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 = 500 degrees C ; _database_code_amcsd 0006879 _chemical_formula_sum 'K.475 Na.025 Al2.28 Mg.2 Fe.28 Si3.24 O11.96 F.04 H1.96' _cell_length_a 5.2360 _cell_length_b 9.0862 _cell_length_c 20.169 _cell_angle_alpha 90 _cell_angle_beta 95.707 _cell_angle_gamma 90 _cell_volume 954.791 _exptl_crystal_density_diffrn 2.687 _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 0.09500 0.25000 0.47500 0.05200 Na 0.00000 0.09500 0.25000 0.02500 0.05200 Al 0.23400 0.07970 -0.00070 0.76000 0.01800 Mg 0.23400 0.07970 -0.00070 0.10000 0.01800 Fe 0.23400 0.07970 -0.00070 0.14000 0.01800 SiT1 0.45600 0.92000 0.13300 0.81000 0.03400 AlT1 0.45600 0.92000 0.13300 0.19000 0.03400 SiT2 0.45100 0.26400 0.13420 0.81000 0.00800 AlT2 0.45100 0.26400 0.13420 0.19000 0.00800 O1 0.45800 0.94390 0.05210 1.00000 0.02800 O2 0.39500 0.25700 0.05440 1.00000 0.01600 O3 0.46000 0.56170 0.05100 0.98000 0.02600 F3 0.46000 0.56170 0.05100 0.02000 0.02600 O4 0.44300 0.09690 0.16750 1.00000 0.03000 O5 0.22500 0.82830 0.15810 1.00000 0.03200 O6 0.24200 0.35470 0.17130 1.00000 0.02500 H1 0.34200 0.64500 0.05900 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 0.14100 0.04800 0.14500 0.07000 0.06200 0.01700