#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1011254.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_1011254 _chemical_name_systematic ; Aluminium silicate hydroxide fluoride chloride * ; _chemical_name_mineral 'Zunyite' _chemical_compound_source 'from Zuni mine, San Juan Co., Colorado' _chemical_formula_structural 'Al13 Si5 O20 (O H)9 F9 Cl' _chemical_formula_sum 'Al13 Cl F9 H9 O29 Si5' _[local]_cod_chemical_formula_sum_orig 'H9 Al13 Cl F9 O29 Si5' _publ_section_title ; The crystal structure of zunyite, Al13 Si5 O20 ((O H), F)18 Cl ; loop_ _publ_author_name 'Pauling, L' _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_coden_ASTM ZEKGAX _journal_volume 84 _journal_year 1933 _journal_page_first 442 _journal_page_last 452 _cell_length_a 13.820(5) _cell_length_b 13.820(5) _cell_length_c 13.820(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2639.5 _cell_formula_units_Z 4 _exptl_crystal_density_meas 2.88 _symmetry_space_group_name_H-M 'F -4 3 m' _symmetry_Int_Tables_number 216 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'y,z,x' 'z,x,y' 'x,z,y' 'y,x,z' 'z,y,x' 'x,-y,-z' 'y,-z,-x' 'z,-x,-y' 'x,-z,-y' 'y,-x,-z' 'z,-y,-x' '-x,y,-z' '-y,z,-x' '-z,x,-y' '-x,z,-y' '-y,x,-z' '-z,y,-x' '-x,-y,z' '-y,-z,x' '-z,-x,y' '-x,-z,y' '-y,-x,z' '-z,-y,x' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' 'x,1/2+z,1/2+y' '1/2+x,z,1/2+y' '1/2+x,1/2+z,y' 'y,1/2+x,1/2+z' '1/2+y,x,1/2+z' '1/2+y,1/2+x,z' 'z,1/2+y,1/2+x' '1/2+z,y,1/2+x' '1/2+z,1/2+y,x' 'x,1/2-y,1/2-z' '1/2+x,-y,1/2-z' '1/2+x,1/2-y,-z' 'y,1/2-z,1/2-x' '1/2+y,-z,1/2-x' '1/2+y,1/2-z,-x' 'z,1/2-x,1/2-y' '1/2+z,-x,1/2-y' '1/2+z,1/2-x,-y' 'x,1/2-z,1/2-y' '1/2+x,-z,1/2-y' '1/2+x,1/2-z,-y' 'y,1/2-x,1/2-z' '1/2+y,-x,1/2-z' '1/2+y,1/2-x,-z' 'z,1/2-y,1/2-x' '1/2+z,-y,1/2-x' '1/2+z,1/2-y,-x' '-x,1/2+y,1/2-z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-z' '-y,1/2+z,1/2-x' '1/2-y,z,1/2-x' '1/2-y,1/2+z,-x' '-z,1/2+x,1/2-y' '1/2-z,x,1/2-y' '1/2-z,1/2+x,-y' '-x,1/2+z,1/2-y' '1/2-x,z,1/2-y' '1/2-x,1/2+z,-y' '-y,1/2+x,1/2-z' '1/2-y,x,1/2-z' '1/2-y,1/2+x,-z' '-z,1/2+y,1/2-x' '1/2-z,y,1/2-x' '1/2-z,1/2+y,-x' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '1/2-x,1/2-y,z' '-y,1/2-z,1/2+x' '1/2-y,-z,1/2+x' '1/2-y,1/2-z,x' '-z,1/2-x,1/2+y' '1/2-z,-x,1/2+y' '1/2-z,1/2-x,y' '-x,1/2-z,1/2+y' '1/2-x,-z,1/2+y' '1/2-x,1/2-z,y' '-y,1/2-x,1/2+z' '1/2-y,-x,1/2+z' '1/2-y,1/2-x,z' '-z,1/2-y,1/2+x' '1/2-z,-y,1/2+x' '1/2-z,1/2-y,x' loop_ _atom_type_symbol _atom_type_oxidation_number Cl1- -1.000 Si4+ 4.000 Al3+ 3.000 O2- -2.000 F1- -1.000 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 Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d Si1 Si4+ 4 c 0.25 0.25 0.25 1. 0 d Si2 Si4+ 16 e 0.117 0.117 0.117 1. 0 d Al1 Al3+ 4 d 0.75 0.75 0.75 1. 0 d Al2 Al3+ 48 h 0.089 0.089 -0.228 1. 0 d O1 O2- 16 e -0.177 -0.177 -0.177 1. 0 d O2 O2- 16 e 0.184 0.184 0.184 1. 0 d O3 O2- 24 f 0.273 0. 0. 0.5 0 d O4 O2- 48 h 0.181 0.181 0.545 0.5 0 d O5 O2- 48 h 0.139 0.139 0.006 1. 0 d F1 F1- 24 f 0.273 0. 0. 0.5 0 d F2 F1- 48 h 0.181 0.181 0.545 0.5 0 d H1 H1+ 96 i -1. -1. -1. 0.375 0 dum