data_global _chemical_name_mineral 'Wildenauerite' loop_ _publ_author_name 'Grey I E' 'Kampf A R' 'Keck E' 'MacRae C M' 'Cashion J D' 'Gozukara Y' _journal_name_full 'European Journal of Mineralogy' _journal_volume 30 _journal_year 2018 _journal_page_first 621 _journal_page_last 634 _publ_section_title ; Crystal chemistry of schoonerite-group minerals Note: sample ICG-14, T = 100 K ; _database_code_amcsd 0020892 _chemical_compound_source 'Hagendorf Sud, Bavaria, Germany' _chemical_formula_sum 'Zn1.166 Fe2.44 Mn1.2 Mg.06 P3 O23 H18' _cell_length_a 11.0440 _cell_length_b 25.4310 _cell_length_c 6.4120 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1800.874 _exptl_crystal_density_diffrn 2.799 _symmetry_space_group_name_H-M 'P m a b' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' 'x,1/2+y,-z' '-x,1/2-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 Zn1a 0.25000 0.10328 0.84992 0.68000 0.01812 Fe1a 0.25000 0.10328 0.84992 0.16000 0.01812 Zn1b 0.25000 0.06344 0.88350 0.10200 0.02670 Fe1b 0.25000 0.06344 0.88350 0.06000 0.02670 Mn 0.25000 0.41597 0.22762 0.42000 0.01667 Fe 0.25000 0.41597 0.22762 0.50000 0.01667 Mg 0.25000 0.41597 0.22762 0.06000 0.01667 Zn 0.25000 0.41597 0.22762 0.05500 0.01667 Fe1 0.00000 0.25000 0.08912 0.50000 0.01392 Mn1 0.00000 0.25000 0.08912 0.38000 0.01392 Zn1 0.00000 0.25000 0.08912 0.09800 0.01392 Fe2 0.00000 0.25000 0.57272 0.22000 0.01436 Mn2 0.00000 0.25000 0.57272 0.40000 0.01436 Zn2 0.00000 0.25000 0.57272 0.23100 0.01436 Fe3 0.25000 0.18817 0.32529 1.00000 0.01070 P1 0.03090 0.11903 0.14193 1.00000 0.01151 O1 0.02395 0.32950 0.05614 1.00000 0.01730 O2 0.06765 0.41675 0.23048 1.00000 0.01780 O3 0.09233 0.08950 0.96144 1.00000 0.01920 O4 0.12163 0.13121 0.31931 1.00000 0.01490 P2 0.25000 0.21681 0.82660 1.00000 0.01023 O5 0.25000 0.18012 0.01730 1.00000 0.01490 O6 0.25000 0.17923 0.63720 1.00000 0.01800 O7 0.13321 0.24990 0.82830 1.00000 0.02110 O-h 0.12248 0.24229 0.32645 1.00000 0.02240 Ow1 0.02710 0.33226 0.61610 1.00000 0.02200 Ow2 0.25000 0.34551 0.42330 1.00000 0.02160 Ow3 0.25000 0.36505 0.95860 1.00000 0.02100 Ow4 0.25000 0.46111 0.50900 1.00000 0.02150 Ow5 0.25000 0.48719 0.04730 1.00000 0.02440 Ow6 0.25000 0.06433 0.58870 1.00000 0.04420 Ow7 0.05842 0.48205 0.76330 1.00000 0.02380 H1a -0.02800 0.35070 0.55800 1.00000 0.04100 H1b 0.02700 0.33770 0.74700 1.00000 0.04100 H2 0.31300 0.34700 0.49970 1.00000 0.04100 H3 0.31260 0.34630 0.97600 1.00000 0.04100 H4 0.31320 0.46770 0.58100 1.00000 0.04100 H5 0.31300 0.49230 -0.02700 1.00000 0.04100 H6 0.31240 0.04780 0.62700 1.00000 0.04100 H7a 0.00210 0.45880 0.76100 1.00000 0.04100 H7b 0.02700 0.51270 0.75000 1.00000 0.04100 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 Zn1a 0.01260 0.01980 0.02195 0.00000 0.00000 -0.01020 Fe1a 0.01260 0.01980 0.02195 0.00000 0.00000 -0.01020 Zn1b 0.01860 0.04180 0.01980 0.00000 0.00000 0.00450 Fe1b 0.01860 0.04180 0.01980 0.00000 0.00000 0.00450 Mn 0.01250 0.02014 0.01737 0.00000 0.00000 -0.00373 Fe 0.01250 0.02014 0.01737 0.00000 0.00000 -0.00373 Mg 0.01250 0.02014 0.01737 0.00000 0.00000 -0.00373 Zn 0.01250 0.02014 0.01737 0.00000 0.00000 -0.00373 Fe1 0.01410 0.01055 0.01709 -0.00072 0.00000 0.00000 Mn1 0.01410 0.01055 0.01709 -0.00072 0.00000 0.00000 Zn1 0.01410 0.01055 0.01709 -0.00072 0.00000 0.00000 Fe2 0.01350 0.01462 0.01495 0.00029 0.00000 0.00000 Mn2 0.01350 0.01462 0.01495 0.00029 0.00000 0.00000 Zn2 0.01350 0.01462 0.01495 0.00029 0.00000 0.00000 Fe3 0.01500 0.01071 0.00638 0.00000 0.00000 -0.00008 P1 0.01190 0.01254 0.01007 -0.00054 -0.00057 0.00066 O1 0.01480 0.01450 0.02260 0.00100 0.00260 -0.00520 O2 0.01860 0.01660 0.01820 -0.00450 0.00080 -0.00210 O3 0.02250 0.01750 0.01750 -0.00280 0.00290 -0.00860 O4 0.01230 0.02080 0.01150 -0.00410 -0.00360 -0.00020 P2 0.01090 0.01030 0.00940 0.00000 0.00000 0.00042 O5 0.01650 0.01960 0.00860 0.00000 0.00000 0.00310 O6 0.02490 0.02140 0.00780 0.00000 0.00000 -0.00100 O7 0.01880 0.01480 0.02980 0.00570 -0.00270 0.00030 O-h 0.01770 0.02280 0.02670 0.00990 -0.00160 -0.00110 Ow1 0.01610 0.03090 0.01900 -0.00060 -0.00610 0.00500 Ow2 0.02550 0.01590 0.02350 0.00000 0.00000 0.00420 Ow3 0.01600 0.02140 0.02570 0.00000 0.00000 -0.00260 Ow4 0.01500 0.03050 0.01910 0.00000 0.00000 -0.00100 Ow5 0.01800 0.03850 0.01670 0.00000 0.00000 -0.00620 Ow6 0.08600 0.01880 0.02770 0.00000 0.00000 0.00430 Ow7 0.02130 0.01890 0.03130 -0.00110 0.00570 0.00210