#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1011136.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_1011136 _chemical_name_systematic ; Sodium potassium calcium cerium iron(III) niobium oxide hydroxide fluoride (.38/.25/1.13/.25/.38/1.63/5.95/.8/.25) ; _chemical_name_mineral 'Pyrochlore' _chemical_compound_source 'from Scheelinger Kalk, Kaiserstuhl,Germany' _chemical_formula_structural ; (Na.375 K.25 Ca1.125 Ce.25) (Fe.38 Nb1.63) O5.95 (O H).8 F.25 ; _chemical_formula_analytical ; (Na.36 K.13 Ca1.09 Mg.03 Ce.19 La.04 Fe.47 Ti.03 Zr.02 Nb1.63) O6.6 (O H).31 F.23 ; _chemical_formula_sum ; H.8 Ca1.125 Ce.25 F.25 Fe.38 K.25 Na.375 Nb1.63 O6.75 ; _publ_section_title 'Die Kristallstruktur des Koppit' _publ_author_name 'Brandenberger, E' _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_coden_ASTM ZEKGAX _journal_volume 76 _journal_year 1931 _journal_page_first 322 _journal_page_last 334 _cell_length_a 10.39(1) _cell_length_b 10.39(1) _cell_length_c 10.39(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1121.6 _cell_formula_units_Z 8 _exptl_crystal_density_meas 4.35 _symmetry_space_group_name_H-M 'F d -3 m S' _symmetry_Int_Tables_number 227 _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' '1/4-x,1/4-y,1/4-z' '1/4-y,1/4-z,1/4-x' '1/4-z,1/4-x,1/4-y' '1/4-x,1/4-z,1/4-y' '1/4-y,1/4-x,1/4-z' '1/4-z,1/4-y,1/4-x' '1/4-x,1/4+y,1/4+z' '1/4-y,1/4+z,1/4+x' '1/4-z,1/4+x,1/4+y' '1/4-x,1/4+z,1/4+y' '1/4-y,1/4+x,1/4+z' '1/4-z,1/4+y,1/4+x' '1/4+x,1/4-y,1/4+z' '1/4+y,1/4-z,1/4+x' '1/4+z,1/4-x,1/4+y' '1/4+x,1/4-z,1/4+y' '1/4+y,1/4-x,1/4+z' '1/4+z,1/4-y,1/4+x' '1/4+x,1/4+y,1/4-z' '1/4+y,1/4+z,1/4-x' '1/4+z,1/4+x,1/4-y' '1/4+x,1/4+z,1/4-y' '1/4+y,1/4+x,1/4-z' '1/4+z,1/4+y,1/4-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' '1/4-x,3/4-y,3/4-z' '3/4-x,1/4-y,3/4-z' '3/4-x,3/4-y,1/4-z' '1/4-y,3/4-z,3/4-x' '3/4-y,1/4-z,3/4-x' '3/4-y,3/4-z,1/4-x' '1/4-z,3/4-x,3/4-y' '3/4-z,1/4-x,3/4-y' '3/4-z,3/4-x,1/4-y' '1/4-x,3/4-z,3/4-y' '3/4-x,1/4-z,3/4-y' '3/4-x,3/4-z,1/4-y' '1/4-y,3/4-x,3/4-z' '3/4-y,1/4-x,3/4-z' '3/4-y,3/4-x,1/4-z' '1/4-z,3/4-y,3/4-x' '3/4-z,1/4-y,3/4-x' '3/4-z,3/4-y,1/4-x' '1/4-x,3/4+y,3/4+z' '3/4-x,1/4+y,3/4+z' '3/4-x,3/4+y,1/4+z' '1/4-y,3/4+z,3/4+x' '3/4-y,1/4+z,3/4+x' '3/4-y,3/4+z,1/4+x' '1/4-z,3/4+x,3/4+y' '3/4-z,1/4+x,3/4+y' '3/4-z,3/4+x,1/4+y' '1/4-x,3/4+z,3/4+y' '3/4-x,1/4+z,3/4+y' '3/4-x,3/4+z,1/4+y' '1/4-y,3/4+x,3/4+z' '3/4-y,1/4+x,3/4+z' '3/4-y,3/4+x,1/4+z' '1/4-z,3/4+y,3/4+x' '3/4-z,1/4+y,3/4+x' '3/4-z,3/4+y,1/4+x' '1/4+x,3/4-y,3/4+z' '3/4+x,1/4-y,3/4+z' '3/4+x,3/4-y,1/4+z' '1/4+y,3/4-z,3/4+x' '3/4+y,1/4-z,3/4+x' '3/4+y,3/4-z,1/4+x' '1/4+z,3/4-x,3/4+y' '3/4+z,1/4-x,3/4+y' '3/4+z,3/4-x,1/4+y' '1/4+x,3/4-z,3/4+y' '3/4+x,1/4-z,3/4+y' '3/4+x,3/4-z,1/4+y' '1/4+y,3/4-x,3/4+z' '3/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+z' '1/4+z,3/4-y,3/4+x' '3/4+z,1/4-y,3/4+x' '3/4+z,3/4-y,1/4+x' '1/4+x,3/4+y,3/4-z' '3/4+x,1/4+y,3/4-z' '3/4+x,3/4+y,1/4-z' '1/4+y,3/4+z,3/4-x' '3/4+y,1/4+z,3/4-x' '3/4+y,3/4+z,1/4-x' '1/4+z,3/4+x,3/4-y' '3/4+z,1/4+x,3/4-y' '3/4+z,3/4+x,1/4-y' '1/4+x,3/4+z,3/4-y' '3/4+x,1/4+z,3/4-y' '3/4+x,3/4+z,1/4-y' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,3/4-z' '3/4+y,3/4+x,1/4-z' '1/4+z,3/4+y,3/4-x' '3/4+z,1/4+y,3/4-x' '3/4+z,3/4+y,1/4-x' loop_ _atom_type_symbol _atom_type_oxidation_number Na1+ 1.000 K1+ 1.000 Ca2+ 2.000 Ce3+ 3.000 Fe3+ 3.000 Nb5+ 5.000 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 Na1 Na1+ 16 d 0.625 0.625 0.625 0.1875 0 d K1 K1+ 16 d 0.625 0.625 0.625 0.125 0 d Ca1 Ca2+ 16 d 0.625 0.625 0.625 0.5625 0 d Ce1 Ce3+ 16 d 0.625 0.625 0.625 0.125 0 d Fe1 Fe3+ 16 c 0.125 0.125 0.125 0.1875 0 d Nb1 Nb5+ 16 c 0.125 0.125 0.125 0.8125 0 d O1 O2- 48 f 0.19 0. 0. 1. 0 d O2 O2- 8 b 0.5 0.5 0.5 0.375 0 d O3 O2- 8 b 0.5 0.5 0.5 0.375 1 d F1 F1- 8 b 0.5 0.5 0.5 0.25 0 d H1 H1+ 32 e -1. -1. -1. 0.2 0 dum