data_global
_chemical_name_mineral 'Aegirine'
loop_
_publ_author_name
'McCarthy A C'
'Downs R T'
'Thompson R M'
'Redhammer G J'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 1829
_journal_page_last 1837
_publ_section_title
;
 In situ high-pressure single-crystal X-ray study of aegirine, NaFe3+Si2O6,
 and the role of M1 size in clinopyroxene compressibility
 Note: Pressure = 9.76 GPa
;
_database_code_amcsd 0004765
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na Fe Si2 O6'
_cell_length_a 9.4220
_cell_length_b 8.5480
_cell_length_c 5.1597
_cell_angle_alpha 90
_cell_angle_beta 106.371
_cell_angle_gamma 90
_cell_volume 398.710
_exptl_crystal_density_diffrn      3.848
_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
Na   0.00000   0.30500   0.25000   0.01482
Fe   0.00000   0.90180   0.25000   0.01039
Si   0.29110   0.09180   0.23680   0.00975
O1   0.11490   0.08240   0.14120   0.00988
O2   0.35620   0.26150   0.31860   0.01191
O3   0.35570   0.01880   0.00320   0.01241