#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011092.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_9011092 loop_ _publ_author_name 'Sudarsanan, K.' 'Young, R. A.' _publ_section_title ; Significant precision in crystal structural details: Holly Springs hydroxyapatite Locality: Holly Springs, Cherokee County, Georgia, USA Sample: X-23-6 ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1534 _journal_page_last 1543 _journal_volume 25 _journal_year 1969 _chemical_formula_sum 'Ca5 H O13 P3' _chemical_name_mineral Hydroxylapatite _space_group_IT_number 176 _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 9.424 _cell_length_b 9.424 _cell_length_c 6.879 _cell_volume 529.086 _exptl_crystal_density_diffrn 3.153 _[local]_cod_chemical_formula_sum_orig 'Ca5 P3 O13 H' _cod_database_code 9011092 _amcsd_database_code AMCSD#0009283 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_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 CaI 0.01046 0.01046 0.00503 0.00523 0.00000 0.00000 CaII 0.00709 0.00709 0.00743 0.00337 0.00000 0.00000 P 0.00607 0.00574 0.00647 0.00337 0.00000 0.00000 OI 0.01249 0.00979 0.01319 0.00844 0.00000 0.00000 OII 0.00607 0.00945 0.02325 0.00337 0.00000 0.00000 OIII 0.03003 0.01451 0.01271 0.01485 -0.01081 -0.00739 Oh 0.00877 0.00877 0.02277 0.00439 0.00000 0.00000 H 0.04353 0.04353 0.02493 0.02177 0.00000 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy CaI 0.33333 0.66667 0.00140 1.00000 CaII 0.24650 0.99330 0.25000 1.00000 P 0.39850 0.36840 0.25000 1.00000 OI 0.32820 0.48460 0.25000 1.00000 OII 0.58710 0.46490 0.25000 1.00000 OIII 0.34340 0.25790 0.07040 1.00000 O-h 0.00000 0.00000 0.19600 0.50000 H 0.00000 0.00000 0.06080 0.50000