data_global _chemical_name_mineral 'Mandarinoite' loop_ _publ_author_name 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 22 _journal_year 1984 _journal_page_first 475 _journal_page_last 480 _publ_section_title ; The crystal structure of mandarinoite, Fe2Se3O9.6H2O ; _database_code_amcsd 0005198 _chemical_formula_sum 'Se3 Fe2 O15 H11' _cell_length_a 16.810 _cell_length_b 7.880 _cell_length_c 10.019 _cell_angle_alpha 90 _cell_angle_beta 98.26 _cell_angle_gamma 90 _cell_volume 1313.377 _exptl_crystal_density_diffrn 3.033 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-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 Se1 0.98140 0.04020 0.31570 ? Se2 0.22320 0.72780 0.72960 ? Se3 0.52770 0.48190 0.81330 ? Fe1 0.39920 0.74470 0.91050 ? Fe2 0.90560 0.24080 0.04620 ? O1 0.98040 0.21320 0.41650 ? O2 0.07780 -0.02880 0.36780 ? O3 0.99930 0.13720 0.17150 ? O4 0.31440 -0.17650 0.76620 ? O5 0.19160 -0.16860 0.57930 ? O6 0.16880 -0.16020 0.82910 ? O7 0.52060 0.38550 0.66060 ? O8 0.43010 0.54830 0.80120 ? O9 0.47770 0.68410 0.07740 ? O10 0.31620 -0.42750 0.96680 ? O11 0.35600 -0.07590 0.03220 ? O12 0.88570 0.00730 -0.04820 ? O13 0.64010 0.76010 0.07390 ? O14 0.25250 0.31290 0.20050 ? O15 0.17790 0.24160 0.42830 ? H1 0.27000 0.56000 0.93000 0.01267 H2 0.35000 0.49000 0.97000 0.01267 H3 0.39000 0.92000 0.12000 0.01267 H4 0.37000 -0.01000 0.99000 0.01267 H5 0.06000 -0.05000 0.06000 0.01267 H6 0.11000 0.13000 0.05000 0.01267 H7 0.41000 0.28000 0.41000 0.01267 H8 0.23000 0.20000 0.57000 0.01267 H9 0.28000 0.39000 0.19000 0.01267 H10 0.15000 0.10000 0.37000 0.01267 H11 0.18000 0.31000 0.35000 0.01267 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 Se1 0.01682 0.01101 0.00896 -0.00066 0.00251 0.00079 Se2 0.01682 0.01164 0.00946 -0.00066 0.00084 0.00158 Se3 0.01542 0.01321 0.00847 0.00066 0.00251 0.00040 Fe1 0.01542 0.01038 0.00946 0.00066 0.00334 0.00119 Fe2 0.01682 0.01227 0.00598 0.00000 0.00167 0.00000 O1 0.01402 0.01730 0.01295 -0.00199 0.00334 -0.01108 O2 0.01682 0.01825 0.01195 0.00000 -0.00334 0.00396 O3 0.02383 0.02988 0.00797 -0.00266 0.01170 0.00040 O4 0.01122 0.02485 0.01046 -0.00332 -0.00334 0.00277 O5 0.02944 0.01699 0.00647 -0.00465 0.00084 0.00158 O6 0.02664 0.01950 0.01494 -0.00199 0.01588 -0.01108 O7 0.02804 0.01730 0.00199 0.00266 -0.00167 -0.00119 O8 0.01402 0.01541 0.00847 0.01195 0.00334 0.00079 O9 0.02804 0.01950 0.00548 0.00465 0.00167 0.00910 O10 0.03084 0.02454 0.01195 0.00133 0.00836 0.00515 O11 0.02383 0.01447 0.00996 0.00066 -0.00418 0.00792 O12 0.02383 0.01510 0.02241 -0.00398 0.00752 -0.00594 O13 0.02383 0.03460 0.02689 -0.00398 0.00251 -0.00079 O14 0.10655 0.01982 0.03835 -0.00398 0.02590 0.00633 O15 0.03645 0.02894 0.03038 -0.01063 0.00752 -0.00277