data_global _chemical_name_mineral 'Jadeite' loop_ _publ_author_name 'Nestola F' 'Tribaudino M' 'Ballaran T B' 'Liebske C' 'Bruno M' _journal_name_full 'American Mineralogist' _journal_volume 92 _journal_year 2007 _journal_page_first 1492 _journal_page_last 1501 _publ_section_title ; The crystal structures of pyroxenes along the jadeite - hedenbergite and jadeite - aegirine joins Sample: Jd74Ae26 ; _database_code_amcsd 0004446 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na (Al.74 Fe.26) Si2 O6' _cell_length_a 9.4781 _cell_length_b 8.6180 _cell_length_c 5.2449 _cell_angle_alpha 90 _cell_angle_beta 107.570 _cell_angle_gamma 90 _cell_volume 408.429 _exptl_crystal_density_diffrn 3.409 _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_occupancy _atom_site_U_iso_or_equiv NaM2 0.00000 0.30029 0.25000 1.00000 0.01140 AlM1 0.00000 0.90369 0.25000 0.74000 0.00494 Fe3+M1 0.00000 0.90369 0.25000 0.26000 0.00494 SiT 0.29055 0.09232 0.22978 1.00000 0.00443 O1 0.11032 0.07663 0.13030 1.00000 0.00630 O2 0.36029 0.26139 0.29520 1.00000 0.00780 O3 0.35324 0.00755 0.00750 1.00000 0.00680 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 0.01430 0.00760 0.00940 0.00000 -0.00080 0.00000 AlM1 0.00500 0.00470 0.00500 0.00000 0.00120 0.00000 Fe3+M1 0.00500 0.00470 0.00500 0.00000 0.00120 0.00000 SiT 0.00420 0.00460 0.00450 -0.00024 0.00125 -0.00023 O1 0.00460 0.00690 0.00700 0.00010 0.00140 -0.00010 O2 0.00940 0.00520 0.00850 -0.00190 0.00270 -0.00070 O3 0.00620 0.00850 0.00570 0.00010 0.00190 -0.00210