#------------------------------------------------------------------------------ #$Date: 2014-04-29 09:53:50 +0300 (Tue, 29 Apr 2014) $ #$Revision: 112050 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/35/9003554.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_9003554 loop_ _publ_author_name 'Fleet M E' 'Liu X' 'King P L' _publ_section_title ;Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study of crystals synthesized at 2-4 GPa Sample: xt371 ; _journal_name_full 'American Mineralogist' _journal_page_first 1422 _journal_page_last 1432 _journal_volume 89 _journal_year 2004 _chemical_formula_sum 'C0.26 Ca5 O13.686 P2.829' _chemical_name_mineral Carbonate-hydroxylapatite _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 9.4803 _cell_length_b 9.4803 _cell_length_c 6.8853 _cell_volume 535.917 _exptl_crystal_pressure_history 'synthesized at 2-4 GPa' _[local]_cod_chemical_formula_sum_orig 'Ca5 P2.829 O13.686 C.26' _cod_database_code 9003554 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+y,-x,1/2-z x-y,x,1/2+z y,-x+y,-z -y,x-y,z x,y,1/2-z -x,-y,1/2+z x-y,x,-z -x+y,-x,z -y,x-y,1/2-z y,-x+y,1/2+z -x,-y,-z 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 Ca1 0.66667 0.33333 0.00210 1.00000 0.01790 Ca2 0.99093 0.24944 0.25000 1.00000 0.02220 P 0.37080 0.40140 0.25000 0.94300 0.01600 O1 0.48470 0.33130 0.25000 1.00000 0.01980 O2 0.46570 0.58560 0.25000 1.00000 0.03680 O3 0.26080 0.34590 0.07230 0.97100 0.04300 O4 0.00000 0.00000 0.25000 0.36000 0.02500 C 0.00000 0.00000 0.00000 0.26000 0.02500 OA11 0.02800 0.99800 0.66200 0.10500 0.02500 OA12 0.95300 0.12300 0.53600 0.04900 0.02500 OA2 0.91100 0.01500 0.46100 0.06200 0.02500 OB3 0.35900 0.43500 0.47200 0.03400 0.02500 _cod_duplicate_entry 9003550