data_global _chemical_name_mineral 'Wolfeite' loop_ _publ_author_name 'Hatert F' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 63 _journal_year 2007 _journal_page_first i119 _journal_page_last i121 _publ_section_title ; Fe2(PO4)(OH), a synthetic analogue of wolfeite Sample: T = 1063 K, P = 2.5 GPa ; _database_code_amcsd 0010339 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe2 P O5 H' _cell_length_a 12.265 _cell_length_b 13.197 _cell_length_c 9.7385 _cell_angle_alpha 90 _cell_angle_beta 108.63 _cell_angle_gamma 90 _cell_volume 1493.690 _exptl_crystal_density_diffrn 3.979 _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_U_iso_or_equiv Fe1 0.18617 0.47901 0.19376 0.01071 Fe2 0.19694 0.99592 0.21291 0.01149 Fe3 0.30513 0.75256 0.29273 0.01123 Fe4 0.31951 0.26973 0.30345 0.01105 Fe5 0.09624 0.07077 0.46901 0.00972 Fe6 0.08583 0.57379 0.45225 0.01027 Fe7 0.39418 0.67471 0.03055 0.00993 Fe8 0.42078 0.17817 0.03819 0.00997 P1 0.07905 0.82099 0.38026 0.00676 P2 0.07602 0.32635 0.38299 0.00686 P3 0.42315 0.42210 0.11279 0.00687 P4 0.42299 0.92823 0.11949 0.00710 O1 0.04820 0.41441 0.46920 0.01190 O2 0.06179 0.90778 0.47860 0.01060 O3 0.43109 0.84131 0.01601 0.01090 O4 0.45629 0.33759 0.02469 0.01060 O5 0.02660 0.04732 0.24280 0.01240 O6 0.04222 0.55422 0.23210 0.01280 O7 0.46693 0.70339 0.25990 0.01050 O8 0.46736 0.20329 0.25925 0.01170 O9 0.17370 0.84765 0.31467 0.01050 O10 0.17260 0.36039 0.32350 0.01140 O11 0.32383 0.38410 0.16570 0.01060 O12 0.33438 0.90383 0.19549 0.01040 O13 0.11945 0.72824 0.48136 0.01000 O14 0.11844 0.23468 0.48289 0.00990 O15 0.38401 0.02293 0.02153 0.01110 O16 0.37744 0.51319 0.01106 0.01050 O17 0.25267 0.03010 0.43550 0.01270 O18 0.20709 0.16164 0.19460 0.01380 O19 0.24270 0.71909 0.06810 0.01150 O20 0.30206 0.58279 0.30860 0.01360 H1 0.26400 -0.02600 0.45300 0.08100 H2 0.15200 0.16900 0.21500 0.03100 H3 0.23400 0.76900 0.05500 0.05400 H4 0.36100 0.57300 0.27900 0.02200 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 0.01085 0.01028 0.01150 0.00162 0.00421 0.00201 Fe2 0.01351 0.01112 0.01010 0.00264 0.00419 -0.00019 Fe3 0.01163 0.01179 0.01030 0.00277 0.00360 -0.00060 Fe4 0.01120 0.01042 0.01170 0.00139 0.00393 0.00247 Fe5 0.01012 0.00916 0.01010 0.00001 0.00349 -0.00089 Fe6 0.01072 0.00859 0.01190 -0.00026 0.00411 -0.00101 Fe7 0.01016 0.00952 0.01050 0.00028 0.00384 -0.00084 Fe8 0.00924 0.00860 0.01170 0.00014 0.00278 -0.00057 P1 0.00660 0.00630 0.00750 -0.00020 0.00240 0.00030 P2 0.00740 0.00610 0.00760 -0.00020 0.00310 0.00020 P3 0.00680 0.00610 0.00800 0.00030 0.00270 0.00030 P4 0.00710 0.00650 0.00810 -0.00040 0.00310 -0.00010 O1 0.01480 0.00790 0.01560 -0.00110 0.00870 -0.00260 O2 0.01350 0.00780 0.01260 -0.00120 0.00720 -0.00300 O3 0.01230 0.00960 0.01160 -0.00090 0.00500 -0.00200 O4 0.01280 0.00750 0.01370 -0.00090 0.00700 -0.00180 O5 0.00980 0.01640 0.00980 0.00120 0.00130 0.00070 O6 0.00880 0.01580 0.01280 0.00310 0.00200 0.00030 O7 0.00970 0.01250 0.00860 0.00170 0.00190 0.00060 O8 0.01300 0.01310 0.00750 0.00310 0.00130 -0.00020 O9 0.01070 0.00860 0.01430 0.00190 0.00680 0.00170 O10 0.01130 0.01000 0.01520 0.00230 0.00750 0.00260 O11 0.01010 0.01020 0.01390 0.00040 0.00710 0.00260 O12 0.01080 0.01060 0.01240 0.00010 0.00750 0.00060 O13 0.01240 0.00670 0.01010 -0.00150 0.00260 0.00150 O14 0.01100 0.00800 0.01000 -0.00020 0.00230 0.00260 O15 0.01310 0.00760 0.01230 0.00040 0.00370 0.00120 O16 0.01130 0.00830 0.01150 0.00000 0.00310 0.00160 O17 0.01220 0.00970 0.01510 -0.00100 0.00300 -0.00070 O18 0.01580 0.01170 0.01530 -0.00290 0.00690 -0.00230 O19 0.01090 0.00920 0.01360 0.00040 0.00250 0.00150 O20 0.01310 0.01340 0.01570 -0.00250 0.00670 -0.00160