data_global _chemical_name_mineral 'Phlogopite' loop_ _publ_author_name 'Brigatti M F' 'Poppi L' _journal_name_full 'European Journal of Mineralogy' _journal_volume 5 _journal_year 1993 _journal_page_first 857 _journal_page_last 871 _publ_section_title ; Crystal chemistry of Ba-rich trioctahedral micas-1M Sample: 23 Note: O2 z-coordinate changed in order to reproduce bond lengths ; _database_code_amcsd 0006499 _chemical_formula_sum 'O11.983 F.017 (K.881 Na.082 Ca.002 Ba.036) Al1.464 Fe.883 Mg1.852 Mn.009 Ti.141 Si2.652 H1.426' _cell_length_a 5.328 _cell_length_b 9.219 _cell_length_c 10.233 _cell_angle_alpha 90 _cell_angle_beta 99.88 _cell_angle_gamma 90 _cell_volume 495.179 _exptl_crystal_density_diffrn 3.020 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-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 O1 0.00940 0.00000 0.17060 1.00000 0.03103 O2 0.33030 0.22650 0.16960 1.00000 0.03141 O3 0.12950 0.16730 0.39110 1.00000 0.02533 O-H4 0.12990 0.50000 0.39730 0.71280 0.02546 F4 0.12990 0.50000 0.39730 0.00830 0.02546 O4 0.12990 0.50000 0.39730 0.27890 0.02546 K 0.00000 0.50000 0.00000 0.88100 0.04420 Na 0.00000 0.50000 0.00000 0.08150 0.04420 Ca 0.00000 0.50000 0.00000 0.00150 0.04420 Ba 0.00000 0.50000 0.00000 0.03600 0.04420 AlM2 0.00000 0.33380 0.50000 0.03870 0.02672 FeM2 0.00000 0.33380 0.50000 0.29420 0.02672 MgM2 0.00000 0.33380 0.50000 0.61720 0.02672 MnM2 0.00000 0.33380 0.50000 0.00300 0.02672 TiM2 0.00000 0.33380 0.50000 0.04700 0.02672 AlM1 0.00000 0.00000 0.50000 0.03870 0.02457 FeM1 0.00000 0.00000 0.50000 0.29420 0.02457 MgM1 0.00000 0.00000 0.50000 0.61720 0.02457 MnM1 0.00000 0.00000 0.50000 0.00300 0.02457 TiM1 0.00000 0.00000 0.50000 0.04700 0.02457 SiT 0.07530 0.16670 0.22670 0.66310 0.02229 AlT 0.07530 0.16670 0.22670 0.33690 0.02229 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 O1 0.03462 0.02669 0.02986 0.00000 -0.00054 0.00000 O2 0.02973 0.03488 0.02883 -0.00637 0.00241 -0.00283 O3 0.02373 0.02540 0.02574 0.00025 0.00107 -0.00047 O-H4 0.02205 0.02411 0.02935 0.00000 0.00134 0.00000 F4 0.02205 0.02411 0.02935 0.00000 0.00134 0.00000 O4 0.02205 0.02411 0.02935 0.00000 0.00134 0.00000 K 0.04299 0.04736 0.04067 0.00000 0.00241 0.00000 Na 0.04299 0.04736 0.04067 0.00000 0.00241 0.00000 Ca 0.04299 0.04736 0.04067 0.00000 0.00241 0.00000 Ba 0.04299 0.04736 0.04067 0.00000 0.00241 0.00000 AlM2 0.02080 0.02756 0.03038 0.00000 0.00000 0.00000 FeM2 0.02080 0.02756 0.03038 0.00000 0.00000 0.00000 MgM2 0.02080 0.02756 0.03038 0.00000 0.00000 0.00000 MnM2 0.02080 0.02756 0.03038 0.00000 0.00000 0.00000 TiM2 0.02080 0.02756 0.03038 0.00000 0.00000 0.00000 AlM1 0.01996 0.02325 0.02935 0.00000 0.00107 0.00000 FeM1 0.01996 0.02325 0.02935 0.00000 0.00107 0.00000 MgM1 0.01996 0.02325 0.02935 0.00000 0.00107 0.00000 MnM1 0.01996 0.02325 0.02935 0.00000 0.00107 0.00000 TiM1 0.01996 0.02325 0.02935 0.00000 0.00107 0.00000 SiT 0.01856 0.02110 0.02574 0.00025 0.00000 0.00047 AlT 0.01856 0.02110 0.02574 0.00025 0.00000 0.00047