data_global _chemical_name_mineral 'Phengite' loop_ _publ_author_name 'Mookherjee M' 'Redfern S A T' 'Zhang M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 13 _journal_year 2001 _journal_page_first 545 _journal_page_last 555 _publ_section_title ; Thermal response of structure and hydroxyl ion of phengite-2M_1: an in situ neutron diffraction and FTIR study Sample: T = 20 C ; _database_code_amcsd 0006872 _chemical_formula_sum 'K.475 Na.025 Al2.28 Mg.2 Fe.28 Si3.24 O11.96 F.04 H1.96' _cell_length_a 5.2173 _cell_length_b 9.0493 _cell_length_c 19.989 _cell_angle_alpha 90 _cell_angle_beta 95.734 _cell_angle_gamma 90 _cell_volume 939.017 _exptl_crystal_density_diffrn 2.732 _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 0.08700 0.25000 0.47500 0.02200 Na 0.00000 0.08700 0.25000 0.02500 0.02200 Al 0.24200 0.08340 0.00090 0.76000 0.00500 Mg 0.24200 0.08340 0.00090 0.10000 0.00500 Fe 0.24200 0.09340 0.00090 0.14000 0.00500 SiT1 0.46200 0.92500 0.13500 0.81000 0.01500 AlT1 0.46200 0.92500 0.13500 0.19000 0.01500 SiT2 0.45200 0.26000 0.13770 0.81000 0.00600 AlT2 0.45200 0.26000 0.13770 0.19000 0.00600 O1 0.45700 0.93980 0.05130 1.00000 0.01300 O2 0.39400 0.25360 0.05210 1.00000 0.01100 O3 0.45400 0.56200 0.05200 0.98000 0.01200 F3 0.45400 0.56200 0.05200 0.02000 0.01200 O4 0.42900 0.09550 0.16880 1.00000 0.01900 O5 0.23100 0.82050 0.15910 1.00000 0.02800 O6 0.24800 0.36440 0.16930 1.00000 0.01600 H1 0.35000 0.65600 0.05200 0.98000 ? 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 H1 0.06100 0.04700 0.04300 0.04800 0.05300 0.03500