#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000736.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_9000736 loop_ _publ_author_name 'Gatehouse, B. M.' 'Grey, I. E.' 'Kelly, P. R.' _publ_section_title ; The crystal structure of davidite ; _journal_name_full 'American Mineralogist' _journal_page_first 1010 _journal_page_last 1017 _journal_volume 64 _journal_year 1979 _chemical_formula_sum 'Ca0.2 Cr0.21 Fe6.152 La0.91 Mg0.24 O38 Sr0.09 Ti12.672 U0.33 Y0.3' _chemical_name_mineral Davidite-(La) _space_group_IT_number 148 _symmetry_space_group_name_Hall '-P 3*' _symmetry_space_group_name_H-M 'R -3 :R' _cell_angle_alpha 68.73 _cell_angle_beta 68.73 _cell_angle_gamma 68.73 _cell_length_a 9.190 _cell_length_b 9.190 _cell_length_c 9.190 _cell_volume 649.693 _exptl_crystal_density_diffrn 4.658 _[local]_cod_cif_authors_sg_H-M 'R -3' _[local]_cod_chemical_formula_sum_orig 'La.91 Ca.2 Sr.09 U.33 Y.3 Fe6.152 Mg.24 Ti12.672 Cr.21 O38' _cod_database_code 9000736 loop_ _symmetry_equiv_pos_as_xyz x,y,z -z,-x,-y y,z,x -x,-y,-z z,x,y -y,-z,-x 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 La(0) 0.00000 0.00000 0.00000 0.54000 0.01482 Ca(0) 0.00000 0.00000 0.00000 0.20000 0.01482 Sr(0) 0.00000 0.00000 0.00000 0.09000 0.01482 La(1) 0.50000 0.50000 0.50000 0.37000 0.00671 U(1) 0.50000 0.50000 0.50000 0.33000 0.00671 Y(1) 0.50000 0.50000 0.50000 0.30000 0.00671 Fe(2) 0.30900 0.30900 0.30900 0.79000 0.00595 Mg(2) 0.30900 0.30900 0.30900 0.12000 0.00595 Fe(3) 0.34740 0.12690 0.01840 0.76200 0.00646 Ti(3) 0.34740 0.12690 0.01840 0.11200 0.00646 Cr(3) 0.34740 0.12690 0.01840 0.03500 0.00646 Ti(4) 0.30860 0.72180 0.14480 1.00000 0.00431 Ti(5) 0.47490 0.07750 0.64440 1.00000 0.00380 O(1) 0.29990 0.63000 0.37650 1.00000 0.00684 O(2) 0.14860 0.23470 0.93910 1.00000 0.00621 O(3) 0.91920 0.45740 0.30250 1.00000 0.00545 O(4) 0.14460 0.51370 0.98970 1.00000 0.00697 O(5) 0.38910 0.48690 0.13450 1.00000 0.00659 O(6) 0.71310 0.24040 0.06880 1.00000 0.00608 O(7) 0.21340 0.21340 0.21340 1.00000 0.00747