data_global _chemical_name_mineral 'Hydroxylapatite' loop_ _publ_author_name 'Hughes J M' 'Cameron M' 'Crowley K D' _journal_name_full 'American Mineralogist' _journal_volume 74 _journal_year 1989 _journal_page_first 870 _journal_page_last 876 _publ_section_title ; Structural variations in natural F, OH, and Cl apatites ; _database_code_amcsd 0001257 _chemical_compound_source 'Holly Springs, Georgia, USA' _chemical_formula_sum 'Ca5 P3 O13 H' _cell_length_a 9.4166 _cell_length_b 9.4166 _cell_length_c 6.8745 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 527.910 _exptl_crystal_density_diffrn 3.160 _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 0.00144 1.00000 ? Ca2 -0.00657 0.24706 0.25000 1.00000 ? P 0.36860 0.39866 0.25000 1.00000 ? O1 0.48500 0.32890 0.25000 1.00000 ? O2 0.46490 0.58710 0.25000 1.00000 ? O3 0.25800 0.34350 0.07030 1.00000 ? O(H) 0.00000 0.00000 0.19790 0.50000 ? H 0.00000 0.00000 0.04000 0.50000 0.04179 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 0.01375 0.01375 0.00790 0.00687 0.00000 0.00000 Ca2 0.01038 0.01189 0.00998 0.00526 0.00000 0.00000 P 0.00751 0.00842 0.00814 0.00428 0.00000 0.00000 O1 0.01213 0.01482 0.01413 0.00910 0.00000 0.00000 O2 0.01179 0.01044 0.02514 0.00539 0.00000 0.00000 O3 0.01685 0.03234 0.01676 0.01701 -0.00710 -0.01164 O(H) 0.01011 0.01011 0.02873 0.00505 0.00000 0.00000