data_global _chemical_name_mineral 'Apatite-(CaCl)' loop_ _publ_author_name 'Luo Y' 'Hughes J M' 'Rakovan J' 'Pan Y' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 345 _journal_page_last 351 _publ_section_title ; Site preference of U and Th in Cl, F, and Sr apatites Note: UClAP ; _database_code_amcsd 0004843 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Ca4.967 U.033) P3 O12 Cl2' _cell_length_a 9.6233 _cell_length_b 9.6233 _cell_length_c 6.7784 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 543.633 _exptl_crystal_density_diffrn 3.438 _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 -0.00328 0.99400 0.01420 U1 0.66667 0.33333 -0.00328 0.00600 0.01420 Ca2 0.26006 0.00142 0.25000 0.99300 0.01480 U2 0.26006 0.00142 0.25000 0.00700 0.01480 P 0.40541 0.37322 0.25000 1.00000 0.00960 O1 0.34064 0.49039 0.25000 1.00000 0.01760 O2 0.59083 0.46428 0.25000 1.00000 0.01880 O3 0.35241 0.26521 0.06722 1.00000 0.02610 Cl 0.00000 0.00000 0.05959 1.00000 0.06810 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 0.01680 0.01680 0.00920 0.00840 0.00000 0.00000 U1 0.01680 0.01680 0.00920 0.00840 0.00000 0.00000 Ca2 0.01500 0.01720 0.01130 0.00720 0.00000 0.00000 U2 0.01500 0.01720 0.01130 0.00720 0.00000 0.00000 P 0.01070 0.00940 0.00960 0.00560 0.00000 0.00000 O1 0.02700 0.01860 0.01540 0.01750 0.00000 0.00000 O2 0.01160 0.01410 0.02930 0.00530 0.00000 0.00000 O3 0.04330 0.02250 0.02190 0.02350 -0.01880 -0.01230 Cl 0.02200 0.02200 0.16230 0.01100 0.00000 0.00000