data_global _chemical_name_mineral 'Aegirine' 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: Jd35Ae65 ; _database_code_amcsd 0004447 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na (Al.35 Fe.65) Si2 O6' _cell_length_a 9.5663 _cell_length_b 8.7040 _cell_length_c 5.2733 _cell_angle_alpha 90 _cell_angle_beta 107.600 _cell_angle_gamma 90 _cell_volume 418.529 _exptl_crystal_density_diffrn 3.506 _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 0.29844 0.25000 1.00000 0.01180 AlM1 0.00000 0.90134 0.25000 0.35000 0.00542 Fe3+M1 0.00000 0.90134 0.25000 0.65000 0.00542 SiT 0.29075 0.09083 0.23362 1.00000 0.00500 O1 0.11233 0.07785 0.13450 1.00000 0.00780 O2 0.35929 0.25862 0.29920 1.00000 0.00960 O3 0.35289 0.00802 0.01110 1.00000 0.00780 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 0.01400 0.00950 0.00860 0.00000 -0.00140 0.00000 AlM1 0.00530 0.00530 0.00540 0.00000 0.00117 0.00000 Fe3+M1 0.00530 0.00530 0.00540 0.00000 0.00117 0.00000 SiT 0.00460 0.00530 0.00510 -0.00007 0.00150 -0.00021 O1 0.00520 0.00860 0.00940 0.00060 0.00180 -0.00020 O2 0.01180 0.00610 0.01090 -0.00200 0.00330 -0.00100 O3 0.00650 0.01040 0.00640 0.00080 0.00180 -0.00210