data_global _chemical_name_mineral 'Whitlockite' loop_ _publ_author_name 'Hughes J M' 'Jolliff B L' 'Rakovan J' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 1300 _journal_page_last 1305 _publ_section_title ; The crystal chemistry of whitlockite and merrillite and the dehydrogenation of whitlockite to merrillite ; _database_code_amcsd 0004623 _chemical_compound_source 'Tip Top Pegmatite, Custer County, South Dakota' _chemical_formula_sum 'Ca9.061 (Mg.986 Fe.014) P7 O28 H.89' _cell_length_a 10.3477 _cell_length_b 10.3477 _cell_length_c 37.077 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3438.135 _exptl_crystal_density_diffrn 3.053 _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 CaIIB1 0.28086 0.14684 0.56524 1.00000 0.01064 CaIIB2 0.38857 0.18041 0.76783 1.00000 0.01180 CaIB 0.29316 0.15677 0.67249 1.00000 0.02103 CaIIA* 0.00000 0.00000 0.80400 0.06100 0.16000 Mg 0.00000 0.00000 0.00000 0.98600 0.00920 Fe 0.00000 0.00000 0.00000 0.01400 0.00920 PB1 0.31789 0.14369 0.86415 1.00000 0.00928 PB2 0.35105 0.15782 0.96743 1.00000 0.00905 OIB1 0.27590 0.09227 0.82502 1.00000 0.01760 OIIB1 0.24752 0.23409 0.87751 1.00000 0.01530 OIIB3 0.27268 0.00219 0.88649 1.00000 0.01190 OIIB5 0.48953 0.24215 0.86839 1.00000 0.01270 OIIB2 0.39930 0.04767 0.95395 1.00000 0.01410 OIIB4 0.41485 0.30319 0.94625 1.00000 0.01580 OIIB6 0.17944 0.07920 0.96426 1.00000 0.01100 OIB2 0.40594 0.19802 0.00678 1.00000 0.01450 O-HIA 0.00000 0.00000 0.79603 0.89000 0.02810 PA 0.00000 0.00000 0.75338 0.96100 0.01370 OIIA -0.02540 0.12660 0.73940 0.66000 0.01150 PA* 0.00000 0.00000 0.73060 0.03900 ? OIA* 0.00000 0.00000 0.69000 0.11000 0.03500 OIIA* -0.01110 0.13500 0.74630 0.34000 0.01380