#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001232.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_9001232 loop_ _publ_author_name 'Hughes J M' 'Cameron M' 'Crowley K D' _publ_section_title ; Structural variations in natural F, OH, and Cl apatites Locality: Durango Mexico ; _journal_name_full 'American Mineralogist' _journal_page_first 870 _journal_page_last 876 _journal_volume 74 _journal_year 1989 _chemical_formula_sum 'Ca5 F O12 P3' _chemical_name_mineral Fluorapatite _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 9.3973 _cell_length_b 9.3973 _cell_length_c 6.8782 _cell_volume 526.031 _[local]_cod_chemical_formula_sum_orig 'Ca5 P3 O12 F' _cod_database_code 9001232 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 Ca1 0.01322 0.01322 0.00791 0.00661 0.00000 0.00000 Ca2 0.00859 0.01211 0.00815 0.00502 0.00000 0.00000 P 0.00698 0.00775 0.00767 0.00419 0.00000 0.00000 O1 0.01241 0.01476 0.01318 0.00889 0.00000 0.00000 O2 0.01275 0.01007 0.02109 0.00470 0.00000 0.00000 O3 0.01443 0.02584 0.01318 0.01275 -0.00454 -0.00737 F 0.00973 0.00973 0.00527 0.00487 0.00000 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.66667 0.33333 0.00100 Ca2 -0.00712 0.24227 0.25000 P 0.36895 0.39850 0.25000 O1 0.48490 0.32730 0.25000 O2 0.46670 0.58750 0.25000 O3 0.25750 0.34210 0.07050 F 0.00000 0.00000 0.25000