data_global _chemical_name_mineral 'Kyanite' loop_ _publ_author_name 'Winter J K' 'Ghose S' _journal_name_full 'American Mineralogist' _journal_volume 64 _journal_year 1979 _journal_page_first 573 _journal_page_last 586 _publ_section_title ; Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 polymorphs T = 400 deg C ; _database_code_amcsd 0000734 _chemical_formula_sum 'Al2 Si O5' _cell_length_a 7.1423 _cell_length_b 7.8724 _cell_length_c 5.5968 _cell_angle_alpha 89.94 _cell_angle_beta 101.18 _cell_angle_gamma 105.99 _cell_volume 296.317 _exptl_crystal_density_diffrn 3.632 _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 Al1 0.32590 0.70410 0.45840 Al2 0.29760 0.69900 0.95050 Al3 0.10000 0.38590 0.64030 Al4 0.11270 0.91810 0.16550 Si1 0.29610 0.06510 0.70680 Si2 0.29090 0.33150 0.18920 O1 0.11000 0.14660 0.12920 O2 0.12370 0.68620 0.18190 O3 0.27450 0.45460 0.95570 O4 0.28280 0.93530 0.93450 O5 0.10900 0.15230 0.66730 O6 0.12270 0.63000 0.63880 O7 0.28190 0.44430 0.42810 O8 0.29150 0.94790 0.46650 O9 0.50040 0.27550 0.24450 O10 0.50140 0.23050 0.75510 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 Al1 0.00642 0.01186 0.00944 0.00283 -0.00056 0.00105 Al2 0.00917 0.00868 0.00959 0.00412 -0.00037 -0.00042 Al3 0.00825 0.00752 0.01233 0.00335 0.00019 0.00105 Al4 0.00848 0.00781 0.01203 0.00412 0.00000 0.00147 Si1 0.00527 0.00665 0.00990 0.00257 -0.00037 -0.00021 Si2 0.00573 0.00665 0.00914 0.00283 -0.00112 -0.00042 O1 0.00894 0.00810 0.01431 0.00206 -0.00149 0.00021 O2 0.00802 0.00868 0.01035 0.00335 -0.00037 0.00063 O3 0.01100 0.00955 0.01218 0.00386 -0.00112 0.00210 O4 0.01100 0.00955 0.01309 0.00489 0.00149 0.00336 O5 0.00939 0.01041 0.01340 0.00566 0.00112 0.00168 O6 0.00779 0.00897 0.01020 0.00360 -0.00075 -0.00042 O7 0.01077 0.01070 0.01279 0.00438 0.00149 0.00000 O8 0.01054 0.01157 0.01096 0.00489 -0.00093 -0.00168 O9 0.00962 0.01244 0.01142 0.00592 -0.00019 0.00105 O10 0.00917 0.00983 0.01233 0.00180 0.00075 0.00021