13241 0.50000 0.39916 0.92000 0.01140 F4 0.13241 0.50000 0.39916 0.08000 0.01140 H 0.10100 0.50000 0.31800 0.67500 0.06000 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 K 0.02900 0.02900 0.03020 0.00000 -0.00578 0.00000 Na 0.02900 0.02900 0.03020 0.00000 -0.00578 0.00000 Ba 0.02900 0.02900 0.03020 0.00000 -0.00578 0.00000 Mg1 0.00790 0.00668 0.01373 0.00000 -0.00411 0.00000 Fe1 0.00790 0.00668 0.01373 0.00000 -0.00411 0.00000 Mg2 0.00625 0.01221 0.01251 0.00000 -0.00174 0.00000 Fe2 0.00625 0.01221 0.01251 0.00000 -0.00174 0.00000 Si 0.00758 0.00779 0.01077 0.00000 -0.00223 -0.00010 Al 0.00758 0.00779 0.01077 0.00000 -0.00223 -0.00010 O1 0.01600 0.02280 0.01610 -0.00580 -0.00490 -0.00290 O2 0.02450 0.01250 0.01580 0.00000 -0.00010 0.00000 O3 0.01004 0.01052 0.01130 -0.00021 -0.00219 -0.00001 O4 0.01060 0.01260 0.01100 0.00000 -0.00190 0.00000 F4 0.01060 0.01260 0.01100 0.00000 -0.00190 0.00000