data_global
_chemical_name_mineral 'Hedenbergite'
loop_
_publ_author_name
'Heuer M'
'Huber A L'
'Bromiley G D'
'Fehr K T'
'Bente K'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 32 
_journal_year 2005
_journal_page_first 552
_journal_page_last 563
_publ_section_title
;
 Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6)
 solid solution series by X-ray single crystal diffraction
 Sample: hd10hk1a
;
_database_code_amcsd 0008998
_chemical_formula_sum 'Ca Fe Si2 O6'
_cell_length_a 9.8672
_cell_length_b 9.0469
_cell_length_c 5.2584
_cell_angle_alpha 90
_cell_angle_beta 104.794
_cell_angle_gamma 90
_cell_volume 453.844
_exptl_crystal_density_diffrn      3.631
_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
CaM2   0.00000   0.30034   0.25000
FeM1   0.00000   0.90742   0.25000
Si   0.28782   0.09250   0.23271
O1   0.11941   0.09020   0.15227
O2   0.36288   0.24625   0.32396
O3   0.35027   0.01981   0.99298
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CaM2 0.01223 0.01026 0.00927 0.00000 0.00011 0.00000
FeM1 0.00847 0.00832 0.00774 0.00000 0.00122 0.00000
Si 0.00685 0.00779 0.00650 -0.00032 0.00137 -0.00033
O1 0.00705 0.01168 0.00877 0.00003 0.00115 0.00003
O2 0.01347 0.00860 0.01159 -0.00281 0.00259 -0.00104
O3 0.00967 0.01276 0.00794 -0.00055 0.00247 -0.00260