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: Unheated, T = 293 K, hexagonal cell Note: CaIIB1(z) changed ; _database_code_amcsd 0014686 _chemical_compound_source 'Palermo Quarry' _chemical_formula_sum 'Ca9.083 (Mg.8 Fe.2) P7 O28' _cell_length_a 10.330 _cell_length_b 10.330 _cell_length_c 37.103 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3428.785 _exptl_crystal_density_diffrn 3.078 _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 0.28840 0.15410 0.67330 1.00000 0.02490 CaIIB1 0.25930 0.14550 0.56593 1.00000 0.00740 CaIIB2 0.38710 0.17940 0.76822 1.00000 0.00810 CaIIA 0.00000 0.00000 0.81190 0.08300 0.02600 Mg 0.00000 0.00000 0.00000 0.80000 0.01250 Fe 0.00000 0.00000 0.00000 0.20000 0.01250 PA1 0.00000 0.00000 0.73280 0.16700 0.00300 PA2 0.00000 0.00000 0.75420 0.83300 0.01020 PB1 0.31620 0.14230 0.86472 1.00000 0.00750 PB2 0.34970 0.15670 0.96786 1.00000 0.00650 OIB1 0.27220 0.09050 0.82560 1.00000 0.01500 OIIB1 0.24560 0.23160 0.87840 1.00000 0.01400 OIIB3 0.27340 0.00150 0.88690 1.00000 0.01000 OIIB5 0.48850 0.24190 0.86950 1.00000 0.00800 OIB2 0.40120 0.19520 0.00730 1.00000 0.01400 OIIB2 0.39930 0.04780 0.95440 1.00000 0.01200 OIIB4 0.41600 0.30360 0.94690 1.00000 0.01200 OIIB6 0.17800 0.07810 0.96390 1.00000 0.00800 OIA1 0.00000 0.00000 0.69140 0.17000 0.03000 OIA2 0.00000 0.00000 0.79760 0.83000 0.00900 OIIA1 -0.01690 0.13490 0.74320 0.17000 0.01300 OIIA2 -0.01740 0.13190 0.74280 0.83000 0.02500