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: Jd0Ae100 ; _database_code_amcsd 0004448 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na Fe Si2 O6' _cell_length_a 9.6623 _cell_length_b 8.8000 _cell_length_c 5.2956 _cell_angle_alpha 90 _cell_angle_beta 107.579 _cell_angle_gamma 90 _cell_volume 429.248 _exptl_crystal_density_diffrn 3.575 _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 0.29610 0.25000 0.01160 Fe3+M1 0.00000 0.89921 0.25000 0.00490 SiT 0.29115 0.08942 0.23765 0.00490 O1 0.11460 0.07890 0.13930 0.00670 O2 0.35910 0.25560 0.30320 0.00970 O3 0.35260 0.00800 0.01460 0.00790 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 0.01320 0.01250 0.00620 0.00000 -0.00310 0.00000 Fe3+M1 0.00520 0.00460 0.00510 0.00000 0.00039 0.00000 SiT 0.00460 0.00470 0.00540 -0.00060 0.00060 -0.00022 O1 0.00520 0.00800 0.00700 -0.00010 0.00060 0.00110 O2 0.01070 0.00630 0.01250 -0.00330 0.00330 -0.00140 O3 0.00680 0.01070 0.00630 0.00000 0.00090 -0.00290