data_global _chemical_name_mineral 'Phengite' loop_ _publ_author_name 'Pavese A' 'Ferraris G' 'Pischedda V' 'Ibberson R' _journal_name_full 'European Journal of Mineralogy' _journal_volume 11 _journal_year 1999 _journal_page_first 309 _journal_page_last 320 _publ_section_title ; Tetrahedral order in phengite 2M_1 upon heating, from powder neutron diffraction, and thermodynamic consequences Sample: T = 293 K Note: O5 z-coordinate altered. ; _database_code_amcsd 0006768 _chemical_formula_sum 'K.94 Na.03 Al2.43 Mg.04 Fe.34 Si3.24 O11.88 F.12 H1.88' _cell_length_a 5.21397 _cell_length_b 9.0521 _cell_length_c 19.9968 _cell_angle_alpha 90 _cell_angle_beta 95.736 _cell_angle_gamma 90 _cell_volume 939.071 _exptl_crystal_density_diffrn 2.887 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 0.09320 0.25000 0.94000 0.02200 Na 0.00000 0.09320 0.25000 0.03000 0.02200 AlM2 0.24710 0.08270 0.00070 0.83500 0.02520 MgM2 0.24710 0.08270 0.00070 0.02000 0.02520 FeM2 0.24710 0.08270 0.00070 0.17000 0.02520 SiT1 0.46490 0.92990 0.13510 0.79000 0.01800 AlT1 0.46490 0.92990 0.13510 0.21000 0.01800 SiT2 0.45430 0.25810 0.13660 0.83000 0.01500 AlT2 0.45430 0.25810 0.13660 0.17000 0.01500 O1 0.43100 0.09310 0.16800 1.00000 0.02570 O2 0.24150 0.81800 0.15990 1.00000 0.03580 O3 0.24060 0.36230 0.16920 1.00000 0.03100 O4 0.45780 0.94260 0.05300 1.00000 0.02600 O5 0.39170 0.25190 0.05400 1.00000 0.01690 O6 0.46040 0.56450 0.05110 0.94000 0.02600 F6 0.46040 0.56450 0.05110 0.06000 0.02600 H 0.36000 0.65200 0.05690 0.94000 ? 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 H 0.07900 0.05600 0.08300 0.01200 -0.00800 0.00000