data_global _chemical_name_mineral 'Schneiderhohnite' loop_ _publ_author_name 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 23 _journal_year 1985 _journal_page_first 675 _journal_page_last 679 _publ_section_title ; Schneiderhohnite, (Fe2+)(Fe3+)3As5O13, a densely packed arsenite structure ; _database_code_amcsd 0005209 _chemical_formula_sum 'As5 Fe4 O13' _cell_length_a 8.924 _cell_length_b 10.016 _cell_length_c 9.103 _cell_angle_alpha 59.91 _cell_angle_beta 112.41 _cell_angle_gamma 81.69 _cell_volume 590.760 _exptl_crystal_density_diffrn 4.531 _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 As1 0.80200 0.30060 0.99380 As2 0.66960 0.16890 0.49470 As3 0.88430 0.90230 0.16530 As4 0.73220 0.73850 0.85690 As5 0.75550 0.53800 0.51250 Fe1 0.00000 0.00000 0.50000 Fe2 0.50000 0.50000 0.00000 Fe3 0.88610 0.38230 0.31860 Fe4 0.45460 0.19670 -0.07980 Fe5 0.63630 0.89450 0.38630 O1 0.79590 0.58080 0.31740 O2 0.43260 0.20020 0.38310 O3 0.39940 0.12470 0.13150 O4 0.87630 0.10680 0.02440 O5 0.75260 0.02980 0.45120 O6 0.92050 0.22140 0.24700 O7 0.55590 0.73090 0.33230 O8 0.00460 0.85150 0.40900 O9 0.71310 0.55080 0.01330 O10 0.12130 0.37170 0.39160 O11 0.64980 0.35510 0.29390 O12 0.66560 0.96170 0.12560 O13 0.40590 0.68560 0.02100 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 As1 0.00340 0.00480 0.00450 -0.00120 0.00250 -0.00170 As2 0.00190 0.00530 0.00440 -0.00120 0.00190 -0.00190 As3 0.00110 0.00510 0.00550 -0.00050 0.00170 -0.00310 As4 0.00090 0.00500 0.00530 -0.00110 0.00200 -0.00190 As5 0.00500 0.00530 0.00610 -0.00220 0.00240 -0.00260 Fe1 0.00080 0.00360 0.00540 0.00020 0.00110 -0.00180 Fe2 0.00070 0.00420 0.00470 -0.00040 0.00060 -0.00160 Fe3 0.00010 0.00290 0.00360 0.00040 0.00000 -0.00100 Fe4 0.00260 0.00530 0.00500 -0.00140 0.00150 -0.00270 Fe5 0.00490 0.00580 0.00670 0.00550 0.00340 -0.00390 O1 0.00680 0.00770 0.00600 -0.00180 0.00350 -0.00420 O2 0.00010 0.00830 0.00410 0.00000 0.00000 0.00000 O3 0.00710 0.00630 0.00860 0.00090 0.00490 -0.00360 O4 0.00810 0.00430 0.00600 0.00010 0.00400 -0.00130 O5 0.00400 0.00730 0.01410 -0.00380 0.00620 -0.00730 O6 0.00450 0.00570 0.00500 -0.00170 0.00220 -0.00280 O7 0.00340 0.00810 0.00780 -0.00330 0.00340 -0.00400 O8 0.00440 0.00560 0.00370 -0.00040 -0.00200 -0.00160 O9 0.00240 0.00640 0.00750 -0.00200 0.00260 -0.00310 O10 0.00260 0.01120 0.01070 -0.00330 0.00250 -0.00700 O11 0.00410 0.00420 0.00670 -0.00120 0.00160 -0.00060 O12 0.00130 0.00660 0.00680 -0.00170 0.00200 -0.00380 O13 0.00040 0.00370 0.00570 0.00000 0.00000 0.00000