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-31 ; _database_code_amcsd 0020866 _chemical_compound_source 'Hagendorf-Sud pegmatite, Oberpfalz, Bavaria, Germany' _chemical_formula_sum 'P3 Mg.05 Mn.88 Fe2.31 Zn1.499 Al.06 O23 H16.2' _cell_length_a 11.002 _cell_length_b 25.310 _cell_length_c 6.3900 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1779.363 _exptl_crystal_density_diffrn 2.820 _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 P1 0.03038 0.11899 0.14146 1.00000 0.01270 P2 0.25000 0.21666 0.82720 1.00000 0.01170 Mg1 0.25000 0.41505 0.22376 0.05000 0.01640 Mn1 0.25000 0.41505 0.22376 0.31000 0.01640 Fe1 0.25000 0.41505 0.22376 0.52000 0.01640 Zn1 0.25000 0.41505 0.22376 0.13100 0.01640 Fe2 0.00000 0.25000 0.09232 0.65000 0.01470 Mn2 0.00000 0.25000 0.09232 0.35000 0.01470 Fe3 0.00000 0.25000 0.57169 0.14000 0.01530 Mn3 0.00000 0.25000 0.57169 0.22000 0.01530 Zn3 0.00000 0.25000 0.57169 0.44500 0.01530 Fe4 0.25000 0.18799 0.32585 0.94000 0.01100 Al4 0.25000 0.18799 0.32585 0.06000 0.01100 Zn1a 0.25000 0.10306 0.84840 0.75200 0.01760 Fe1a 0.25000 0.10306 0.84840 0.04000 0.01760 Zn1b 0.25000 0.06550 0.88950 0.17100 0.02560 Fe1b 0.25000 0.06550 0.88950 0.02000 0.02560 O1 0.02330 0.32879 0.05870 1.00000 0.01660 O2 0.06930 0.41629 0.22840 1.00000 0.01790 O3 0.09070 0.08995 0.95930 1.00000 0.01900 O4 0.12080 0.13030 0.31990 1.00000 0.01510 O5 0.25000 0.17983 0.01640 1.00000 0.01520 O6 0.25000 0.17925 0.63820 1.00000 0.01890 O7 0.13280 0.24971 0.83010 1.00000 0.02330 O-h 0.12110 0.24191 0.32490 1.00000 0.02140 Ow1 0.02810 0.33127 0.61300 1.00000 0.02620 Ow2 0.25000 0.34463 0.41700 1.00000 0.02300 Ow3 0.25000 0.36478 0.95520 1.00000 0.02320 Ow4 0.25000 0.45945 0.50310 1.00000 0.02100 Ow5 0.25000 0.48580 0.04510 1.00000 0.02630 Ow6 0.25000 0.06270 0.58530 1.00000 0.03900 Ow7 0.05820 0.48125 0.75790 1.00000 0.02700 H1a -0.01400 0.35500 0.55200 0.80000 0.07700 H1b 0.08100 0.34600 0.69600 0.80000 0.07700 H2 0.31280 0.34300 0.49320 1.00000 0.07700 H3 0.31310 0.34550 0.94900 1.00000 0.07700 H4 0.31270 0.45200 0.57400 1.00000 0.07700 H5 0.31270 0.48700 -0.03100 1.00000 0.07700 H6 0.31280 0.04800 0.63000 0.50000 0.07700 H7a 0.01000 0.46000 0.82400 1.00000 0.07700 H7b 0.02400 0.51140 0.74400 1.00000 0.07700 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 P1 0.01450 0.01380 0.00970 0.00020 -0.00040 0.00040 P2 0.01410 0.01190 0.00920 0.00000 0.00000 0.00020 Mg1 0.01300 0.02060 0.01570 0.00000 0.00000 -0.00400 Mn1 0.01300 0.02060 0.01570 0.00000 0.00000 -0.00400 Fe1 0.01300 0.02060 0.01570 0.00000 0.00000 -0.00400 Zn1 0.01300 0.02060 0.01570 0.00000 0.00000 -0.00400 Fe2 0.01740 0.01180 0.01510 -0.00070 0.00000 0.00000 Mn2 0.01740 0.01180 0.01510 -0.00070 0.00000 0.00000 Fe3 0.01640 0.01700 0.01260 0.00140 0.00000 0.00000 Mn3 0.01640 0.01700 0.01260 0.00140 0.00000 0.00000 Zn3 0.01640 0.01700 0.01260 0.00140 0.00000 0.00000 Fe4 0.01580 0.01210 0.00520 0.00000 0.00000 0.00020 Al4 0.01580 0.01210 0.00520 0.00000 0.00000 0.00020 Zn1a 0.01400 0.01920 0.01950 0.00000 0.00000 -0.00850 Fe1a 0.01400 0.01920 0.01950 0.00000 0.00000 -0.00850 Zn1b 0.01300 0.04900 0.01500 0.00000 0.00000 0.00540 Fe1b 0.01300 0.04900 0.01500 0.00000 0.00000 0.00540 O1 0.01490 0.01390 0.02090 0.00020 0.00100 -0.00310 O2 0.01760 0.01740 0.01860 -0.00350 -0.00010 -0.00080 O3 0.02120 0.02080 0.01500 -0.00230 0.00140 -0.00610 O4 0.01660 0.01910 0.00940 -0.00290 -0.00140 0.00120 O5 0.02200 0.01900 0.00490 0.00000 0.00000 0.00120 O6 0.02100 0.02500 0.01080 0.00000 0.00000 -0.00250 O7 0.02280 0.01750 0.02970 0.00650 0.00120 0.00090 O-h 0.02070 0.02070 0.02290 0.00860 -0.00530 -0.00370 Ow1 0.02710 0.03200 0.01920 -0.00030 -0.00580 0.00420 Ow2 0.02600 0.01700 0.02600 0.00000 0.00000 0.00270 Ow3 0.01800 0.02400 0.02700 0.00000 0.00000 -0.01100 Ow4 0.01900 0.03000 0.01400 0.00000 0.00000 -0.00460 Ow5 0.01600 0.04600 0.01700 0.00000 0.00000 -0.00300 Ow6 0.08100 0.02100 0.01600 0.00000 0.00000 0.00000 Ow7 0.02800 0.02130 0.03170 0.00040 0.00620 0.00440