data_global _chemical_name_mineral 'Whitlockite' loop_ _publ_author_name 'Schroeder L W' 'Dickens B' 'Brown W E' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 22 _journal_year 1977 _journal_page_first 253 _journal_page_last 262 _publ_section_title ; Crystallographic studies of the role of Mg as a stabilizing impurity in beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2 Sample: x = 0.11 Mg Note: changed sign of O3(y) to match bond distances ; _database_code_amcsd 0013351 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca10.115 Mg.385 P7 O28' _cell_length_a 10.401 _cell_length_b 10.401 _cell_length_c 37.316 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3496.036 _exptl_crystal_density_diffrn 3.077 _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 Ca1 -0.27490 -0.14230 0.16660 1.00000 Ca2 -0.38330 -0.17720 -0.03390 1.00000 Ca3 -0.27370 -0.14830 0.06040 1.00000 CaM4 0.00000 0.00000 -0.08040 0.30500 MgM4 0.00000 0.00000 -0.08040 0.19500 CaM5 0.00000 0.00000 -0.26530 0.81000 MgM5 0.00000 0.00000 -0.26530 0.19000 P1 0.00000 0.00000 0.00000 1.00000 P2 -0.31240 -0.13790 -0.13120 1.00000 P3 -0.34570 -0.15290 -0.23340 1.00000 O1 -0.26730 -0.08630 -0.09220 1.00000 O2 -0.23830 -0.22400 -0.14450 1.00000 O3 -0.27450 0.00380 -0.15250 1.00000 O4 -0.48170 -0.23940 -0.13560 1.00000 O5 -0.39970 -0.04680 -0.22110 1.00000 O6 -0.42270 -0.30380 -0.21460 1.00000 O7 -0.17870 -0.07860 -0.22510 1.00000 O8 -0.37480 -0.17850 -0.27360 1.00000 O9 0.00610 -0.13630 -0.01280 1.00000 O10 0.00000 0.00000 0.04070 1.00000 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 0.00840 0.00840 0.00930 -0.00120 -0.00010 0.00460 Ca2 0.00940 0.00760 0.00860 -0.00020 -0.00160 0.00370 Ca3 0.04070 0.01710 0.01340 -0.00760 -0.00980 0.02100 CaM4 0.01170 0.01170 0.01860 0.00000 0.00000 0.00590 MgM4 0.01170 0.01170 0.01860 0.00000 0.00000 0.00590 CaM5 0.01680 0.01680 0.01010 0.00000 0.00000 0.00840 MgM5 0.01680 0.01680 0.01010 0.00000 0.00000 0.00840 P1 0.00690 0.00690 0.01990 0.00000 0.00000 0.00350 P2 0.01040 0.01130 0.00880 0.00120 0.00150 0.00740 P3 0.00630 0.00700 0.00670 0.00030 -0.00040 0.00300 O1 0.04810 0.03780 0.00810 0.00110 0.00140 0.03190 O2 0.03680 0.03620 0.01500 0.00640 0.00800 0.03240 O3 0.01070 0.00940 0.00850 0.00080 0.00100 0.00300 O4 0.01380 0.00750 0.04150 0.00140 0.00190 0.00380 O5 0.01390 0.01840 0.01020 -0.00300 -0.00220 0.01200 O6 0.02070 0.01060 0.01370 0.00510 0.00320 0.00290 O7 0.00700 0.00970 0.02420 -0.00300 -0.00390 0.00420 O8 0.02550 0.02010 0.00690 -0.00090 -0.00060 0.01550 O9 0.01790 0.01040 0.05120 0.00000 0.01490 0.00830 O10 0.02860 0.02860 0.02000 0.00000 0.00000 0.01430