data_global _chemical_name_mineral 'Fluorapatite' loop_ _publ_author_name 'Fleet M E' 'Liu X' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 1460 _journal_page_last 1469 _publ_section_title ; Accommodation of the carbonate ion in fluorapatite synthesized at high pressure Note: LM142 sample ; _database_code_amcsd 0004639 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca5 P2.883 O12.381 C.066 F.864' _cell_length_a 9.3659 _cell_length_b 9.3659 _cell_length_c 6.8901 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 523.426 _exptl_crystal_density_diffrn 3.204 _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 Cal 0.66667 0.33333 0.00101 1.00000 0.01110 Ca2 0.99237 0.24201 0.25000 1.00000 0.00950 P 0.36873 0.39794 0.25000 0.96100 0.00670 O1 0.48460 0.32620 0.25000 0.99200 0.01360 O2 0.46740 0.58800 0.25000 0.99100 0.01540 O3 0.25690 0.34140 0.07130 1.00000 0.01910 C 0.04600 0.06500 0.49200 0.01100 0.02500 O5 0.14400 0.22000 0.47200 0.01100 0.02500 O6 0.00500 0.00200 0.66200 0.01100 0.02500 O7 0.99000 0.97200 0.34300 0.01100 0.02500 O8 0.43500 0.53800 0.25000 0.03900 0.02500 O9 0.45600 0.33400 0.25000 0.03900 0.02500 F 0.00000 0.00000 0.25000 0.86400 0.01600 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 Cal 0.01330 0.01330 0.00690 0.00660 0.00000 0.00000 Ca2 0.00970 0.01050 0.00820 0.00490 0.00000 0.00000 P 0.00670 0.00710 0.00650 0.00360 0.00000 0.00000 O1 0.01510 0.01710 0.01400 0.01230 0.00000 0.00000 O2 0.01360 0.01020 0.02200 0.00570 0.00000 0.00000 O3 0.01650 0.02970 0.01440 0.01400 -0.00420 -0.00780 F 0.01000 0.01000 0.02800 0.00500 0.00000 0.00000