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 = 0.29 Mg ; _database_code_amcsd 0013352 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca9.5 Mg P7 O28' _cell_length_a 10.337 _cell_length_b 10.337 _cell_length_c 37.068 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3430.195 _exptl_crystal_density_diffrn 3.107 _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 -0.27300 -0.14200 0.16650 1.00000 Ca2 -0.38400 -0.17690 -0.03480 1.00000 Ca3 -0.27380 -0.14800 0.05950 1.00000 CaM4 0.00000 0.00000 -0.07800 0.50000 MgM5 0.00000 0.00000 -0.26520 1.00000 P1 0.00000 0.00000 0.00000 1.00000 P2 -0.31330 -0.13890 -0.13100 1.00000 P3 -0.34390 -0.15140 -0.23470 1.00000 O1 -0.26060 -0.08200 -0.09240 1.00000 O2 -0.24300 -0.22870 -0.14500 1.00000 O3 -0.27660 -0.00020 -0.15370 1.00000 O4 -0.48570 -0.24040 -0.13330 1.00000 O5 -0.39640 -0.04340 -0.22220 1.00000 O6 -0.42000 -0.30040 -0.21450 1.00000 O7 -0.17410 -0.07670 -0.22790 1.00000 O8 -0.37890 -0.18210 -0.27480 1.00000 O9 0.00470 -0.13780 -0.01350 1.00000 O10 0.00000 0.00000 0.04140 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 0.00750 0.00760 0.00700 -0.00110 -0.00030 0.00410 Ca2 0.00870 0.00660 0.00750 -0.00050 -0.00240 0.00340 Ca3 0.03070 0.01490 0.01400 -0.00790 -0.01030 0.01740 CaM4 0.01270 0.01270 0.01340 0.00000 0.00000 0.00640 MgM5 0.00420 0.00420 0.00440 0.00000 0.00000 0.00210 P1 0.00560 0.00560 0.01200 0.00000 0.00000 0.00280 P2 0.00730 0.00750 0.00590 0.00080 0.00090 0.00460 P3 0.00480 0.00590 0.00550 0.00020 0.00010 0.00240 O1 0.02890 0.02150 0.00690 -0.00080 -0.00170 0.01620 O2 0.02060 0.02010 0.01370 0.00360 0.00580 0.01690 O3 0.00810 0.00710 0.00750 0.00170 0.00040 0.00250 O4 0.00890 0.00740 0.01500 0.00150 0.00450 0.00340 O5 0.01070 0.01530 0.01000 -0.00340 -0.00190 0.00950 O6 0.01270 0.00900 0.01140 0.00410 0.00200 0.00130 O7 0.00480 0.00840 0.00850 -0.00030 -0.00020 0.00330 O8 0.01120 0.01170 0.00580 -0.00120 -0.00150 0.00560 O9 0.01450 0.00820 0.03710 -0.00030 0.01020 0.00680 O10 0.01310 0.01310 0.01410 0.00000 0.00000 0.00660