#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000042.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_1000042 _chemical_name_systematic ; Potassium trialuminium dihydroxide trisilicate ; _chemical_name_mineral 'Muscovite 2M1' _chemical_formula_structural 'K Al2 (Si3 Al O10) (O H)2' _chemical_formula_sum 'Al3 H2 K O12 Si3' _[local]_cod_chemical_formula_sum_orig 'H2 Al3 K O12 Si3' _publ_section_title ; Localisation des remplacements isomorphiques dans la Muscovite ; loop_ _publ_author_name 'Gatineau, L' _journal_name_full ; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) ; _journal_coden_ASTM COREAF _journal_volume 256 _journal_year 1963 _journal_page_first 4648 _journal_page_last 4649 _cell_length_a 5.189(10) _cell_length_b 8.995(20) _cell_length_c 20.09698(500) _cell_angle_alpha 90 _cell_angle_beta 95.18(8) _cell_angle_gamma 90 _cell_volume 934.2 _cell_formula_units_Z 4 _exptl_crystal_density_meas 2.8 _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' '1/2+x,1/2+y,z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y,-z' '1/2+x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Al3+ 3.000 Si4+ 4.000 O2- -2.000 H1+ 1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag K1 K1+ 4 e 0. 0.0989 0.25 1. 0 d Al1 Al3+ 8 f 0.2506 0.085 0.0003 1. 0 d Al2 Al3+ 8 f 0.4661 0.9282 0.1354 0.25 0 d Al3 Al3+ 8 f 0.4521 0.2575 0.1351 0.25 0 d Si1 Si4+ 8 f 0.4661 0.9282 0.1354 0.75 0 d Si2 Si4+ 8 f 0.4521 0.2575 0.1351 0.75 0 d O1 O2- 8 f 0.463 0.9444 0.053 1. 0 d O2 O2- 8 f 0.3826 0.2531 0.0533 1. 0 d O3 O2- 8 f 0.4581 0.561 0.0505 1. 1 d O4 O2- 8 f 0.4163 0.0936 0.1681 1. 0 d O5 O2- 8 f 0.2505 0.8089 0.1566 1. 0 d O6 O2- 8 f 0.2543 0.3712 0.1684 1. 0 d H1 H1+ 8 f -1. -1. -1. 1. 0 dum _refine_ls_R_factor_all 0.12 _cod_database_code 1000042