data_global
_chemical_name_mineral 'Hedenbergite'
loop_
_publ_author_name
'Zhang L'
'Ahsbahs H'
'Hafner S S'
'Kutoglu A'
_journal_name_full 'American Mineralogist'
_journal_volume 82 
_journal_year 1997
_journal_page_first 245
_journal_page_last 258
_publ_section_title
;
 Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa
 Sample: at P = 7.6 GPa
 Note: cell parameters obtained by linear regression
;
_database_code_amcsd 0001870
_chemical_formula_sum 'Ca Fe Si2 O6'
_cell_length_a 9.686
_cell_length_b 8.789
_cell_length_c 5.141
_cell_angle_alpha 90
_cell_angle_beta 103.89
_cell_angle_gamma 90
_cell_volume 424.857
_exptl_crystal_density_diffrn      3.879
_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
Ca   0.00000   0.30423   0.25000   0.00633
Fe   0.00000   0.90987   0.25000   0.00494
Si   0.28779   0.09454   0.23074   0.00481
O1   0.11919   0.09226   0.15276   0.00798
O2   0.36074   0.25155   0.32893   0.00988
O3   0.35303   0.02516   0.98511   0.00798