data_global _chemical_name_mineral 'Jadeite' loop_ _publ_author_name 'McCarthy A C' 'Downs R T' 'Thompson R M' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 198 _journal_page_last 209 _publ_section_title ; Compressibility trends of the clinopyroxenes, and in-situ high-pressure single-crystal X-ray diffraction study of jadeite Sample: Room Conditions, P = 0.0001 GPa ; _database_code_amcsd 0004505 _chemical_compound_source 'Clear Creek, San Benito County, California' _chemical_formula_sum 'Na Al Si2 O6' _cell_length_a 9.4242 _cell_length_b 8.5657 _cell_length_c 5.2242 _cell_angle_alpha 90 _cell_angle_beta 107.578 _cell_angle_gamma 90 _cell_volume 402.031 _exptl_crystal_density_diffrn 3.340 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv NaM2 0.00000 0.30060 0.25000 0.01653 AlM1 0.00000 0.90601 0.25000 0.00945 Si 0.29063 0.09334 0.22786 0.00928 O1 0.10930 0.07590 0.12800 0.01044 O2 0.36110 0.26340 0.29290 0.01235 O3 0.35370 0.00710 0.00570 0.01184 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 NaM2 0.01766 0.01557 0.01370 0.00000 0.00077 0.00000 AlM1 0.00806 0.01204 0.00800 0.00000 0.00206 0.00000 Si 0.00773 0.01189 0.00804 -0.00027 0.00213 -0.00011 O1 0.00846 0.01386 0.00870 -0.00023 0.00211 0.00030 O2 0.01161 0.01390 0.01167 -0.00144 0.00372 -0.00067 O3 0.01018 0.01543 0.00979 0.00012 0.00281 -0.00136