data_global _chemical_name_mineral 'Apatite-(CaOH)' 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: xt372 ; _database_code_amcsd 0003638 _chemical_formula_sum 'Ca5 P2.928 O13.012 H1.44' _cell_length_a 9.4234 _cell_length_b 9.4234 _cell_length_c 6.8801 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 529.104 _exptl_crystal_density_diffrn 3.143 _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 0.00170 1.00000 0.01480 Ca2 0.99304 0.24700 0.25000 1.00000 0.01370 P 0.36880 0.39880 0.25000 0.97600 0.01010 O1 0.48450 0.32890 0.25000 1.00000 0.01500 O2 0.46490 0.58660 0.25000 1.00000 0.02000 O3 0.25800 0.34320 0.07140 0.98800 0.02400 O4 0.00000 0.00000 0.19500 0.50000 0.02300 H 0.00000 0.00000 0.05300 0.72000 0.02300 OB3 0.36000 0.43000 0.47000 0.01400 0.02500