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 neutron, known as sapphirine II ; _database_code_amcsd 0012321 _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 0.00870 0.15830 0.13740 0.04000 0.00570 Mg2 -0.00800 0.15610 0.61400 0.06000 0.00583 Mg3 -0.00270 0.05630 0.37080 0.56000 0.00659 Mg4 0.00100 0.05720 0.87190 1.00000 0.00507 Mg5 0.00840 0.36640 0.14300 1.00000 0.00595 Mg6 -0.00750 0.36490 0.60960 1.00000 0.00798 Mg7 -0.00020 0.25710 0.87520 1.00000 0.00861 Mg8 0.25010 0.24970 0.87440 0.12000 0.00760 Al1 0.00870 0.15830 0.13740 0.96000 0.00570 Al2 -0.00800 0.15610 0.61400 0.94000 0.00583 Al3 -0.00270 0.05630 0.37080 0.44000 0.00659 Al4 0.00100 0.05720 0.87190 1.00000 0.00608 Al5 0.00840 0.36640 0.14300 1.00000 0.00595 Al6 -0.00750 0.36490 0.60960 1.00000 0.00798 Al7 -0.00020 0.25710 0.87520 1.00000 0.00861 Al8 0.25010 0.24970 0.87440 0.88000 0.00760 Al1 0.19900 0.55510 0.24570 0.92000 0.00747 Al2 0.20300 0.55300 0.75560 0.01000 0.01089 Al3 0.20120 0.44940 0.50700 0.51000 0.00798 Al4 0.19770 0.44100 0.00440 0.92000 0.00507 Al5 0.18720 0.75510 0.75480 1.00000 0.00583 Al6 0.18730 0.24600 0.50490 0.73000 0.00798 Si1 0.19900 0.55510 0.24570 0.08000 0.00747 Si2 0.20300 0.55300 0.75560 0.99000 0.01089 Si3 0.20120 0.44940 0.50700 0.49000 0.00798 Si4 0.19770 0.44100 0.00440 0.08000 0.00507 Si5 0.18720 0.75510 0.75480 1.00000 0.00583 Si6 0.18730 0.24600 0.50490 0.27000 0.00798 O1 0.12150 0.25480 0.11990 1.00000 0.00355 O2 0.12870 0.25140 0.63300 1.00000 0.00443 O3 0.11960 0.05800 0.12670 1.00000 0.00456 O4 0.11240 0.05680 0.61910 1.00000 0.00811 O5 0.11380 0.15700 0.36510 1.00000 0.01127 O6 0.10520 0.16750 0.84680 1.00000 0.00861 O7 0.11070 -0.05140 0.37380 1.00000 0.01064 O8 0.10900 -0.05760 0.86820 1.00000 0.01051 O9 0.37290 0.24900 0.11420 1.00000 0.01089 O10 0.37770 0.24550 0.62880 1.00000 0.01216 O11 0.35860 0.04020 0.12540 1.00000 0.00887 O12 0.36610 0.04190 0.62690 1.00000 0.00836 O13 0.38700 0.34390 0.38640 1.00000 0.00823 O14 0.39320 0.33330 0.89990 1.00000 0.00747 O15 0.36470 0.14860 0.35250 1.00000 0.00735 O16 0.37400 0.15500 0.87620 1.00000 0.00570 O17 0.13900 0.45640 0.12400 1.00000 0.00912 O18 0.14440 0.46260 0.63040 1.00000 0.01051 O19 0.13390 0.34950 0.39750 1.00000 0.01039 O20 0.12470 0.34460 0.87110 1.00000 0.00823