data_global _chemical_name_mineral 'Carbonate-hydroxylapatite' loop_ _publ_author_name 'Fleet M E' 'Liu X' 'King P L' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 1422 _journal_page_last 1432 _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 ; _database_code_amcsd 0003642 _chemical_formula_sum 'Ca5 P2.829 O13.686 C.26' _cell_length_a 9.4803 _cell_length_b 9.4803 _cell_length_c 6.8853 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 535.917 _exptl_crystal_density_diffrn 3.161 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_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