#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9009220.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_9009220 loop_ _publ_author_name 'Rossell, H. J.' _publ_section_title ; Zirconolite - a fluorite-related superstructure Locality: Synthetic Note polytype Zirconolite-2M ; _journal_name_full Nature _journal_page_first 282 _journal_page_last 283 _journal_volume 283 _journal_year 1980 _chemical_formula_sum 'Ca2 O14 Ti4 Zr2' _chemical_name_mineral Zirconolite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 100.533 _cell_angle_gamma 90 _cell_length_a 12.4458 _cell_length_b 7.2734 _cell_length_c 11.3942 _cell_volume 1014.060 _exptl_crystal_density_diffrn 4.442 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_11145' _[local]_cod_chemical_formula_sum_orig 'Ca2 Zr2 Ti4 O14' _cod_database_code 9009220 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,1/2+z 1/2+x,1/2-y,1/2+z -x,y,1/2-z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy CaM1 0.37180 0.12450 0.49520 1.00000 ZrM2 0.12250 0.12220 -0.02580 0.93000 TiM2 0.12250 0.12220 -0.02580 0.07000 TiM3 0.24980 0.12230 0.74650 1.00000 TiM4 0.50000 0.05500 0.25000 0.86000 ZrM4 0.50000 0.05500 0.25000 0.14000 TiM5 0.00000 0.12700 0.25000 1.00000 O1 0.31000 0.13300 0.27500 1.00000 O2 0.47000 0.14600 0.10200 1.00000 O3 0.19700 0.08300 0.57300 1.00000 O4 0.40300 0.17400 0.71900 1.00000 O5 0.70200 0.16900 0.59000 1.00000 O6 -0.00100 0.11100 0.41400 1.00000 O7 0.11900 0.05500 0.78800 1.00000