#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1011000.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_1011000 _chemical_name_systematic ; Sodium calcium niobium titanium oxide (.8/.2/.8/.2/3) ; _chemical_name_mineral 'Loparite (Ce)' _chemical_compound_source 'from Umptek, Kola Peninsula' _chemical_formula_structural 'Na.5 Ce.3 Ca.2 Ti.8 Nb.2 O3' _chemical_formula_sum 'Ca0.2 Ce0.3 Na0.5 Nb0.2 O3 Ti0.8' _[local]_cod_chemical_formula_sum_orig 'Ca.2 Ce.3 Na.5 Nb.2 O3 Ti.8' _publ_section_title ; Die Kristallstrukturen von Loparit und Pyrochlor ; loop_ _publ_author_name 'Gaertner, H R von' _journal_name_full ; Neues Jahrbuch fuer Mineralogie, Geologie und Palaeontologie. Beilagen, Abt. A (1925-1942) ; _journal_coden_ASTM NJMABV _journal_volume 61 _journal_year 1930 _journal_page_first 1 _journal_page_last 30 _cell_length_a 3.854(18) _cell_length_b 3.854(18) _cell_length_c 3.854(18) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 57.2 _cell_formula_units_Z 1 _exptl_crystal_density_meas 5 _symmetry_space_group_name_H-M 'P m -3 m' _symmetry_Int_Tables_number 221 _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,-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' loop_ _atom_type_symbol _atom_type_oxidation_number Na1+ 1.000 Ce3+ 3.000 Ca2+ 2.000 Ti4+ 4.000 Nb5+ 5.000 O2- -2.000 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+ 1 a 0. 0. 0. 0.5 0 d Ce1 Ce3+ 1 a 0. 0. 0. 0.3 0 d Ca1 Ca2+ 1 a 0. 0. 0. 0.2 0 d Ti1 Ti4+ 1 b 0.5 0.5 0.5 0.8 0 d Nb1 Nb5+ 1 b 0.5 0.5 0.5 0.2 0 d O1 O2- 3 c 0.5 0.5 0. 1. 0 d _cod_database_code 1011000