data_global
_chemical_name_mineral 'Hedenbergite'
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: Hd21, T = 200 K
;
_database_code_amcsd 0004194
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Fe Si2 O6'
_cell_length_a 9.8395
_cell_length_b 9.0177
_cell_length_c 5.2425
_cell_angle_alpha 90
_cell_angle_beta 104.724
_cell_angle_gamma 90
_cell_volume 449.890
_exptl_crystal_density_diffrn      3.663
_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
Ca2   0.00000   0.30080   0.25000   0.00540
Fe1   0.00000   0.90790   0.25000   0.00350
Si   0.28780   0.09270   0.23220   0.00280
O1   0.11940   0.09070   0.15280   0.00510
O2   0.36290   0.24650   0.32370   0.00620
O3   0.35030   0.02020  -0.00780   0.00510