data_global _chemical_name_mineral 'Kyanite' loop_ _publ_author_name 'Yang H' 'Downs R T' 'Finger L W' 'Hazen R M' 'Prewitt C T' _journal_name_full 'American Mineralogist' _journal_volume 82 _journal_year 1997 _journal_page_first 467 _journal_page_last 474 _publ_section_title ; Compressibility and crystal structure of kyanite, Al2SiO5, at high pressure Sample: at P = 0.0 GPa, in air ; _database_code_amcsd 0001892 _chemical_formula_sum 'Al2 Si O5' _cell_length_a 7.1200 _cell_length_b 7.8479 _cell_length_c 5.5738 _cell_angle_alpha 89.974 _cell_angle_beta 101.117 _cell_angle_gamma 106.000 _cell_volume 293.306 _exptl_crystal_density_diffrn 3.670 _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 0.32533 0.70412 0.45812 Al2 0.29740 0.69882 0.95040 Al3 0.09980 0.38615 0.64043 Al4 0.11205 0.91750 0.16469 Si1 0.29625 0.06488 0.70657 Si2 0.29102 0.33168 0.18937 O1 0.10933 0.14685 0.12866 O2 0.12287 0.68535 0.18113 O3 0.27507 0.45443 0.95474 O4 0.28353 0.93570 0.93567 O5 0.10836 0.15210 0.66671 O6 0.12192 0.63063 0.63939 O7 0.28226 0.44512 0.42868 O8 0.29156 0.94684 0.46574 O9 0.50074 0.27519 0.24405 O10 0.50154 0.23099 0.75595 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 0.00326 0.00408 0.00308 0.00097 0.00074 0.00079 Al2 0.00385 0.00285 0.00317 0.00097 0.00091 0.00000 Al3 0.00358 0.00230 0.00408 0.00084 0.00095 0.00067 Al4 0.00383 0.00273 0.00417 0.00138 0.00104 0.00058 Si1 0.00260 0.00233 0.00331 0.00072 0.00091 0.00002 Si2 0.00278 0.00241 0.00296 0.00082 0.00050 0.00010 O1 0.00517 0.00345 0.00571 0.00100 0.00052 -0.00021 O2 0.00405 0.00276 0.00452 0.00102 0.00117 0.00044 O3 0.00512 0.00371 0.00455 0.00130 0.00058 0.00040 O4 0.00490 0.00351 0.00480 0.00169 0.00184 0.00069 O5 0.00369 0.00420 0.00518 0.00133 0.00161 0.00067 O6 0.00401 0.00385 0.00370 0.00138 0.00087 0.00004 O7 0.00499 0.00422 0.00438 0.00161 0.00174 -0.00044 O8 0.00533 0.00402 0.00435 0.00197 0.00091 -0.00021 O9 0.00403 0.00552 0.00424 0.00200 0.00115 0.00031 O10 0.00378 0.00474 0.00394 0.00200 0.00095 0.00029