data_global _chemical_name_mineral 'Serendibite' loop_ _publ_author_name 'Van Derveer D G' 'Swihart G H' 'Sen Gupta P K' 'Grew E S' _journal_name_full 'American Mineralogist' _journal_volume 78 _journal_year 1993 _journal_page_first 195 _journal_page_last 203 _publ_section_title ; Cation occupancies in serendibite: A crystal structure study Sample from Johnsburg, New York Displacement parameters obtained from ICSD ; _database_code_amcsd 0001546 _chemical_formula_sum 'B1.632 Si3.368 Al5 Mg2 (Ca1.598 Na.402) O20' _cell_length_a 10.010 _cell_length_b 10.393 _cell_length_c 8.631 _cell_angle_alpha 106.37 _cell_angle_beta 96.10 _cell_angle_gamma 124.38 _cell_volume 669.890 _exptl_crystal_density_diffrn 3.416 _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_occupancy B1 0.46510 0.23570 0.33040 0.65200 Si1 0.46510 0.23570 0.33040 0.34800 Si2 0.98393 0.22828 0.34086 1.00000 Al3 0.78569 0.34446 0.23325 1.00000 B4 0.26880 0.32900 0.21970 0.98000 Si4 0.26880 0.32900 0.21970 0.02000 Si5 0.64333 0.94317 0.44362 1.00000 Si6 0.35610 0.55441 0.05422 1.00000 Al1 0.00000 0.00000 0.50000 1.00000 Al2 0.00000 0.50000 0.00000 1.00000 Al3 0.31197 0.85596 0.17246 1.00000 Al4 0.77752 0.82192 0.14551 1.00000 Mg5 0.09481 0.94392 0.06251 1.00000 Mg6 0.59383 0.93901 0.05623 1.00000 Al7 0.99816 0.74020 0.25928 1.00000 Ca8 0.21564 0.62437 0.39800 0.77500 Na8 0.21564 0.62437 0.39800 0.22500 Ca9 0.64732 0.60051 0.38263 0.82300 Na9 0.64732 0.60051 0.38263 0.17700 O1 0.35310 0.06470 0.17360 1.00000 O2 0.84480 0.04960 0.16820 1.00000 O3 0.54090 0.95300 0.28900 1.00000 O4 0.01430 0.93360 0.27750 1.00000 O5 0.24090 0.86840 0.38180 1.00000 O6 0.76230 0.88190 0.38300 1.00000 O7 0.48990 0.20960 0.49480 1.00000 O8 0.95730 0.78810 0.48250 1.00000 O9 0.90040 0.32590 0.38020 1.00000 O10 0.38390 0.32540 0.34500 1.00000 O11 0.65160 0.16330 0.04620 1.00000 O12 0.16100 0.17600 0.06180 1.00000 O13 0.53620 0.71010 0.04880 1.00000 O14 0.06860 0.72600 0.06460 1.00000 O15 0.24070 0.61560 0.11680 1.00000 O16 0.75330 0.61290 0.13500 1.00000 O17 0.38930 0.48670 0.19310 1.00000 O18 0.95200 0.52590 0.21580 1.00000 O19 0.16550 0.35860 0.31250 1.00000 O20 0.65580 0.36800 0.33330 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 B1 0.00970 0.00810 0.00610 0.00660 0.00230 0.00280 Si1 0.00970 0.00810 0.00610 0.00660 0.00230 0.00280 Si2 0.00690 0.00700 0.00620 0.00420 0.00180 0.00290 Al3 0.00630 0.00550 0.00550 0.00370 0.00210 0.00270 B4 0.00580 0.00650 0.00760 0.00270 0.00200 0.00380 Si4 0.00580 0.00650 0.00760 0.00270 0.00200 0.00380 Si5 0.00770 0.00750 0.00790 0.00480 0.00270 0.00190 Si6 0.00650 0.00600 0.00560 0.00400 0.00220 0.00220 Al1 0.00630 0.00580 0.00500 0.00410 0.00180 0.00210 Al2 0.00590 0.00540 0.00540 0.00350 0.00210 0.00190 Al3 0.00630 0.00810 0.00630 0.00480 0.00250 0.00320 Al4 0.00790 0.00880 0.00830 0.00550 0.00330 0.00410 Mg5 0.00420 0.00610 0.00550 0.00370 0.00280 0.00420 Mg6 0.00440 0.00660 0.00760 0.00370 0.00270 0.00440 Al7 0.00660 0.00560 0.00600 0.00400 0.00250 0.00250 Ca8 0.01000 0.00970 0.00850 0.00670 0.00400 0.00450 Na8 0.01000 0.00970 0.00850 0.00670 0.00400 0.00450 Ca9 0.00620 0.01050 0.01070 0.00400 0.00290 0.00520 Na9 0.00620 0.01050 0.01070 0.00400 0.00290 0.00520 O1 0.00990 0.01060 0.01090 0.00700 0.00270 0.00390 O2 0.01050 0.01000 0.00740 0.00710 0.00280 0.00350 O3 0.01300 0.01160 0.01290 0.00710 0.00450 0.00170 O4 0.00800 0.00770 0.00700 0.00440 0.00330 0.00290 O5 0.00940 0.00940 0.00920 0.00560 0.00130 0.00260 O6 0.00720 0.00910 0.01050 0.00480 0.00240 0.00400 O7 0.01280 0.01060 0.01310 0.00640 0.00770 0.00630 O8 0.00800 0.00810 0.00910 0.00490 0.00230 0.00410 O9 0.01540 0.01010 0.00890 0.00930 0.00330 0.00400 O10 0.00970 0.00970 0.01000 0.00500 0.00150 0.00440 O11 0.00870 0.00980 0.01230 0.00580 0.00400 0.00460 O12 0.00850 0.00820 0.00850 0.00510 0.00010 0.00150 O13 0.01270 0.00970 0.01080 0.00740 0.00520 0.00380 O14 0.00940 0.00810 0.00760 0.00540 0.00340 0.00350 O15 0.00850 0.01070 0.00890 0.00690 0.00310 0.00370 O16 0.00890 0.01000 0.00750 0.00500 0.00230 0.00090 O17 0.01030 0.00840 0.00880 0.00580 0.00430 0.00510 O18 0.01100 0.01060 0.00880 0.00670 0.00290 0.00430 O19 0.01010 0.01000 0.01180 0.00530 0.00670 0.00390 O20 0.01980 0.01840 0.00990 0.01480 0.00640 0.00520