data_global _amcsd_formula_title 'Fe7(AsO4)6' loop_ _publ_author_name 'Weil M' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 60 _journal_year 2004 _journal_page_first i139 _journal_page_last i141 _publ_section_title ; FeII3FeIII4(AsO4)6, the first arsenate adopting the Fe7(PO4)6 structure type ; _database_code_amcsd 0010440 _chemical_formula_sum 'Fe7 As6 O24' _cell_length_a 6.5738 _cell_length_b 8.0973 _cell_length_c 9.6190 _cell_angle_alpha 104.843 _cell_angle_beta 107.936 _cell_angle_gamma 101.842 _cell_volume 447.849 _exptl_crystal_density_diffrn 4.540 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,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 0.04429 0.21905 0.02428 0.00576 Fe2 0.27791 0.30598 0.78591 0.00756 Fe3 0.61854 0.04663 0.38694 0.00539 Fe4 0.00000 0.50000 0.50000 0.00820 As1 0.09889 0.09851 0.33515 0.00456 As2 0.22972 0.65095 0.27056 0.00464 As3 0.60165 0.26719 0.12624 0.00507 O1 0.01040 0.69770 0.15721 0.00850 O2 0.06720 0.04996 0.14577 0.00770 O3 0.12980 0.03464 0.65593 0.00770 O4 0.13440 0.30820 0.42980 0.01340 O5 0.20900 0.43700 0.19878 0.01180 O6 0.22500 0.70213 0.45259 0.00790 O7 0.32200 0.03165 0.41751 0.00670 O8 0.52560 0.22562 0.72296 0.00730 O9 0.55240 0.12480 0.21822 0.01370 O10 0.64700 0.74270 0.00272 0.00900 O11 0.73790 0.47270 0.26302 0.01030 O12 0.75570 0.21490 0.02408 0.01380 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 0.00552 0.00603 0.00569 0.00182 0.00199 0.00211 Fe2 0.00772 0.00636 0.00962 0.00272 0.00438 0.00263 Fe3 0.00512 0.00577 0.00541 0.00156 0.00213 0.00206 Fe4 0.00996 0.00604 0.00992 0.00331 0.00505 0.00266 As1 0.00419 0.00505 0.00442 0.00184 0.00152 0.00145 As2 0.00390 0.00471 0.00449 0.00089 0.00125 0.00103 As3 0.00423 0.00557 0.00513 0.00150 0.00123 0.00207 O1 0.00570 0.01310 0.00910 0.00480 0.00250 0.00660 O2 0.01170 0.00670 0.00480 0.00290 0.00280 0.00270 O3 0.00500 0.00800 0.00960 0.00080 0.00420 0.00180 O4 0.01720 0.00600 0.01720 0.00480 0.00850 0.00070 O5 0.01520 0.00570 0.01050 0.00310 0.00270 -0.00070 O6 0.01030 0.00650 0.00590 0.00030 0.00410 0.00120 O7 0.00460 0.00960 0.00710 0.00380 0.00180 0.00420 O8 0.00480 0.00590 0.00990 -0.00030 0.00360 0.00120 O9 0.01630 0.01180 0.01040 -0.00020 0.00130 0.00760 O10 0.00630 0.01490 0.00760 0.00490 0.00240 0.00570 O11 0.01130 0.00580 0.00930 0.00030 0.00100 0.00070 O12 0.00810 0.02130 0.01200 0.00630 0.00580 0.00200