data_global
_chemical_name_mineral 'Hedenbergite'
loop_
_publ_author_name
'Abdu Y A'
'Hawthorne F C'
_journal_name_full 'American Mineralogist'
_journal_volume 98 
_journal_year 2013
_journal_page_first 1227
_journal_page_last 1234
_publ_section_title
;
 Local structure in C2/c clinopyroxenes on the hedenbergite (CaFeSi2O6)-
 ferrosilite (Fe2Si2O6) join: A new interpretation for the Mossbauer spectra
 of Ca-rich C2/c clinopyroxenes and implications for pyroxene exsolution
 Note split-M2-O2-O3 model
 Sample: Hd50Fs50
;
_database_code_amcsd 0019861
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe1.5 Ca.5 Si2 O6'
_cell_length_a 9.793
_cell_length_b 9.078
_cell_length_c 5.238
_cell_angle_alpha 90
_cell_angle_beta 106.27
_cell_angle_gamma 90
_cell_volume 447.014
_exptl_crystal_density_diffrn      3.804
_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
FeM1   0.00000   0.90516   0.25000   1.00000   0.00920
FeM2   0.00000   0.29760   0.25000   0.50000   0.01250
CaM2*   0.00000   0.26300   0.25000   0.50000   0.01250
SiT   0.29328   0.08959   0.24272   1.00000   0.00871
O1   0.12169   0.08959   0.15350   1.00000   0.01030
O2*   0.36060   0.24630   0.32000   0.50000   0.01060
O2**   0.38060   0.23720   0.37300   0.50000   0.01060
O3*   0.35200   0.01360   0.00420   0.50000   0.00820
O3**   0.35110   0.03940  -0.01150   0.50000   0.00820