data_global _chemical_name_mineral 'Fluorapatite' loop_ _publ_author_name 'Hughes J M' 'Ertl A' 'Bernhardt H J' 'Rossman G R' 'Rakovan J F' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 629 _journal_page_last 632 _publ_section_title ; Mn-rich fluorapatite from Autria: Crystal structure, chemical analysis, and spectroscopic investigations ; _database_code_amcsd 0003527 _chemical_formula_sum '(Ca4.32 Mn.68) P3 O12 F' _cell_length_a 9.3429 _cell_length_b 9.3429 _cell_length_c 6.8110 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 514.879 _exptl_crystal_density_diffrn 3.318 _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 0.33333 0.66667 -0.00256 0.72000 0.01310 Mn1 0.33333 0.66667 -0.00256 0.28000 0.01310 Ca2 0.75861 0.75194 0.25000 0.96000 0.01240 Mn2 0.75861 0.75194 0.25000 0.04000 0.01240 P 0.60081 0.97137 0.25000 1.00000 0.00950 O1 0.66900 0.15855 0.25000 1.00000 0.01590 O2 0.41110 0.87670 0.25000 1.00000 0.02880 O3 0.65910 0.91763 0.07010 1.00000 0.02740 F 0.00000 0.00000 0.25000 1.00000 0.03050 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 0.01370 0.01370 0.01180 0.00683 0.00000 0.00000 Mn1 0.01370 0.01370 0.01180 0.00683 0.00000 0.00000 Ca2 0.01390 0.01240 0.01150 0.00690 0.00000 0.00000 Mn2 0.01390 0.01240 0.01150 0.00690 0.00000 0.00000 P 0.00910 0.00790 0.01170 0.00430 0.00000 0.00000 O1 0.02020 0.00860 0.01900 0.00740 0.00000 0.00000 O2 0.00960 0.01380 0.06200 0.00480 0.00000 0.00000 O3 0.05370 0.02460 0.01560 0.02840 0.01420 0.00660 F 0.01760 0.01760 0.05600 0.00880 0.00000 0.00000