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: Ae951, T = 298 K
;
_database_code_amcsd 0004214
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Na.951 Ca.049) Fe Si2 O6'
_cell_length_a 9.6554
_cell_length_b 8.7998
_cell_length_c 5.2900
_cell_angle_alpha 90
_cell_angle_beta 107.304
_cell_angle_gamma 90
_cell_volume 429.125
_exptl_crystal_density_diffrn      3.589
_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   0.29940   0.25000   0.95100   0.01340
Ca2   0.00000   0.29940   0.25000   0.04900   0.01340
Fe3+1   0.00000   0.89920   0.25000   0.95100   0.00340
Fe2+1   0.00000   0.89920   0.25000   0.04900   0.00340
Si   0.29050   0.08960   0.23520   1.00000   0.00270
O1   0.11440   0.07860   0.13810   1.00000   0.00440
O2   0.35860   0.25550   0.30190   1.00000   0.00770
O3   0.35200   0.00880   0.01110   1.00000   0.00560