data_global
_chemical_name_mineral 'Hedenbergite'
loop_
_publ_author_name
'Ohashi Y'
'Burnham C W'
'Finger L W'
_journal_name_full 'American Mineralogist'
_journal_volume 60 
_journal_year 1975
_journal_page_first 423
_journal_page_last 434
_publ_section_title
;
 The effect of Ca-Fe substitution on the clinopyroxene crystal structure
 Fs75Wo25
;
_database_code_amcsd 0000458
_chemical_formula_sum 'Fe1.5 Ca.5 Si2 O6'
_cell_length_a 9.781
_cell_length_b 9.072
_cell_length_c 5.246
_cell_angle_alpha 90
_cell_angle_beta 106.6
_cell_angle_gamma 90
_cell_volume 446.094
_exptl_crystal_density_diffrn      3.811
_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
Fe1   0.00000   0.90470   0.25000   1.00000   0.01013
Fe2   0.00000   0.27470   0.25000   0.50000   0.02343
Ca   0.00000   0.27470   0.25000   0.50000   0.02343
Si   0.29360   0.08980   0.24340   1.00000   0.00950
O1   0.12070   0.08930   0.15170   1.00000   0.01039
O2   0.37060   0.24260   0.34960   1.00000   0.02216
O3   0.35200   0.02550  -0.00430   1.00000   0.01596
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
Fe1 0.00801 0.00792 0.01319 -0.00043 0.00454 0.00000
Fe2 0.00846 0.01001 0.01165 0.00000 0.00286 0.00000
Ca 0.01157 0.04169 0.01344 0.00000 -0.00167 0.00000
Si 0.01157 0.04169 0.01344 0.00000 -0.00167 0.00000
O1 0.00890 0.00959 0.01447 0.00043 0.00573 -0.00578
O2 0.01602 0.01001 0.04545 -0.00258 0.01671 -0.00277
O3 0.00935 0.02418 0.01421 0.00302 0.00310 -0.00670