data_global _chemical_name_mineral 'Surinamite' loop_ _publ_author_name 'Barbier J' 'Grew E S' 'Halenius E' 'Halenius U' 'Yates M G' _journal_name_full 'American Mineralogist' _journal_volume 87 _journal_year 2002 _journal_page_first 501 _journal_page_last 513 _publ_section_title ; The role of iron and cation order in the crystal chemistry of surinamite, (Mg,Fe)3(Al,Fe)3O[AlBeSi3O15]: A crystal structure, Mossbauer spectroscopic, and optical spectroscopic study ; _database_code_amcsd 0002765 _chemical_formula_sum 'Mg2.27 Fe1.125 Al3.605 Be Si3 O16' _cell_length_a 9.915 _cell_length_b 11.368 _cell_length_c 9.617 _cell_angle_alpha 90 _cell_angle_beta 109.30 _cell_angle_gamma 90 _cell_volume 1023.050 _exptl_crystal_density_diffrn 3.665 _symmetry_space_group_name_H-M 'P 1 2/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,1/2-z' '1/2+x,-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_occupancy _atom_site_U_iso_or_equiv Mg1 0.47690 0.65771 0.25890 0.57000 ? Fe1 0.47690 0.65771 0.25890 0.43000 ? Fe2 0.50136 0.37756 0.26862 0.23000 ? Al2 0.50136 0.37756 0.26862 0.77000 ? Fe3 0.50233 0.11433 0.25462 0.12000 ? Al3 0.50233 0.11433 0.25462 0.88000 ? Mg4 0.25000 0.25304 0.25000 0.91000 ? Fe4 0.25000 0.25304 0.25000 0.09000 ? Mg5 0.25000 0.96605 0.25000 0.89000 ? Fe5 0.25000 0.96605 0.25000 0.11000 ? Fe6 0.75000 0.51185 0.25000 0.03000 ? Al6 0.75000 0.51185 0.25000 0.97000 ? Mg7 0.75000 0.25557 0.25000 0.72000 ? Fe7 0.75000 0.25557 0.25000 0.28000 ? Mg8 0.75000 0.97415 0.25000 0.88000 ? Fe8 0.75000 0.97415 0.25000 0.12000 ? Fe9 0.00000 0.50000 0.50000 0.06000 ? Al9 0.00000 0.50000 0.50000 0.94000 ? Be1 0.32370 0.75235 0.45699 0.97000 ? Si1 0.32370 0.75235 0.45699 0.03000 ? Si2 0.07701 0.88375 0.44837 1.00000 ? Al3 0.30667 0.50194 0.43710 0.03000 ? Si3 0.30667 0.50194 0.43710 0.97000 ? Si4 0.56921 0.87998 0.44768 1.00000 ? Be5 0.83025 0.74469 0.45266 0.03000 ? Al5 0.83025 0.74469 0.45266 0.97000 ? O1 0.11660 0.99888 0.37094 1.00000 ? O2 0.61422 0.99433 0.37211 1.00000 ? O3 0.87653 0.11306 0.37006 1.00000 ? O4 0.37590 0.11535 0.37102 1.00000 ? O5 0.90338 0.86363 0.38764 1.00000 ? O6 0.39921 0.85516 0.38787 1.00000 ? O7 0.61033 0.24682 0.36261 1.00000 ? O8 0.64468 0.76550 0.39776 1.00000 ? O9 0.10797 0.25107 0.35475 1.00000 0.00620 O10 0.14979 0.76909 0.40325 1.00000 0.00700 O11 0.35862 0.62618 0.39168 1.00000 0.00700 O12 0.37004 0.39300 0.36835 1.00000 ? O13 0.88128 0.61979 0.37268 1.00000 ? O14 0.88404 0.40002 0.35400 1.00000 ? O15 0.63220 0.50604 0.37974 1.00000 ? O16 0.12766 0.49863 0.38238 1.00000 ? 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 Mg1 0.00647 0.00902 0.00517 -0.00087 0.00189 0.00020 Fe1 0.00647 0.00902 0.00517 -0.00087 0.00189 0.00020 Fe2 0.00525 0.00683 0.00629 -0.00034 0.00209 -0.00018 Al2 0.00525 0.00683 0.00629 -0.00034 0.00209 -0.00018 Fe3 0.00550 0.00710 0.00549 0.00005 0.00173 0.00019 Al3 0.00550 0.00710 0.00549 0.00005 0.00173 0.00019 Mg4 0.00540 0.00780 0.00650 0.00000 0.00270 0.00000 Fe4 0.00540 0.00780 0.00650 0.00000 0.00270 0.00000 Mg5 0.00500 0.00860 0.00570 0.00000 0.00160 0.00000 Fe5 0.00500 0.00860 0.00570 0.00000 0.00160 0.00000 Fe6 0.00510 0.00720 0.00510 0.00000 0.00060 0.00000 Al6 0.00510 0.00720 0.00510 0.00000 0.00060 0.00000 Mg7 0.00530 0.00670 0.00810 0.00000 0.00310 0.00000 Fe7 0.00530 0.00670 0.00810 0.00000 0.00310 0.00000 Mg8 0.00500 0.00790 0.00590 0.00000 0.00160 0.00000 Fe8 0.00500 0.00790 0.00590 0.00000 0.00160 0.00000 Fe9 0.00570 0.00740 0.00420 0.00010 0.00070 -0.00040 Al9 0.00570 0.00740 0.00420 0.00010 0.00070 -0.00040 Be1 0.00340 0.00640 0.00440 0.00020 0.00050 0.00070 Si1 0.00340 0.00640 0.00440 0.00020 0.00050 0.00070 Si2 0.00431 0.00617 0.00316 -0.00002 0.00093 0.00009 Al3 0.00460 0.00664 0.00332 -0.00015 0.00092 -0.00018 Si3 0.00460 0.00664 0.00332 -0.00015 0.00092 -0.00018 Si4 0.00435 0.00618 0.00304 0.00024 0.00087 0.00007 Be5 0.00450 0.00530 0.00331 0.00020 0.00105 -0.00005 Al5 0.00450 0.00530 0.00331 0.00020 0.00105 -0.00005 O1 0.00580 0.00780 0.00580 -0.00010 0.00230 0.00080 O2 0.00610 0.00710 0.00600 0.00000 0.00240 -0.00120 O3 0.00560 0.00820 0.00380 -0.00020 0.00100 -0.00040 O4 0.00570 0.00830 0.00390 0.00020 0.00120 0.00000 O5 0.00550 0.00740 0.00590 0.00010 0.00130 0.00130 O6 0.00470 0.00890 0.00580 0.00060 0.00060 -0.00110 O7 0.00560 0.00960 0.00450 0.00070 0.00130 0.00000 O8 0.00590 0.00810 0.00710 0.00030 0.00290 0.00000 O12 0.00670 0.00850 0.00620 -0.00020 0.00110 0.00080 O13 0.00580 0.00670 0.00550 0.00030 0.00100 -0.00050 O14 0.00600 0.00690 0.00490 0.00020 0.00130 0.00030 O15 0.00690 0.01060 0.00400 0.00030 0.00180 0.00020 O16 0.00560 0.00920 0.00560 -0.00060 0.00200 -0.00050