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: T1 = 300 degrees C ; _database_code_amcsd 0006875 _chemical_formula_sum 'K.475 Na.025 Al2.28 Mg.2 Fe.28 Si3.24 O11.96 F.04 H1.96' _cell_length_a 5.2276 _cell_length_b 9.0701 _cell_length_c 20.083 _cell_angle_alpha 90 _cell_angle_beta 95.726 _cell_angle_gamma 90 _cell_volume 947.481 _exptl_crystal_density_diffrn 2.708 _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 0.09700 0.25000 0.47500 0.03800 Na 0.00000 0.09700 0.25000 0.02500 0.03800 Al 0.23500 0.08080 -0.00100 0.76000 0.01600 Mg 0.23500 0.08080 -0.00100 0.10000 0.01600 Fe 0.23500 0.08080 -0.00100 0.14000 0.01600 SiT1 0.45700 0.92200 0.13270 0.81000 0.02900 AlT1 0.45700 0.92200 0.13270 0.19000 0.02900 SiT2 0.45300 0.26200 0.13620 0.81000 0.00500 AlT2 0.45300 0.26200 0.13620 0.19000 0.00500 O1 0.45800 0.94340 0.05320 1.00000 0.02200 O2 0.39500 0.25660 0.05450 1.00000 0.01300 O3 0.46000 0.56090 0.05110 0.98000 0.02200 F3 0.46000 0.56090 0.05110 0.02000 0.02200 O4 0.43900 0.09600 0.16770 1.00000 0.02100 O5 0.23000 0.82520 0.15880 1.00000 0.03200 O6 0.24600 0.35780 0.17140 1.00000 0.02000 H1 0.33800 0.64600 0.05700 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 0.10400 0.04300 0.07100 0.05700 0.02700 0.00100