data_global _chemical_name_mineral 'Manganflurlite' loop_ _publ_author_name 'Kampf A R' 'Grey I E' 'MacRae C M' 'Keck E' _journal_name_full 'European Journal of Mineralogy' _journal_volume 31 _journal_year 2019 _journal_page_first 127 _journal_page_last 134 _publ_section_title ; Manganflurlite, ZnMn32+Fe3+(PO4)3(OH)2(H2O)7·2H2O, a new schoonerite-related mineral from the Hagendorf-Sud pegmatite Note: T = 100 K ; _database_code_amcsd 0020867 _chemical_compound_source 'Hagendorf-Sud pegmatite, Oberpfalz, Bavaria, Germany' _chemical_formula_sum 'Zn1.3 Mn1.53 Fe2.07 Mg.06 Al.04 P3 O23 H19' _cell_length_a 6.3070 _cell_length_b 11.074 _cell_length_c 13.085 _cell_angle_alpha 90 _cell_angle_beta 99.62 _cell_angle_gamma 90 _cell_volume 901.054 _exptl_crystal_density_diffrn 2.828 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+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 Zna 0.58420 0.75000 0.79062 0.95000 0.01539 Znb 0.57280 0.75000 0.86860 0.05000 0.02470 Mn1 0.21349 0.25000 0.83343 0.51000 0.01244 Fe1 0.21349 0.25000 0.83343 0.37000 0.01244 Zn1 0.21349 0.25000 0.83343 0.10000 0.01244 Mg1 0.21349 0.25000 0.83343 0.02000 0.01244 Mn2 0.24954 0.50073 0.50888 0.51000 0.01400 Fe2 0.24954 0.50073 0.50888 0.37000 0.01400 Zn2 0.24954 0.50073 0.50888 0.10000 0.01400 Mg2 0.24954 0.50073 0.50888 0.02000 0.01400 Fe 0.04594 0.75000 0.62679 0.96000 0.01165 Al 0.04594 0.75000 0.62679 0.04000 0.01165 P1 0.27813 0.53120 0.76516 1.00000 0.01152 P2 0.52969 0.75000 0.56790 1.00000 0.00990 O1 0.21200 0.43460 0.83661 1.00000 0.01670 O2 0.33500 0.47360 0.66607 1.00000 0.01550 O3 0.09110 0.61938 0.73574 1.00000 0.01500 O4 0.47470 0.59605 0.82336 1.00000 0.01790 O5 0.35950 0.75000 0.63754 1.00000 0.01410 O6 0.74050 0.75000 0.64689 1.00000 0.01230 O7 0.51050 0.63463 0.50212 1.00000 0.01660 O-h 0.00420 0.62450 0.51614 1.00000 0.01750 Ow1 0.22980 0.52944 0.34108 1.00000 0.01640 Ow2 0.44310 0.25000 0.97560 1.00000 0.02090 Ow3 -0.04040 0.25000 0.92340 1.00000 0.01830 Ow4 0.45680 0.25000 0.73490 1.00000 0.01880 Ow5 -0.02830 0.25000 0.69000 1.00000 0.01680 Ow6 0.87170 0.75000 0.87170 1.00000 0.04010 Ow7 0.72290 0.44360 0.96424 1.00000 0.02120 H-OH -0.00400 0.67000 0.45800 1.00000 0.03800 H1a 0.14000 0.47800 0.30200 1.00000 0.03800 H1b 0.36100 0.51500 0.33200 1.00000 0.03800 H2 0.52400 0.18480 0.98200 1.00000 0.03800 H3 -0.12100 0.18330 0.92500 1.00000 0.03800 H4 0.45300 0.18360 0.69490 1.00000 0.03800 H5 -0.10700 0.18410 0.69500 1.00000 0.03800 H6 0.95700 0.75000 0.82400 1.00000 0.03800 H7a 0.66200 0.49300 0.91500 1.00000 0.03800 H7b 0.78000 0.48600 0.01900 1.00000 0.03800 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 Zna 0.01460 0.01210 0.01770 0.00000 -0.00229 0.00000 Mn1 0.01160 0.01060 0.01550 0.00000 0.00339 0.00000 Fe1 0.01160 0.01060 0.01550 0.00000 0.00339 0.00000 Zn1 0.01160 0.01060 0.01550 0.00000 0.00339 0.00000 Mg1 0.01160 0.01060 0.01550 0.00000 0.00339 0.00000 Mn2 0.01226 0.01620 0.01294 -0.00071 0.00026 0.00195 Fe2 0.01226 0.01620 0.01294 -0.00071 0.00026 0.00195 Zn2 0.01226 0.01620 0.01294 -0.00071 0.00026 0.00195 Mg2 0.01226 0.01620 0.01294 -0.00071 0.00026 0.00195 Fe 0.00690 0.01570 0.01250 0.00000 0.00212 0.00000 Al 0.00690 0.01570 0.01250 0.00000 0.00212 0.00000 P1 0.00950 0.01180 0.01320 0.00090 0.00157 0.00130 P2 0.00740 0.01120 0.01100 0.00000 0.00140 0.00000 O1 0.01610 0.01770 0.01670 0.00300 0.00380 0.00120 O2 0.01720 0.01370 0.01620 0.00040 0.00450 0.00130 O3 0.00950 0.01530 0.02070 0.00350 0.00390 0.00160 O4 0.01510 0.01810 0.01870 0.00140 -0.00210 -0.00250 O5 0.00890 0.01630 0.01770 0.00000 0.00380 0.00000 O6 0.01000 0.01270 0.01350 0.00000 0.00010 0.00000 O7 0.01600 0.01710 0.01540 -0.00560 -0.00090 0.00240 O-h 0.01600 0.01730 0.01980 -0.00460 0.00450 -0.00210 Ow1 0.01040 0.01490 0.02260 -0.00010 -0.00040 -0.00030 Ow2 0.01890 0.01490 0.02930 0.00000 0.00560 0.00000 Ow3 0.01560 0.01470 0.02520 0.00000 0.00480 0.00000 Ow4 0.02330 0.01180 0.02150 0.00000 0.00470 0.00000 Ow5 0.01530 0.01690 0.01800 0.00000 0.00230 0.00000 Ow6 0.01510 0.09500 0.01010 0.00000 0.00260 0.00000 Ow7 0.02460 0.01950 0.01800 -0.00020 -0.00070 0.00430