#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007525.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_9007525 loop_ _publ_author_name 'Galli, E.' 'Alberti, A.' _publ_section_title ; The crystal structure of rinkite Locality: Kangerdluarsuk, Greenland ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1277 _journal_page_last 1284 _journal_volume 27 _journal_year 1971 _chemical_formula_sum 'Al0.089 Ca3.368 Ce1.048 F3 Fe0.212 K0.064 Na2.178 Nb0.327 O15 Si4 Ti0.515 Zr0.069' _chemical_name_mineral Rinkite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 101.38 _cell_angle_gamma 90 _cell_length_a 7.437 _cell_length_b 5.664 _cell_length_c 18.8430 _cell_volume 778.122 _exptl_crystal_density_diffrn 3.497 _[local]_cod_chemical_formula_sum_orig '(Ti.515 Nb.327 Al.089 Zr.069) Na2.178 Ca3.368 K.064 Ce1.048 Fe.212 Si4 O15 F3' _cod_database_code 9007525 _amcsd_database_code AMCSD#0009320 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,1/2+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 Ti 0.00727 0.04648 0.02247 -0.00481 0.00409 -0.02120 Nb 0.00727 0.04648 0.02247 -0.00481 0.00409 -0.02120 Al 0.00727 0.04648 0.02247 -0.00481 0.00409 -0.02120 Zr 0.00727 0.04648 0.02247 -0.00481 0.00409 -0.02120 Na 0.02666 0.02633 0.00691 0.00042 0.00068 -0.00318 Ca 0.02666 0.02633 0.00691 0.00042 0.00068 -0.00318 K1 0.02666 0.02633 0.00691 0.00042 0.00068 -0.00318 Na2 0.02316 0.01576 0.03630 0.00126 0.00682 0.00848 Ca2 0.02316 0.01576 0.03630 0.00126 0.00682 0.00848 K2 0.02316 0.01576 0.03630 0.00126 0.00682 0.00848 Ca3 0.01023 0.01837 0.01729 0.00000 0.00205 0.00212 Ce3 0.01023 0.01837 0.01729 0.00000 0.00205 0.00212 Fe3 0.01023 0.01837 0.01729 0.00000 0.00205 0.00212 Ca4 0.01454 0.03088 0.01902 0.00063 0.00341 0.00159 Ce4 0.01454 0.03088 0.01902 0.00063 0.00341 0.00159 Fe4 0.01454 0.03088 0.01902 0.00063 0.00341 0.00159 Si1 0.01050 0.02145 0.01037 -0.00063 0.00068 -0.00053 Si2 0.01104 0.01772 0.01037 -0.00146 0.00205 0.00053 O1 0.02504 0.01983 0.01902 -0.00397 -0.00546 0.00053 O2 0.02370 0.04697 0.01383 0.00314 0.00478 0.00477 O3 0.02316 0.02600 0.03630 0.00105 0.01023 -0.00795 O4 0.02397 0.02032 0.03803 -0.00335 0.00887 -0.01166 O5 0.02343 0.02259 0.01902 0.00293 0.00478 0.00159 O6 0.02343 0.01885 0.02074 0.00126 0.00205 0.00265 O7 0.01885 0.05266 0.02593 0.00042 0.00478 -0.00742 O8 0.03097 0.04811 0.02420 -0.00858 0.00409 0.00000 F8 0.03097 0.04811 0.02420 0.00858 0.00409 0.00000 O9 0.04201 0.02519 0.02420 0.00356 0.00546 0.00159 F9 0.04201 0.02519 0.02420 0.00356 0.00546 0.00159 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti 0.00000 0.00000 0.00000 0.51500 Nb 0.00000 0.00000 0.00000 0.32700 Al 0.00000 0.00000 0.00000 0.08900 Zr 0.00000 0.00000 0.00000 0.06900 Na 0.50000 0.00000 0.00000 0.66000 Ca 0.50000 0.00000 0.00000 0.19000 K1 0.50000 0.00000 0.00000 0.02000 Na2 0.75000 0.50120 0.00040 0.75900 Ca2 0.75000 0.50120 0.00040 0.21900 K2 0.75000 0.50120 0.00040 0.02200 Ca3 0.09380 0.66050 0.19180 0.68500 Ce3 0.09380 0.66050 0.19180 0.26200 Fe3 0.09380 0.66050 0.19180 0.05300 Ca4 0.59690 0.66300 0.19020 0.68500 Ce4 0.59690 0.66300 0.19020 0.26200 Fe4 0.59690 0.66300 0.19020 0.05300 Si1 0.35150 0.15410 0.14030 1.00000 Si2 0.78310 0.15300 0.13790 1.00000 O1 0.21720 0.14880 0.06090 1.00000 O2 0.83060 0.14100 0.05780 1.00000 O3 0.33790 0.39710 0.18490 1.00000 O4 0.84360 0.39490 0.17970 1.00000 O5 0.33550 0.93110 0.19180 1.00000 O6 0.85590 0.93650 0.19030 1.00000 O7 0.55810 0.14130 0.12060 1.00000 O8 0.03080 0.70520 0.06170 0.25000 F8 0.03080 0.70520 0.06170 0.75000 O9 0.53030 0.65460 0.06420 0.25000 F9 0.53030 0.65460 0.06420 0.75000