data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Armbruster T' 'Gnos E' _journal_name_full 'American Mineralogist' _journal_volume 85 _journal_year 2000 _journal_page_first 563 _journal_page_last 569 _publ_section_title ; P4/n and P4nc long-ranged ordering in low-temperature vesuvianites Sample: from Asbestos Quebec, Canada ; _database_code_amcsd 0002420 _chemical_formula_sum 'Si9 Al5 Mg Ca9.88 O39 H4 Fe' _cell_length_a 15.531 _cell_length_b 15.531 _cell_length_c 11.817 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2850.402 _exptl_crystal_density_diffrn 3.476 _symmetry_space_group_name_H-M 'P 4/n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+y,-x,-z' '1/2-y,x,z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '-y,1/2+x,-z' 'y,1/2-x,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 Si1a -0.25000 0.25000 0.00000 1.00000 0.00671 Si1b -0.25000 0.25000 0.50000 1.00000 0.00849 Si2a -0.04040 0.31870 0.13000 1.00000 0.00697 Si2b -0.04170 0.18010 0.37270 1.00000 0.00608 Si3a 0.08662 0.34900 -0.13390 1.00000 0.00709 Si3b 0.08040 0.15049 0.63670 1.00000 0.00671 Al1a 0.00000 0.00000 0.00000 1.00000 0.00697 Al1b -0.50000 0.00000 0.50000 1.00000 0.00608 Al2a -0.11350 0.12010 0.12540 0.50000 0.00785 Mg2a -0.11350 0.12010 0.12540 0.50000 0.00785 Al2b -0.38870 0.12250 0.37330 1.00000 0.00646 Ca1 -0.25000 0.25000 0.25010 0.88000 0.00798 Ca2a -0.04524 0.18824 -0.11935 1.00000 0.00811 Ca2b 0.19023 -0.04298 0.62120 1.00000 0.00823 Ca3a 0.09914 0.17886 0.12047 1.00000 0.01292 Ca3b -0.39629 -0.18512 -0.39542 1.00000 0.01241 O1a -0.22130 0.17230 0.08630 1.00000 0.00773 O1b -0.28160 0.17240 0.41440 1.00000 0.00887 O2a -0.11730 0.33860 0.22350 1.00000 0.00785 O2b -0.11750 0.15810 0.28130 1.00000 0.01001 O3a -0.04780 0.22160 0.07620 1.00000 0.00836 O3b -0.04890 0.27750 0.42460 1.00000 0.00861 O4a -0.06180 0.39360 0.03240 1.00000 0.00836 O4b -0.06240 0.10620 0.47230 1.00000 0.00836 O5a -0.01070 0.32740 -0.17680 1.00000 0.01153 O5b -0.01780 0.16820 0.68010 1.00000 0.00925 O6a 0.12490 0.27200 -0.05700 1.00000 0.01292 O6b 0.11460 0.22840 0.56210 1.00000 0.01216 O7a 0.05590 0.32550 0.18240 1.00000 0.01153 O7b 0.05560 0.17080 0.32660 1.00000 0.01039 O8a 0.09240 0.43890 -0.06470 1.00000 0.00849 O8b 0.08990 0.06090 0.56870 1.00000 0.00963 O9 0.14840 0.35850 -0.24950 1.00000 0.00975 O10a 0.25000 0.25000 0.12650 1.00000 0.01165 O10b -0.25000 -0.25000 -0.35790 1.00000 0.01646 O11a -0.00460 0.06030 0.13610 1.00000 0.01064 H11a -0.01800 0.02700 0.20300 1.00000 0.03002 O11b -0.49540 0.06270 0.36590 1.00000 0.01026 H11b -0.52800 0.05400 0.31200 1.00000 0.03002 CaX*4a 0.25000 0.25000 0.65070 1.00000 0.00925 FeY*3a 0.25000 0.25000 -0.03290 1.00000 0.00874 CaX*4b 0.25000 0.25000 -0.14900 1.00000 0.01001 FeX*3b 0.25000 0.25000 0.53880 1.00000 0.01001