data_global _chemical_name_mineral 'Sapphirine' loop_ _publ_author_name 'Higgins J B' 'Ribbe P H' _journal_name_full 'Contributions to Mineralogy and Petrology' _journal_volume 68 _journal_year 1979 _journal_page_first 357 _journal_page_last 368 _publ_section_title ; A neutron and x-ray diffraction study of (Mg-Al)VI and (Si-Al)IV ordering monoclinic sapphirine Note: Data from x-ray diffraction, known as sapphirine II ; _database_code_amcsd 0012322 _chemical_compound_source 'Bekily, Madagasgar' _chemical_formula_sum 'Mg2.39 Al5.655 Si1.455 O10' _cell_length_a 11.286 _cell_length_b 14.438 _cell_length_c 9.957 _cell_angle_alpha 90 _cell_angle_beta 125.4 _cell_angle_gamma 90 _cell_volume 1322.517 _exptl_crystal_density_diffrn 4.134 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-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 0.00760 0.15840 0.13690 0.04000 0.00583 Mg2 -0.00880 0.15630 0.61340 0.06000 0.00659 Mg3 -0.00600 0.05660 0.37240 0.56000 0.00367 Mg4 -0.00260 0.05750 0.87320 1.00000 0.00583 Mg5 0.00860 0.36650 0.14260 1.00000 0.00481 Mg6 -0.00830 0.36510 0.60790 1.00000 0.00519 Mg7 0.00010 0.25680 0.87540 1.00000 0.00621 Mg8 0.25050 0.24960 0.87520 0.12000 0.00608 Al1 0.00760 0.15840 0.13690 0.96000 0.00583 Al2 -0.00880 0.15630 0.61340 0.94000 0.00659 Al3 -0.00600 0.05660 0.37240 0.44000 0.00367 Al4 -0.00260 0.05750 0.87320 1.00000 0.00583 Al5 0.00860 0.36650 0.14260 1.00000 0.00481 Al6 -0.00830 0.36510 0.60790 1.00000 0.00519 Al7 0.00010 0.25680 0.87540 1.00000 0.00621 Al8 0.25050 0.24960 0.87520 0.88000 0.00608 Al1 0.19770 0.55500 0.24700 0.92000 0.00760 Al2 0.20210 0.55280 0.75710 0.01000 0.00849 Al3 0.20200 0.44980 0.50540 0.51000 0.00633 Al4 0.19880 0.44130 0.00280 0.92000 0.00532 Al5 0.18800 0.75520 0.75540 1.00000 0.00545 Al6 0.18750 0.24590 0.50460 0.73000 0.00608 Si1 0.19770 0.55500 0.24700 0.08000 0.00760 Si2 0.20210 0.55280 0.75710 0.99000 0.00849 Si3 0.20200 0.44980 0.50540 0.49000 0.00633 Si4 0.19880 0.44130 0.00280 0.08000 0.00532 Si5 0.18800 0.75520 0.75540 1.00000 0.00545 Si6 0.18750 0.24590 0.50460 0.27000 0.00608 O1 0.12220 0.25550 0.11970 1.00000 0.00481 O2 0.12970 0.25190 0.63340 1.00000 0.00621 O3 0.12180 0.05880 0.12950 1.00000 0.00393 O4 0.11480 0.05730 0.62270 1.00000 0.00975 O5 0.11300 0.15710 0.36390 1.00000 0.00132 O6 0.10410 0.16820 0.84480 1.00000 0.00823 O7 0.10800 -0.05120 0.37070 1.00000 0.01153 O8 0.10560 -0.05800 0.86450 1.00000 0.01216 O9 0.37350 0.24920 0.11360 1.00000 0.01165 O10 0.37840 0.24580 0.62860 1.00000 0.00139 O11 0.35600 0.04070 0.12340 1.00000 0.00595 O12 0.36330 0.04240 0.62450 1.00000 0.00659 O13 0.38660 0.34330 0.38550 1.00000 0.00899 O14 0.39320 0.33220 0.89970 1.00000 0.00671 O15 0.36470 0.14790 0.35320 1.00000 0.00823 O16 0.37430 0.15520 0.87770 1.00000 0.00709 O17 0.13660 0.45760 0.12160 1.00000 0.01140 O18 0.14220 0.46410 0.62810 1.00000 0.00134 O19 0.13410 0.34910 0.39870 1.00000 0.00925 O20 0.12500 0.34390 0.87140 1.00000 0.00823