#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/40/1524087.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1524087 loop_ _publ_author_name 'Bohlen, S.R.' 'Peacor, D.R.' 'Essene, E.J.' _publ_section_title ; Crystal chemistry of a metamorphic Biotite and its significance in water barometry ; _journal_name_full 'American Mineralogist' _journal_page_first 55 _journal_page_last 62 _journal_volume 65 _journal_year 1980 _chemical_formula_sum 'Al2.413 Fe2.786 H4 K2 Mg2.321 O24 Si5.587 Ti0.55' _chemical_name_systematic ; K2 (Fe2.786 Mg2.321 Ti0.550) (Al2.413 Si5.587 O20) (O H)4 ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 94.978 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.357 _cell_length_b 9.245 _cell_length_c 20.234 _cell_volume 998.318 _citation_journal_id_ASTM AMMIAY _cod_data_source_file Bohlen_AMMIAY_1980_248.cif _cod_data_source_block H4Al2.413Fe2.786K2Mg2.321O24Si5.587Ti0.55 _cod_original_cell_volume 998.3184 _cod_original_formula_sum 'H4 Al2.413 Fe2.786 K2 Mg2.321 O24 Si5.587 Ti0.55' _cod_database_code 1524087 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z-1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Al1 Al+3 0.4625 0.2508 0.1373 0.302 0.0 O1 O-2 0.7341 0.3201 0.1656 1 0.0 Al2 Al+3 0.963 0.4175 0.1375 0.302 0.0 O2 O-2 0.2368 0.3476 0.1659 1 0.0 Si1 Si+4 0.4625 0.2508 0.1373 0.698 0.0 O3 O-2 0.4459 0.0836 0.166 1 0.0 Mg2 Mg+2 0.248 0.0826 0 0.387 0.0 Fe2 Fe+2 0.248 0.0826 0 0.464 0.0 Si2 Si+4 0.963 0.4175 0.1375 0.698 0.0 O4 O-2 0.4323 0.2395 0.0544 1 0.0 K1 K+1 0 0.0844 0.25 1 0.0 O6 O-2 0.9367 0.0709 0.0537 1 0.0 O5 O-2 0.9361 0.4073 0.0545 1 0.0 Ti1 Ti+4 0.75 0.25 0 0.092 0.0 Fe1 Fe+2 0.75 0.25 0 0.464 0.0 Ti2 Ti+4 0.248 0.0862 0 0.092 0.0 Mg1 Mg+2 0.75 0.25 0 0.387 0.0