#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009362.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9009362 loop_ _publ_author_name 'Giuseppetti, G.' 'Tadini, P.' _publ_section_title ; The crystal structure of vigezzite, (Ca,Ce)(Nb,Ta,Ti)2O6, intermediate term of the aeschynite series Locality: Vigezzo Valley, Novara, Italy ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 301 _journal_page_last 308 _journal_volume 1990 _journal_year 1990 _chemical_formula_sum 'Ca0.75 Ce0.25 Nb0.95 O6 Ta0.63 Ti0.42' _chemical_name_mineral Vigezzite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 11.065 _cell_length_b 7.527 _cell_length_c 5.343 _cell_volume 444.998 _exptl_crystal_density_diffrn 5.723 _[local]_cod_chemical_formula_sum_orig '(Ca.75 Ce.25) (Nb.95 Ta.63 Ti.42) O6' _cod_database_code 9009362 _amcsd_database_code AMCSD#0011928 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,z -x,1/2+y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 CaA 0.01427 0.01091 0.01070 0.00000 -0.00030 0.00000 CeA 0.01427 0.01091 0.01070 0.00000 -0.00030 0.00000 NbB 0.00992 0.01493 0.01099 0.00084 -0.00060 0.00081 TaB 0.00992 0.01493 0.01099 0.00084 -0.00060 0.00081 TiB 0.00992 0.01493 0.01099 0.00084 -0.00060 0.00081 O1 0.01178 0.01665 0.01331 0.00042 0.00270 0.00020 O2 0.01303 0.01521 0.01056 0.00084 0.00180 0.00183 O3 0.01241 0.01320 0.01562 0.00000 0.00120 0.00000 O4 0.01178 0.01177 0.01605 0.00000 -0.00090 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv CaA 0.45650 0.25000 0.03910 0.75000 0.01191 CeA 0.45650 0.25000 0.03910 0.25000 0.01191 NbB 0.35870 0.50610 0.53820 0.47500 0.01203 TaB 0.35870 0.50610 0.53820 0.31500 0.01203 TiB 0.35870 0.50610 0.53820 0.21000 0.01203 O1 0.28750 0.43900 0.87220 1.00000 0.01381 O2 0.52510 0.45830 0.73000 1.00000 0.01292 O3 0.62230 0.25000 0.33450 1.00000 0.01355 O4 0.35450 0.25000 0.44850 1.00000 0.01330