data_global _chemical_name_mineral 'Apatite-(CaF)' loop_ _publ_author_name 'McCubbin F M' 'Mason H E' 'Park H' 'Phillips B L' 'Parise J B' 'Nekvasil H' 'Lindsley D H' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 210 _journal_page_last 216 _publ_section_title ; Synthesis and characterization of low-OH- fluor-chlorapatite: a single-crystal XRD and NMR spectroscopic study ; _database_code_amcsd 0004515 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca5 Cl.4 P3 F.5 O12.1 H.1' _cell_length_a 9.441 _cell_length_b 9.441 _cell_length_c 6.835 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 527.600 _exptl_crystal_density_diffrn 3.215 _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 0.00159 1.00000 0.00377 Ca2 -0.00483 0.24902 0.25000 1.00000 0.00676 Cl 0.00000 0.00000 0.12600 0.20000 0.02900 P 0.36958 0.40062 0.25000 1.00000 0.00156 F 0.00000 0.00000 0.25000 0.50000 0.01900 O1 0.48600 0.33130 0.25000 1.00000 0.00440 O2 0.46540 0.58890 0.25000 1.00000 0.00760 O3 0.25930 0.34550 0.06950 1.00000 0.01120 O-H4 0.00000 0.00000 0.41000 0.05000 0.26000 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 0.00530 0.00530 0.00080 0.00263 0.00000 0.00000 Ca2 0.00250 0.01200 0.00210 0.00090 0.00000 0.00000 Cl 0.00220 0.00220 0.08100 0.00110 0.00000 0.00000 P 0.00240 0.00240 0.00080 0.00190 0.00000 0.00000 F 0.00700 0.00700 0.04200 0.00350 0.00000 0.00000 O1 0.00330 0.00680 0.00560 0.00440 0.00000 0.00000 O2 0.00690 0.00260 0.01320 0.00230 0.00000 0.00000 O3 0.00950 0.02290 0.00740 0.01280 -0.00590 -0.00930