data_global _chemical_name_mineral 'Whitlockite' loop_ _publ_author_name 'Gopal R' 'Calvo C' _journal_name_full 'Nature Physical Science' _journal_volume 237 _journal_year 1972 _journal_page_first 30 _journal_page_last 32 _publ_section_title ; Structural relationship of whitlockite and beta-Ca3(PO4)2 Sample: Heated ; _database_code_amcsd 0014685 _chemical_compound_source 'Palermo Quarry' _chemical_formula_sum 'Ca9.267 (Fe.2 Mg.8) P7 O28' _cell_length_a 10.324 _cell_length_b 10.324 _cell_length_c 37.103 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3424.804 _exptl_crystal_density_diffrn 3.104 _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 CaIB 0.27510 0.14770 0.67461 1.00000 0.01270 CaIIB1 0.27520 0.14370 0.56771 1.00000 0.00610 CaIIB2 0.38040 0.17570 0.76879 1.00000 0.00750 CaIIA 0.00000 0.00000 0.81190 0.26700 0.01300 Fe 0.00000 0.00000 0.00000 0.20000 0.02400 Mg 0.00000 0.00000 0.00000 0.80000 0.02400 PA 0.00000 0.00000 0.73280 1.00000 0.00900 PB1 0.31420 0.14000 0.86505 1.00000 0.00640 PB2 0.34320 0.15260 0.96910 1.00000 0.00580 OIB1 0.26650 0.08600 0.82650 1.00000 0.01300 OIIB1 0.24790 0.23250 0.87960 1.00000 0.01300 OIIB3 0.27730 0.01160 0.88800 1.00000 0.00600 OIIB5 0.48770 0.24120 0.86780 1.00000 0.01000 OIB2 0.37820 0.18320 0.00910 1.00000 0.01000 OIIB2 0.39620 0.04440 0.95640 1.00000 0.00900 OIIB4 0.41800 0.30180 0.94880 1.00000 0.01400 OIIB6 0.17260 0.07620 0.96250 1.00000 0.00900 OIA 0.00000 0.00000 0.69120 1.00000 0.01000 OIIA -0.00820 0.13670 0.74630 1.00000 0.01700