data_global _chemical_name_mineral 'Jahnsite-(CaFeMg)' loop_ _publ_author_name 'Elliott P' _journal_name_full 'European Journal of Mineralogy' _journal_volume 28 _journal_year 2016 _journal_page_first 991 _journal_page_last 996 _publ_section_title ; Jahnsite-(CaFeMg), a new mineral from Tom's quarry, South Australia: description and crystal structure ; _database_code_amcsd 0020893 _chemical_compound_source 'Tom's quarry, South Australia, Australia' _chemical_formula_sum 'Ca.7 Na.17 Mn.59 Fe3.23 Mg1.33 Al.01 P4 O26 H18' _cell_length_a 14.975 _cell_length_b 7.1645 _cell_length_c 9.928 _cell_angle_alpha 90 _cell_angle_beta 110.65 _cell_angle_gamma 90 _cell_volume 996.725 _exptl_crystal_density_diffrn 2.783 _symmetry_space_group_name_H-M 'P 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,-z' '1/2+x,-y,z' '-x,-y,-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 CaX 0.25000 0.97840 0.00000 0.70000 0.02060 NaX 0.25000 0.97840 0.00000 0.17000 0.02060 Mn2+X 0.25000 0.97840 0.00000 0.16000 0.02060 Fe2+M1 0.25000 0.47860 0.00000 1.00000 0.01250 MgM2 0.50000 0.00000 0.50000 0.33000 0.01800 Mn2+M2 0.50000 0.00000 0.50000 0.43000 0.01800 Fe3+M2 0.50000 0.00000 0.50000 0.24000 0.01800 MgM2 0.25000 0.50360 0.50000 1.00000 0.00730 Fe3+M3 0.00000 0.00000 0.00000 0.99000 0.00870 AlM3 0.00000 0.00000 0.00000 0.01000 0.00870 Fe3+M3 0.00000 0.50000 0.00000 1.00000 0.00770 P1 0.18729 0.26550 0.18890 1.00000 0.00750 P2 0.08120 0.74700 0.79670 1.00000 0.00790 O1 0.28060 0.24370 0.15230 1.00000 0.03070 O2 0.20810 0.30190 0.34510 1.00000 0.02770 O3 0.12750 0.08870 0.14040 1.00000 0.03150 O4 0.14080 0.43390 0.08840 1.00000 0.02310 O5 0.18710 0.68870 0.85780 1.00000 0.03080 O6 0.05130 0.78320 0.63640 1.00000 0.02610 O7 0.07460 0.92690 0.87760 1.00000 0.02220 O8 0.01960 0.59140 0.82210 1.00000 0.02840 O-H 0.02680 0.74930 0.09620 1.00000 0.01660 Wat1 0.22310 0.72270 0.34670 1.00000 0.04020 Wat2 0.45420 0.20860 0.34750 1.00000 0.03920 Wat3 0.63010 0.99210 0.46540 1.00000 0.04000 Wat4 0.39360 0.51240 0.51700 1.00000 0.03450 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 CaX 0.02020 0.00840 0.02700 0.00000 0.00000 0.00000 NaX 0.02020 0.00840 0.02700 0.00000 0.00000 0.00000 Mn2+X 0.02020 0.00840 0.02700 0.00000 0.00000 0.00000 Fe2+M1 0.01080 0.01170 0.01770 0.00000 0.00840 0.00000 MgM2 0.02140 0.00720 0.01580 -0.00710 -0.00520 0.00120 Mn2+M2 0.02140 0.00720 0.01580 -0.00710 -0.00520 0.00120 Fe3+M2 0.02140 0.00720 0.01580 -0.00710 -0.00520 0.00120 MgM2 0.00670 0.00910 0.00600 0.00000 0.00200 0.00000 Fe3+M3 0.00830 0.00170 0.01690 0.00010 0.00550 0.00000 AlM3 0.00830 0.00170 0.01690 0.00010 0.00550 0.00000 Fe3+M3 0.00620 0.00440 0.01270 0.00320 0.00370 -0.00060 P1 0.00310 0.00600 0.01160 -0.00410 0.00030 0.00260 P2 0.00580 0.00680 0.01100 -0.00090 0.00280 0.00250 O1 0.01900 0.04100 0.03600 -0.00500 0.01400 0.00900 O2 0.03100 0.02800 0.02600 0.00000 0.01200 0.00000 O3 0.02200 0.00900 0.04700 -0.01000 -0.01000 0.00200 O4 0.01400 0.01900 0.03600 0.00200 0.00900 0.00700 O5 0.01200 0.04700 0.03000 0.00200 0.00300 0.00500 O6 0.03400 0.01900 0.02900 0.00800 0.01500 0.00100 O7 0.02800 0.01500 0.02900 -0.00800 0.01700 0.00200 O8 0.02900 0.02200 0.04200 -0.00400 0.02200 0.00300 O-H 0.01000 0.01200 0.02600 -0.00100 0.00450 0.00000 Wat1 0.05100 0.02800 0.04100 -0.00500 0.01500 0.00900 Wat2 0.05400 0.02200 0.02300 0.01100 -0.00800 -0.00700 Wat3 0.02400 0.04300 0.05500 -0.01100 0.01700 -0.01000 Wat4 0.03000 0.03200 0.04500 0.01000 0.01800 0.00200