data_global _chemical_name_mineral 'Schmidite' loop_ _publ_author_name 'Grey I E' 'Keck E' 'Kampf A R' 'Cashion J D' 'MacRae C M' 'Glenn A M' _journal_name_full 'Mineralogical Magazine' _journal_volume 83 _journal_year 2019 _journal_page_first 181 _journal_page_last 190 _publ_section_title ; Schmidite and wildenauerite, two new schoonerite-group minerals from the Hagendorf-Sud pegmatite, Oberpfalz, Bavaria Note: Sample IGC-1 ; _database_code_amcsd 0020865 _chemical_compound_source 'Hagendorf-Sud pegmatite, Oberpfalz, Bavaria, Germany' _chemical_formula_sum 'Zn1.681 Mn.94 Fe2.22 P3 O23 H16' _cell_length_a 11.0350 _cell_length_b 25.383 _cell_length_c 6.4110 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1795.730 _exptl_crystal_density_diffrn 2.821 _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 0.10314 0.85061 0.85000 0.01953 Zn1b 0.25000 0.06720 0.88480 0.15000 0.03570 Mn1 0.25000 0.41535 0.22501 0.32000 0.01821 Fe1 0.25000 0.41535 0.22501 0.48000 0.01821 Zn1 0.25000 0.41535 0.22501 0.20000 0.01821 Fe2 0.00000 0.25000 0.08894 0.64000 0.01720 Mn2 0.00000 0.25000 0.08894 0.30000 0.01720 Zn2 0.00000 0.25000 0.08894 0.05900 0.01720 Fe3 0.00000 0.25000 0.57307 0.10000 0.01675 Mn3 0.00000 0.25000 0.57307 0.32000 0.01675 Zn3 0.00000 0.25000 0.57307 0.42200 0.01675 Fe4 0.25000 0.18768 0.32490 1.00000 0.01426 P1 0.03028 0.11883 0.14187 1.00000 0.01406 O1 0.02402 0.32918 0.05750 1.00000 0.01940 O2 0.06868 0.41668 0.22900 1.00000 0.01970 O3 0.09112 0.08959 0.95970 1.00000 0.02020 O4 0.12081 0.13050 0.31870 1.00000 0.01710 P2 0.25000 0.21665 0.82626 1.00000 0.01310 O5 0.25000 0.17979 0.01520 1.00000 0.01770 O6 0.25000 0.17922 0.63700 1.00000 0.01950 O7 0.13300 0.24983 0.82980 1.00000 0.02350 O-h 0.12200 0.24221 0.32330 1.00000 0.02400 Ow1 0.02789 0.33281 0.61590 1.00000 0.02370 Ow2 0.25000 0.34515 0.42190 1.00000 0.02500 Ow3 0.25000 0.36491 0.95710 1.00000 0.02300 Ow4 0.25000 0.46060 0.50420 1.00000 0.02340 Ow5 0.25000 0.48647 0.04610 1.00000 0.02740 Ow6 0.25000 0.06362 0.58940 1.00000 0.04580 Ow7 0.05800 0.48154 0.76030 1.00000 0.02510 H1a -0.01900 0.34920 0.53200 1.00000 0.05200 H1b 0.07500 0.31340 0.54700 1.00000 0.05200 H2 0.31300 0.34930 0.49700 1.00000 0.05200 H3 0.31240 0.34570 0.95800 1.00000 0.05200 H4 0.31390 0.46390 0.58100 1.00000 0.05200 H5 0.31270 0.48920 -0.02900 1.00000 0.05200 H7a 0.00900 0.45990 0.81700 1.00000 0.05200 H7b 0.02000 0.51030 0.73100 1.00000 0.05200 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 0.00880 0.02610 0.02360 0.00000 0.00000 -0.00800 Zn1b 0.00760 0.08100 0.01850 0.00000 0.00000 0.00730 Mn1 0.00840 0.02640 0.01980 0.00000 0.00000 -0.00286 Fe1 0.00840 0.02640 0.01980 0.00000 0.00000 -0.00286 Zn1 0.00840 0.02640 0.01980 0.00000 0.00000 -0.00286 Fe2 0.01310 0.01780 0.02070 -0.00119 0.00000 0.00000 Mn2 0.01310 0.01780 0.02070 -0.00119 0.00000 0.00000 Zn2 0.01310 0.01780 0.02070 -0.00119 0.00000 0.00000 Fe3 0.01140 0.02200 0.01680 0.00069 0.00000 0.00000 Mn3 0.01140 0.02200 0.01680 0.00069 0.00000 0.00000 Zn3 0.01140 0.02200 0.01680 0.00069 0.00000 0.00000 Fe4 0.01270 0.01880 0.01130 0.00000 0.00000 -0.00011 P1 0.00910 0.01880 0.01430 -0.00041 -0.00060 0.00048 O1 0.01140 0.02260 0.02440 0.00050 0.00300 -0.00430 O2 0.01320 0.02420 0.02160 -0.00290 -0.00030 -0.00220 O3 0.01470 0.02470 0.02110 -0.00240 0.00100 -0.00550 O4 0.01000 0.02450 0.01690 -0.00260 -0.00130 0.00090 P2 0.00840 0.01740 0.01330 0.00000 0.00000 0.00020 O5 0.01320 0.02380 0.01610 0.00000 0.00000 0.00120 O6 0.01610 0.02950 0.01290 0.00000 0.00000 -0.00340 O7 0.01390 0.02300 0.03350 0.00490 -0.00160 0.00110 O-h 0.01510 0.02500 0.03190 0.00710 -0.00270 -0.00210 Ow1 0.01840 0.03510 0.01770 0.00100 -0.00510 0.00380 Ow2 0.02370 0.02580 0.02570 0.00000 0.00000 0.00090 Ow3 0.01130 0.02870 0.02910 0.00000 0.00000 -0.00280 Ow4 0.01530 0.03080 0.02410 0.00000 0.00000 -0.00090 Ow5 0.01420 0.04390 0.02400 0.00000 0.00000 -0.00600 Ow6 0.09700 0.02350 0.01730 0.00000 0.00000 0.00130 Ow7 0.01780 0.02550 0.03200 -0.00120 0.00370 0.00310