data_global _chemical_name_mineral 'Aegirine' loop_ _publ_author_name 'Redhammer G J' 'Amthauer G' 'Roth G' 'Tippelt G' 'Lottermoser W' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 1271 _journal_page_last 1292 _publ_section_title ; Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution Sample: Ae851 ; _database_code_amcsd 0004212 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Na.851 Ca.149) Fe Si2 O6' _cell_length_a 9.6654 _cell_length_b 8.8184 _cell_length_c 5.2805 _cell_angle_alpha 90 _cell_angle_beta 106.976 _cell_angle_gamma 90 _cell_volume 430.464 _exptl_crystal_density_diffrn 3.604 _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 Na2 0.00000 0.30010 0.25000 0.85100 0.01270 Ca2 0.00000 0.30010 0.25000 0.14900 0.01270 Fe3+1 0.00000 0.89970 0.25000 0.85100 0.00460 Fe2+1 0.00000 0.89970 0.25000 0.14900 0.00460 Si 0.29000 0.08990 0.23460 1.00000 0.00360 O1 0.11470 0.07940 0.13920 1.00000 0.00590 O2 0.35870 0.25480 0.30380 1.00000 0.00900 O3 0.35180 0.00990 0.00880 1.00000 0.00710