data_global _chemical_name_mineral 'Whiteite-(MnMnMg)' loop_ _publ_author_name 'Elliott P' 'Willis A C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 57 _journal_year 2019 _journal_page_first 215 _journal_page_last 223 _publ_section_title ; Whiteite-(MnMnMg), a new jahnsite-group mineral from Iron Monarch, South Australia: Description and crystal structure Note: Not all hydrogens were located ; _database_code_amcsd 0020863 _chemical_compound_source 'Iron Monarch quarry, Iron Knob, South Australia, Australia' _chemical_formula_sum 'Mn1.66 Ca.39 Na.03 K.01 Mg2.08 Al1.82 P4 O26 H16' _cell_length_a 15.0357 _cell_length_b 6.9408 _cell_length_c 9.9431 _cell_angle_alpha 90 _cell_angle_beta 110.827 _cell_angle_gamma 90 _cell_volume 969.857 _exptl_crystal_density_diffrn 2.615 _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 MnX 0.25000 0.96332 0.00000 0.57000 0.01930 CaX 0.25000 0.96332 0.00000 0.39000 0.01930 NaX 0.25000 0.96332 0.00000 0.03000 0.01930 KX 0.25000 0.96332 0.00000 0.01000 0.01930 Mn2+M1 0.25000 0.46379 0.00000 0.92000 0.01190 MgM1 0.25000 0.46379 0.00000 0.08000 0.01190 Mg1M2a 0.50000 0.00000 0.50000 1.00000 0.00610 Mg2M2b 0.25000 0.50254 0.50000 1.00000 0.00530 Al1M3a 0.00000 0.00000 0.00000 0.91000 0.00610 Mn3+1M3a 0.00000 0.00000 0.00000 0.09000 0.00610 Al2M3b 0.00000 0.50000 0.00000 0.91000 0.00530 Mn3+2M3b 0.00000 0.50000 0.00000 0.08000 0.00530 P1 0.17761 0.25464 0.18935 1.00000 0.01200 P2 0.08209 0.74881 0.80415 1.00000 0.01110 O1 0.26524 0.20620 0.14800 1.00000 0.02600 O2 0.20714 0.29490 0.34800 1.00000 0.02220 O3 0.10982 0.08320 0.15050 1.00000 0.02440 O4 0.13398 0.43270 0.09330 1.00000 0.01430 O5 0.18921 0.69440 0.85550 1.00000 0.01840 O6 0.04660 0.78300 0.64260 1.00000 0.01700 O7 0.08062 0.93230 0.89160 1.00000 0.01910 O8 0.02511 0.58590 0.83790 1.00000 0.01520 O-H9 0.02159 0.75010 0.08510 1.00000 0.01240 OW10 0.22716 0.72790 0.34410 1.00000 0.02490 OW11 0.44640 0.21780 0.34330 1.00000 0.03080 OW12 0.63093 0.99860 0.46940 1.00000 0.02600 OW13 0.39149 0.51510 0.51290 1.00000 0.02210 H10a 0.23400 0.72500 0.26300 1.00000 0.05000 H11a 0.39100 0.19800 0.27000 1.00000 0.05000 H11b 0.42200 0.31600 0.38400 1.00000 0.05000 H12a 0.64800 0.90500 0.43300 1.00000 0.05000 H12b 0.67500 0.05300 0.52800 1.00000 0.05000 H13a 0.41400 0.60100 0.47300 1.00000 0.05000 H13b 0.42300 0.47300 0.58100 1.00000 0.05000 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 MnX 0.01910 0.01140 0.02080 0.00000 -0.00130 0.00000 CaX 0.01910 0.01140 0.02080 0.00000 -0.00130 0.00000 NaX 0.01910 0.01140 0.02080 0.00000 -0.00130 0.00000 KX 0.01910 0.01140 0.02080 0.00000 -0.00130 0.00000 Mn2+M1 0.01340 0.01140 0.01280 0.00000 0.00690 0.00000 MgM1 0.01340 0.01140 0.01280 0.00000 0.00690 0.00000 Mg1M2a 0.00580 0.00470 0.00720 -0.00310 0.00150 -0.00030 Mg2M2b 0.00570 0.00580 0.00530 0.00000 0.00300 0.00000 Al1M3a 0.00670 0.00270 0.00960 0.00030 0.00370 0.00090 Mn3+1M3a 0.00670 0.00270 0.00960 0.00030 0.00370 0.00090 Al2M3b 0.00580 0.00250 0.00880 0.00040 0.00400 0.00080 Mn3+2M3b 0.00580 0.00250 0.00880 0.00040 0.00400 0.00080 P1 0.01280 0.01170 0.01180 -0.00050 0.00500 0.00030 P2 0.01130 0.01100 0.01170 0.00190 0.00500 0.00120 O1 0.01750 0.04000 0.02430 0.00920 0.01220 0.01070 O2 0.03570 0.01680 0.01320 -0.00280 0.00740 -0.00130 O3 0.02590 0.01020 0.02620 0.00230 -0.00430 -0.00290 O4 0.01400 0.01010 0.01870 0.00120 0.00550 -0.00080 O5 0.01300 0.02410 0.01770 0.00380 0.00480 0.00330 O6 0.01900 0.01770 0.01280 0.00430 0.00390 0.00210 O7 0.02850 0.01030 0.02450 -0.00020 0.01680 -0.00280 O8 0.02070 0.01000 0.01820 0.00030 0.01090 -0.00030 O-H9 0.01410 0.00800 0.01530 0.00010 0.00540 -0.00030 OW10 0.03430 0.02420 0.02150 0.00350 0.01630 0.00750 OW11 0.03950 0.01640 0.02260 -0.00080 -0.00590 -0.00340 OW12 0.02220 0.02220 0.03680 -0.01260 0.01430 -0.00550 OW13 0.01740 0.01790 0.03140 0.00500 0.00920 -0.00020