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 = 100 C ; _database_code_amcsd 0006873 _chemical_formula_sum 'K.475 Na.025 Al2.28 Mg.2 Fe.28 Si3.24 O11.96 F.04 H1.96' _cell_length_a 5.2196 _cell_length_b 9.0550 _cell_length_c 20.010 _cell_angle_alpha 90 _cell_angle_beta 95.746 _cell_angle_gamma 90 _cell_volume 940.990 _exptl_crystal_density_diffrn 2.726 _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 0.02400 Na 0.00000 0.09700 0.25000 0.02500 0.02400 Al 0.23600 0.08140 -0.00170 0.76000 0.01100 Mg 0.23600 0.08140 -0.00170 0.10000 0.01100 Fe 0.23600 0.08140 -0.00170 0.14000 0.01100 SiT1 0.45900 0.92100 0.13470 0.81000 0.02700 AlT1 0.45900 0.92100 0.13470 0.19000 0.02700 SiT2 0.45300 0.26100 0.13620 0.81000 0.00700 AlT2 0.45300 0.26100 0.13620 0.19000 0.00700 O1 0.45500 0.94250 0.05220 1.00000 0.01300 O2 0.39400 0.25590 0.05420 1.00000 0.00800 O3 0.45900 0.56100 0.05090 0.98000 0.01400 F3 0.45900 0.56100 0.05090 0.02000 0.01400 O4 0.43600 0.09570 0.16870 1.00000 0.01500 O5 0.23700 0.82090 0.15940 1.00000 0.02800 O6 0.24600 0.36010 0.17040 1.00000 0.01200 H1 0.34200 0.64700 0.05600 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 0.08100 0.04700 0.08600 0.04700 0.04400 0.00000