data_global _chemical_name_mineral 'Whitlockite' loop_ _publ_author_name 'Gopal R' 'Calvo C' 'Ito J' 'Sabine W K' _journal_name_full 'Canadian Journal of Chemistry' _journal_volume 52 _journal_year 1974 _journal_page_first 1155 _journal_page_last 1164 _publ_section_title ; Crystal structure of synthetic Mg-whitlockite, Ca18Mg2H2(PO4)14 ; _database_code_amcsd 0012160 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca9 Mg P7 (O28 H)' _cell_length_a 10.350 _cell_length_b 10.350 _cell_length_c 37.085 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3440.405 _exptl_crystal_density_diffrn 3.043 _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 CaIB 0.29510 0.15800 0.67200 CaIIB1 0.28100 0.14680 0.56480 CaIIB2 0.38800 0.18000 0.76760 Mg 0.00000 0.00000 0.00000 PA 0.00000 0.00000 0.75310 PB1 0.31800 0.14330 0.86410 PB2 0.35110 0.15780 0.96740 O-HIA 0.00000 0.00000 0.79570 OIIA -0.02190 0.12900 0.74070 OIB1 0.27580 0.09100 0.82500 OIIB1 0.24770 0.23340 0.87730 OIIB3 0.27360 0.00250 0.88660 OIIB5 0.48920 0.24210 0.86850 OIB2 0.40630 0.19800 0.00650 OIIB2 0.39940 0.04770 0.95390 OIIB4 0.41510 0.30370 0.94600 OIIB6 0.17810 0.07820 0.96430 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 CaIB 0.02510 0.01470 0.01410 0.01450 -0.00980 -0.00700 CaIIB1 0.00890 0.00840 0.00780 0.00440 -0.00100 -0.00130 CaIIB2 0.00910 0.00790 0.00810 0.00400 -0.00180 0.00020 Mg 0.00680 0.00680 0.00800 0.00340 0.00000 0.00000 PA 0.00790 0.00790 0.01130 0.00395 0.00000 0.00000 PB1 0.00700 0.00620 0.00610 0.00320 0.00030 0.00000 PB2 0.00560 0.00550 0.00550 0.00190 0.00060 0.00110 O-HIA 0.03100 0.03100 0.00800 0.01550 0.00000 0.00000 OIIA 0.01700 0.00900 0.01800 0.00900 0.00700 0.00500 OIB1 0.01700 0.01600 0.00600 0.00900 0.00100 -0.00100 OIIB1 0.01200 0.01100 0.01100 0.00900 0.00000 -0.00100 OIIB3 0.01100 0.00800 0.00800 0.00400 0.00000 0.00100 OIIB5 0.00500 0.01000 0.01400 0.00500 0.00400 0.00200 OIB2 0.01200 0.01100 0.00600 0.00500 -0.00200 -0.00100 OIIB2 0.00700 0.01400 0.00900 0.00700 0.00000 0.00000 OIIB4 0.01300 0.01000 0.01100 0.00300 0.00000 0.00200 OIIB6 0.01000 0.01200 0.00800 0.00800 0.00000 -0.00100