data_global _chemical_name_mineral 'Whitlockite' loop_ _publ_author_name 'Tait K T' 'Barkley M C' 'Thompson R M' 'Origlieri M J' 'Evans S H' 'Prewitt C T' 'Yang H' _journal_name_full 'The Canadian Mineralogist' _journal_volume 49 _journal_year 2011 _journal_page_first 1065 _journal_page_last 1078 _publ_section_title ; Bobdownsite, a new mineral species from Big Fish River, Yukon, Canada, and its structural relationship with whitlockite-type compounds ; _database_code_amcsd 0018920 _chemical_compound_source 'Palermo #1 quarry, New Hampshire, USA' _chemical_formula_sum 'Ca9 Mg.62 Fe.35 Mn.02 Al.02 P7 O28 H' _cell_length_a 10.3590 _cell_length_b 10.3590 _cell_length_c 37.0857 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3446.456 _exptl_crystal_density_diffrn 3.072 _symmetry_space_group_name_H-M 'R 3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+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 0.29278 0.15662 0.67220 1.00000 0.02062 Ca2 0.28035 0.14623 0.56520 1.00000 0.00930 Ca3 0.38769 0.18008 0.76765 1.00000 0.00975 Mg 0.00000 0.00000 -0.00028 0.62000 0.00842 Fe 0.00000 0.00000 -0.00028 0.35000 0.00842 Mn 0.00000 0.00000 -0.00028 0.02000 0.00842 Al 0.00000 0.00000 -0.00028 0.02000 0.00842 P1A 0.00000 0.00000 0.75326 0.85000 0.01108 P1B 0.00000 0.00000 0.73176 0.15000 0.00001 P2 0.31690 0.14343 0.86428 1.00000 0.00802 P3 0.35083 0.15788 0.96718 1.00000 0.00818 O1 0.27579 0.09357 0.82513 1.00000 0.01713 O2 0.24620 0.23279 0.87771 1.00000 0.01379 O3 0.27237 0.00161 0.88627 1.00000 0.01107 O4 0.48768 0.24153 0.86884 1.00000 0.01190 O5 0.40292 0.19613 0.00664 1.00000 0.01408 O6 0.39991 0.04894 0.95358 1.00000 0.01285 O7 0.41667 0.30451 0.94644 1.00000 0.01458 O8 0.17933 0.07942 0.96326 1.00000 0.01118 O-H9 0.00000 0.00000 0.79758 0.85000 0.03592 O-H9B 0.00000 0.00000 0.68932 0.15000 0.02042 O10 -0.01931 0.12946 0.74202 1.00000 0.01738 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 0.03638 0.01881 0.01595 0.02075 -0.01259 -0.00863 Ca2 0.01040 0.00952 0.00875 0.00556 -0.00041 -0.00112 Ca3 0.01074 0.00889 0.00949 0.00482 -0.00238 -0.00091 Mg 0.00824 0.00824 0.00880 0.00412 0.00000 0.00000 Fe 0.00824 0.00824 0.00880 0.00412 0.00000 0.00000 Mn 0.00824 0.00824 0.00880 0.00412 0.00000 0.00000 Al 0.00824 0.00824 0.00880 0.00412 0.00000 0.00000 P1A 0.00742 0.00742 0.01842 0.00371 0.00000 0.00000 P1B 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 P2 0.00854 0.00890 0.00737 0.00493 0.00116 0.00122 P3 0.00864 0.00901 0.00704 0.00453 0.00001 0.00041 O1 0.02506 0.02073 0.00765 0.01299 0.00020 -0.00054 O2 0.01576 0.01741 0.01485 0.01328 0.00271 0.00169 O3 0.01098 0.00806 0.01155 0.00280 0.00214 0.00168 O4 0.00960 0.00745 0.01702 0.00306 0.00308 0.00117 O5 0.02107 0.01642 0.00747 0.01140 -0.00222 -0.00219 O6 0.01482 0.01564 0.01260 0.01099 -0.00076 -0.00297 O7 0.01473 0.01139 0.01331 0.00330 0.00211 0.00459 O8 0.00748 0.00978 0.01400 0.00260 0.00045 -0.00039 O-H9 0.03017 0.03017 0.04742 0.01508 0.00000 0.00000 O-H9B 0.01484 0.01484 0.03158 0.00742 0.00000 0.00000 O10 0.01831 0.00950 0.02690 0.00887 0.00857 0.00398