data_global _chemical_name_mineral 'Khmaralite' loop_ _publ_author_name 'Barbier J' 'Grew E S' 'Moore P B' 'Su S-C' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 1650 _journal_page_last 1660 _publ_section_title ; Khmaralite, a new beryllium-bearing mineral related to sapphirine: A superstructure resulting from partial ordering of Be, Al and Si on tetrahedral sites ; _database_code_amcsd 0002331 _chemical_formula_sum 'Fe1.99 Al14.27 Mg5.47 Si4.8 Be1.47 O40' _cell_length_a 16.115 _cell_length_b 14.371 _cell_length_c 11.254 _cell_angle_alpha 90 _cell_angle_beta 90.90 _cell_angle_gamma 90 _cell_volume 2605.977 _exptl_crystal_density_diffrn 3.612 _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_occupancy Fe1 0.06767 0.15950 -0.05979 0.04000 Al1 0.06767 0.15950 -0.05979 0.96000 Fe2 0.30694 0.15904 -0.31654 0.02000 Al2 0.30694 0.15904 -0.31654 0.98000 Fe3 0.18813 0.05663 -0.18449 0.07000 Al3 0.18813 0.05663 -0.18449 0.93000 Fe4 0.43951 0.05696 -0.43855 0.24000 Mg4 0.43951 0.05696 -0.43855 0.76000 Fe5 0.07223 0.36836 -0.06464 0.18000 Mg5 0.07223 0.36836 -0.06464 0.57000 Al5 0.07223 0.36836 -0.06464 0.25000 Fe6 0.30409 0.37321 -0.31160 0.21000 Mg6 0.30409 0.37321 -0.31160 0.79000 Fe7 0.43740 0.25938 -0.43755 0.03000 Al7 0.43740 0.25938 -0.43755 0.97000 Fe8 0.43783 0.24859 -0.18710 0.03000 Al8 0.43783 0.24859 -0.18710 0.97000 Fe9 0.56946 0.15861 -0.55686 0.07000 Mg9 0.56946 0.15861 -0.55686 0.27000 Al9 0.56946 0.15861 -0.55686 0.66000 Fe10 0.80404 0.15344 -0.82020 0.10000 Mg10 0.80404 0.15344 -0.82020 0.17000 Al10 0.80404 0.15344 -0.82020 0.73000 Fe11 0.68715 0.05624 -0.68682 0.15000 Mg11 0.68715 0.05624 -0.68682 0.61000 Al11 0.68715 0.05624 -0.68682 0.24000 Fe12 0.93494 0.05719 -0.93847 0.17000 Mg12 0.93494 0.05719 -0.93847 0.83000 Fe13 0.57726 0.37211 -0.56684 0.28000 Mg13 0.57726 0.37211 -0.56684 0.72000 Fe14 0.79912 0.37061 -0.80751 0.25000 Mg14 0.79912 0.37061 -0.80751 0.75000 Fe15 0.93696 0.25841 -0.93826 0.04000 Al15 0.93696 0.25841 -0.93826 0.96000 Fe16 0.93620 0.24922 -0.68757 0.04000 Al16 0.93620 0.24922 -0.68757 0.96000 Al1 0.12523 0.55322 0.07500 0.73000 Si1 0.12523 0.55322 0.07500 0.27000 Al2 0.37853 0.55263 -0.17448 0.33000 Si2 0.37853 0.55263 -0.17448 0.16000 Be2 0.37853 0.55263 -0.17448 0.51000 Al3 0.25517 0.44937 -0.05142 0.04000 Si3 0.25517 0.44937 -0.05142 0.78000 Be3 0.25517 0.44937 -0.05142 0.18000 Al4 0.49964 0.44408 -0.29784 0.38000 Si4 0.49964 0.44408 -0.29784 0.59000 Be4 0.49964 0.44408 -0.29784 0.03000 Al5 0.37776 0.75132 -0.18975 0.61000 Si5 0.37776 0.75132 -0.18975 0.37000 Fe5 0.37776 0.75132 -0.18975 0.02000 Al6 0.25335 0.24640 -0.06537 0.76000 Si6 0.25335 0.24640 -0.06537 0.22000 Fe6 0.25335 0.24640 -0.06537 0.02000 Al7 0.62550 0.55428 -0.42714 0.61000 Si7 0.62550 0.55428 -0.42714 0.39000 Si8 0.87702 0.55249 -0.67401 0.95000 Be8 0.87702 0.55249 -0.67401 0.05000 Al9 0.75273 0.45194 -0.54963 0.30000 Be9 0.75273 0.45194 -0.54963 0.70000 Al10 0.00003 0.44167 0.19962 0.96000 Si10 0.00003 0.44167 0.19962 0.04000 Al11 0.87801 0.75577 -0.68986 0.85000 Si11 0.87801 0.75577 -0.68986 0.12000 Fe11 0.87801 0.75577 -0.68986 0.03000 Al12 0.75220 0.25148 -0.56486 0.09000 Si12 0.75220 0.25148 -0.56486 0.91000 O1 0.43926 -0.25671 -0.56405 1.00000 O2 0.18532 -0.25032 -0.31536 1.00000 O3 0.06258 0.05891 0.05554 1.00000 O4 0.30918 0.05977 -0.19645 1.00000 O5 0.18201 0.15655 -0.07024 1.00000 O6 0.07843 -0.16963 -0.18107 1.00000 O7 0.18993 -0.04900 -0.07531 1.00000 O8 0.06767 0.06083 -0.17604 1.00000 O9 0.44138 -0.25268 -0.31211 1.00000 O10 0.18724 -0.25433 -0.05834 1.00000 O11 0.43859 -0.46189 -0.28915 1.00000 O12 0.19011 -0.46087 -0.04654 1.00000 O13 0.19399 0.15396 -0.30292 1.00000 O14 0.04996 -0.16834 0.05750 1.00000 O15 0.32622 -0.35101 -0.18823 1.00000 O16 0.06357 -0.34607 0.06499 1.00000 O17 0.43946 -0.45906 -0.58271 1.00000 O18 0.18583 -0.46500 -0.33301 1.00000 O19 0.29676 -0.35167 -0.43684 1.00000 O20 0.06670 -0.34461 -0.18930 1.00000 O21 0.94132 -0.25604 -0.05983 1.00000 O22 0.68156 -0.25199 -0.80959 1.00000 O23 0.56476 0.05920 -0.44776 1.00000 O24 0.81161 0.05192 -0.70281 1.00000 O25 0.68466 0.16572 -0.56825 1.00000 O26 0.57580 -0.16952 -0.68162 1.00000 O27 0.68734 -0.05750 -0.57214 1.00000 O28 0.56270 0.06166 -0.67674 1.00000 O29 0.94415 -0.25161 -0.81537 1.00000 O30 0.68465 -0.25652 -0.56440 1.00000 O31 0.93602 -0.45973 -0.78993 1.00000 O32 0.68424 -0.46186 -0.54871 1.00000 O33 0.69073 0.16136 -0.80738 1.00000 O34 0.54805 -0.17164 -0.44298 1.00000 O35 0.82433 -0.35166 -0.68688 1.00000 O36 0.56172 -0.34792 -0.43582 1.00000 O37 0.93915 -0.45726 -0.07569 1.00000 O38 0.68573 -0.46402 -0.83218 1.00000 O39 0.79933 -0.35256 -0.93602 1.00000 O40 0.56128 -0.34735 -0.68979 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 Fe1 0.00620 0.00470 0.00510 0.00020 0.00070 -0.00020 Al1 0.00620 0.00470 0.00510 0.00020 0.00070 -0.00020 Fe2 0.00590 0.00500 0.00520 0.00020 0.00090 0.00050 Al2 0.00590 0.00500 0.00520 0.00020 0.00090 0.00050 Fe3 0.00600 0.00380 0.00640 0.00000 0.00130 -0.00020 Al3 0.00600 0.00380 0.00640 0.00000 0.00130 -0.00020 Fe4 0.00660 0.00330 0.00760 0.00010 0.00230 0.00050 Mg4 0.00660 0.00330 0.00760 0.00010 0.00230 0.00050 Fe5 0.00780 0.00400 0.00490 0.00030 0.00050 -0.00030 Mg5 0.00780 0.00400 0.00490 0.00030 0.00050 -0.00030 Al5 0.00780 0.00400 0.00490 0.00030 0.00050 -0.00030 Fe6 0.00610 0.00580 0.00530 0.00030 0.00040 -0.00050 Mg6 0.00610 0.00580 0.00530 0.00030 0.00040 -0.00050 Fe7 0.00790 0.00390 0.00460 0.00010 0.00060 -0.00010 Al7 0.00790 0.00390 0.00460 0.00010 0.00060 -0.00010 Fe8 0.00680 0.00500 0.00440 -0.00060 0.00050 -0.00050 Al8 0.00680 0.00500 0.00440 -0.00060 0.00050 -0.00050 Fe9 0.00560 0.00550 0.00540 -0.00050 0.00130 -0.00110 Mg9 0.00560 0.00550 0.00540 -0.00050 0.00130 -0.00110 Al9 0.00560 0.00550 0.00540 -0.00050 0.00130 -0.00110 Fe10 0.00570 0.00490 0.00590 0.00010 0.00130 0.00100 Mg10 0.00570 0.00490 0.00590 0.00010 0.00130 0.00100 Al10 0.00570 0.00490 0.00590 0.00010 0.00130 0.00100 Fe11 0.00560 0.00390 0.00730 0.00000 0.00180 0.00000 Mg11 0.00560 0.00390 0.00730 0.00000 0.00180 0.00000 Al11 0.00560 0.00390 0.00730 0.00000 0.00180 0.00000 Fe12 0.00660 0.00330 0.00750 -0.00020 0.00250 0.00030 Mg12 0.00660 0.00330 0.00750 -0.00020 0.00250 0.00030 Fe13 0.00810 0.00500 0.00510 0.00190 0.00030 -0.00120 Mg13 0.00810 0.00500 0.00510 0.00190 0.00030 -0.00120 Fe14 0.00750 0.00440 0.00600 -0.00040 -0.00080 0.00080 Mg14 0.00750 0.00440 0.00600 -0.00040 -0.00080 0.00080 Fe15 0.00770 0.00420 0.00430 -0.00010 0.00080 0.00000 Al15 0.00770 0.00420 0.00430 -0.00010 0.00080 0.00000 Fe16 0.00680 0.00480 0.00450 -0.00050 0.00040 -0.00010 Al16 0.00680 0.00480 0.00450 -0.00050 0.00040 -0.00010 Al1 0.00590 0.00320 0.00450 0.00020 0.00050 0.00010 Si1 0.00590 0.00320 0.00450 0.00020 0.00050 0.00010 Al2 0.00620 0.00290 0.00460 0.00010 0.00070 -0.00010 Si2 0.00620 0.00290 0.00460 0.00010 0.00070 -0.00010 Be2 0.00620 0.00290 0.00460 0.00010 0.00070 -0.00010 Al3 0.00620 0.00330 0.00410 0.00010 0.00010 -0.00030 Si3 0.00620 0.00330 0.00410 0.00010 0.00010 -0.00030 Be3 0.00620 0.00330 0.00410 0.00010 0.00010 -0.00030 Al4 0.00610 0.00330 0.00450 -0.00100 0.00020 0.00040 Si4 0.00610 0.00330 0.00450 -0.00100 0.00020 0.00040 Be4 0.00610 0.00330 0.00450 -0.00100 0.00020 0.00040 Al5 0.00480 0.00610 0.00310 0.00030 0.00060 0.00000 Si5 0.00480 0.00610 0.00310 0.00030 0.00060 0.00000 Fe5 0.00480 0.00610 0.00310 0.00030 0.00060 0.00000 Al6 0.00520 0.00500 0.00370 -0.00060 0.00060 -0.00010 Si6 0.00520 0.00500 0.00370 -0.00060 0.00060 -0.00010 Fe6 0.00520 0.00500 0.00370 -0.00060 0.00060 -0.00010 Al7 0.00630 0.00310 0.00470 -0.00030 -0.00030 0.00050 Si7 0.00630 0.00310 0.00470 -0.00030 -0.00030 0.00050 Si8 0.00590 0.00330 0.00400 0.00030 0.00030 -0.00020 Be8 0.00590 0.00330 0.00400 0.00030 0.00030 -0.00020 Al9 0.00610 0.00340 0.00510 0.00010 0.00070 0.00000 Be9 0.00610 0.00340 0.00510 0.00010 0.00070 0.00000 Al10 0.00610 0.00320 0.00440 -0.00020 0.00040 0.00000 Si10 0.00610 0.00320 0.00440 -0.00020 0.00040 0.00000 Al11 0.00540 0.00450 0.00390 0.00020 0.00050 0.00030 Si11 0.00540 0.00450 0.00390 0.00020 0.00050 0.00030 Fe11 0.00540 0.00450 0.00390 0.00020 0.00050 0.00030 Al12 0.00500 0.00560 0.00350 -0.00030 0.00060 -0.00010 Si12 0.00500 0.00560 0.00350 -0.00030 0.00060 -0.00010 O1 0.00750 0.00570 0.00660 -0.00050 0.00100 -0.00050 O2 0.00670 0.00670 0.00670 -0.00050 0.00030 0.00010 O3 0.00710 0.00510 0.00380 0.00020 -0.00050 0.00050 O4 0.00880 0.00730 0.00650 -0.00090 0.00060 0.00100 O5 0.00670 0.01070 0.00580 0.00030 0.00090 0.00020 O6 0.00690 0.00390 0.00430 0.00010 0.00040 -0.00030 O7 0.00720 0.00960 0.00470 0.00030 0.00060 -0.00020 O8 0.00830 0.00490 0.00490 -0.00050 -0.00040 -0.00040 O9 0.00710 0.00560 0.00760 -0.00020 -0.00040 0.00090 O10 0.00670 0.00740 0.00620 0.00070 0.00040 -0.00010 O11 0.00870 0.00580 0.00730 0.00100 0.00170 -0.00040 O12 0.01020 0.00590 0.00630 0.00100 0.00120 -0.00020 O13 0.00620 0.00670 0.00660 0.00020 0.00090 -0.00040 O14 0.00610 0.00430 0.00360 0.00030 0.00070 0.00020 O15 0.00780 0.00380 0.00670 0.00000 0.00060 0.00030 O16 0.00820 0.00460 0.00440 -0.00010 0.00070 0.00040 O17 0.01160 0.00640 0.00860 0.00080 -0.00090 -0.00160 O18 0.00830 0.00490 0.00720 -0.00180 0.00050 -0.00050 O19 0.00830 0.00490 0.00740 0.00080 0.00110 -0.00030 O20 0.00810 0.00350 0.00460 -0.00030 0.00090 -0.00070 O21 0.00640 0.00480 0.00440 -0.00010 -0.00010 -0.00020 O22 0.00690 0.00530 0.00580 0.00000 0.00000 -0.00070 O23 0.00770 0.00640 0.00610 0.00010 -0.00060 -0.00020 O24 0.00860 0.00970 0.00620 -0.00180 0.00000 0.00090 O25 0.00770 0.01000 0.00680 0.00040 0.00040 0.00010 O26 0.00650 0.00410 0.00410 -0.00010 0.00060 -0.00020 O27 0.00790 0.00640 0.00590 0.00060 0.00040 -0.00120 O28 0.00940 0.00670 0.00690 0.00010 0.00130 -0.00020 O29 0.00600 0.00470 0.00440 0.00040 0.00090 0.00040 O30 0.00700 0.00510 0.00560 0.00070 0.00060 0.00050 O31 0.00850 0.00450 0.00580 0.00130 0.00140 0.00030 O32 0.00940 0.00790 0.00730 0.00190 0.00200 0.00080 O33 0.01080 0.01070 0.00620 -0.00280 0.00050 -0.00030 O34 0.00710 0.00500 0.00390 0.00030 0.00050 0.00060 O35 0.00630 0.00330 0.00650 0.00020 0.00050 0.00030 O36 0.01200 0.00520 0.00500 -0.00160 0.00000 0.00060 O37 0.00860 0.00530 0.00660 -0.00080 0.00120 -0.00070 O38 0.00850 0.00540 0.00570 -0.00140 0.00100 -0.00060 O39 0.00780 0.00500 0.00710 0.00100 0.00090 -0.00040 O40 0.00910 0.00460 0.00550 0.00060 0.00060 -0.00050