data_global _chemical_name_mineral 'Wolfeite' loop_ _publ_author_name 'Kolitsch U' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 59 _journal_year 2003 _journal_page_first i125 _journal_page_last i128 _publ_section_title ; Mg-rich wolfeite, (Fe,Mg)2(PO4)(OH): structure refinement and Raman spectroscopic data ; _database_code_amcsd 0010412 _chemical_compound_source 'Big Fish River area, Yukon Territory, Canada' _chemical_formula_sum 'Fe1.839 Mg.161 P O5 H' _cell_length_a 12.274 _cell_length_b 13.169 _cell_length_c 9.754 _cell_angle_alpha 90 _cell_angle_beta 108.64 _cell_angle_gamma 90 _cell_volume 1493.901 _exptl_crystal_density_diffrn 3.888 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-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 Fe1 0.18625 0.47906 0.19287 1.00000 0.00980 Fe2 0.19712 0.99644 0.21294 1.00000 0.01034 Fe3 0.30503 0.75229 0.29253 1.00000 0.00998 Fe4 0.31941 0.26977 0.30463 1.00000 0.00970 Fe5 0.09673 0.07082 0.46928 0.90270 0.00829 Mg5 0.09673 0.07082 0.46928 0.09730 0.00829 Fe6 0.08530 0.57376 0.45154 0.75960 0.00886 Mg6 0.08530 0.57376 0.45154 0.24040 0.00886 Fe7 0.39431 0.67498 0.03060 0.81380 0.00814 Mg7 0.39431 0.67498 0.03060 0.18620 0.00814 Fe8 0.42084 0.17849 0.03902 0.88060 0.00827 Mg8 0.42084 0.17849 0.03902 0.11940 0.00827 P1 0.07895 0.82096 0.38003 1.00000 0.00565 P2 0.07554 0.32667 0.38279 1.00000 0.00547 P3 0.42320 0.42224 0.11305 1.00000 0.00546 P4 0.42369 0.92805 0.11974 1.00000 0.00582 O1 0.04746 0.41493 0.46857 1.00000 0.01050 O2 0.06154 0.90756 0.47864 1.00000 0.00950 O3 0.43160 0.84078 0.01678 1.00000 0.00970 O4 0.45635 0.33768 0.02509 1.00000 0.00940 O5 0.02635 0.04737 0.24273 1.00000 0.01070 O6 0.04291 0.55442 0.23235 1.00000 0.01100 O7 0.46682 0.70250 0.25868 1.00000 0.00980 O8 0.46690 0.20262 0.25864 1.00000 0.01130 O9 0.17393 0.84775 0.31437 1.00000 0.00940 O10 0.17245 0.36054 0.32331 1.00000 0.00950 O11 0.32337 0.38398 0.16515 1.00000 0.00920 O12 0.33522 0.90386 0.19588 1.00000 0.00940 O13 0.11856 0.72748 0.48034 1.00000 0.00940 O14 0.11776 0.23476 0.48261 1.00000 0.00930 O15 0.38512 0.02300 0.02283 1.00000 0.00950 O16 0.37799 0.51398 0.01303 1.00000 0.00960 O17 0.25351 0.03131 0.43671 1.00000 0.01020 O18 0.20613 0.16268 0.19383 1.00000 0.01130 O19 0.24283 0.71893 0.06783 1.00000 0.00950 O20 0.30215 0.58247 0.30905 1.00000 0.01120 H1 0.26400 -0.02600 0.45900 1.00000 0.04400 H2 0.15500 0.17200 0.22400 1.00000 0.06100 H3 0.23600 0.77600 0.04400 1.00000 0.03700 H4 0.35300 0.57590 0.27600 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 Fe1 0.00932 0.00976 0.01031 0.00155 0.00313 0.00193 Fe2 0.01194 0.01006 0.00902 0.00231 0.00332 -0.00030 Fe3 0.01030 0.01092 0.00870 0.00261 0.00302 -0.00027 Fe4 0.01000 0.00933 0.00988 0.00135 0.00332 0.00222 Fe5 0.00825 0.00839 0.00808 0.00027 0.00240 -0.00064 Mg5 0.00825 0.00839 0.00808 0.00027 0.00240 -0.00064 Fe6 0.00867 0.00781 0.01029 -0.00013 0.00328 -0.00088 Mg6 0.00867 0.00781 0.01029 -0.00013 0.00328 -0.00088 Fe7 0.00801 0.00822 0.00862 0.00041 0.00326 -0.00066 Mg7 0.00801 0.00822 0.00862 0.00041 0.00326 -0.00066 Fe8 0.00724 0.00756 0.00944 -0.00005 0.00186 -0.00043 Mg8 0.00724 0.00756 0.00944 -0.00005 0.00186 -0.00043 P1 0.00545 0.00578 0.00571 -0.00009 0.00176 0.00009 P2 0.00580 0.00500 0.00588 -0.00005 0.00223 0.00013 P3 0.00535 0.00528 0.00568 0.00005 0.00167 0.00015 P4 0.00575 0.00600 0.00584 -0.00029 0.00204 0.00004 O1 0.01280 0.00790 0.01320 -0.00120 0.00760 -0.00280 O2 0.01120 0.00890 0.00970 -0.00090 0.00490 -0.00340 O3 0.01070 0.00960 0.01030 -0.00110 0.00540 -0.00370 O4 0.01020 0.00800 0.01110 -0.00110 0.00490 -0.00230 O5 0.00820 0.01390 0.00870 0.00210 0.00080 0.00120 O6 0.00810 0.01580 0.00760 0.00370 0.00050 -0.00110 O7 0.00730 0.01300 0.00820 0.00170 0.00120 0.00030 O8 0.01010 0.01470 0.00730 0.00350 0.00010 -0.00030 O9 0.00810 0.00980 0.01170 0.00040 0.00530 0.00120 O10 0.00890 0.00970 0.01240 0.00120 0.00680 0.00260 O11 0.00770 0.00940 0.01170 0.00110 0.00510 0.00240 O12 0.01000 0.00890 0.01160 0.00100 0.00670 0.00120 O13 0.01070 0.00760 0.00910 0.00020 0.00210 0.00220 O14 0.01050 0.00740 0.00940 0.00100 0.00230 0.00280 O15 0.01100 0.00810 0.00930 0.00070 0.00310 0.00200 O16 0.01010 0.00760 0.01070 0.00090 0.00280 0.00330 O17 0.00870 0.00890 0.01170 0.00070 0.00140 0.00030 O18 0.01300 0.00980 0.01100 -0.00230 0.00380 -0.00250 O19 0.00760 0.00890 0.01090 0.00000 0.00130 -0.00020 O20 0.01290 0.01100 0.01060 -0.00140 0.00530 -0.00140