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
 Fs65Wo35
;
_database_code_amcsd 0000457
_chemical_formula_sum 'Si2 Fe1.3 Ca.7 O6'
_cell_length_a 9.812
_cell_length_b 9.049
_cell_length_c 5.233
_cell_angle_alpha 90
_cell_angle_beta 105.3
_cell_angle_gamma 90
_cell_volume 448.164
_exptl_crystal_density_diffrn      3.747
_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
Si   0.29010   0.09100   0.23700   1.00000   0.00519
Fe   0.00000   0.90640   0.25000   1.00000   0.00557
Fe1   0.00000   0.29080   0.25000   0.30000   0.01659
Ca1   0.00000   0.29080   0.25000   0.70000   0.01659
O1   0.12070   0.08950   0.15260   1.00000   0.00798
O2   0.36580   0.24480   0.33170   1.00000   0.01393
O3   0.35050   0.02220  -0.00550   1.00000   0.00887
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
Si 0.00635 0.00498 0.00490 -0.00087 0.00266 -0.00116
Fe 0.00771 0.00415 0.00490 0.00000 0.00194 0.00000
Fe1 0.01134 0.03070 0.00645 0.00000 0.00024 0.00000
Ca1 0.01134 0.03070 0.00645 0.00000 0.00024 0.00000
O1 0.00953 0.00747 0.00723 0.00130 0.00266 0.00046
O2 0.01770 0.00954 0.01730 -0.00564 0.00944 -0.00509
O3 0.00817 0.01244 0.00632 0.00000 0.00194 -0.00324