data_global
_chemical_name_mineral 'Hedenbergite'
loop_
_publ_author_name
'Nestola F'
'Tribaudino M'
'Ballaran T B'
'Liebske C'
'Bruno M'
_journal_name_full 'American Mineralogist'
_journal_volume 92 
_journal_year 2007
_journal_page_first 1492
_journal_page_last 1501
_publ_section_title
;
 The crystal structures of pyroxenes along the jadeite - hedenbergite and
 jadeite - aegirine joins
 Sample: Jd24Hde76
;
_database_code_amcsd 0004450
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Na.24 Ca.76) (Al.24 Fe.76) Si2 O6'
_cell_length_a 9.7340
_cell_length_b 8.9103
_cell_length_c 5.2682
_cell_angle_alpha 90
_cell_angle_beta 105.904
_cell_angle_gamma 90
_cell_volume 439.436
_exptl_crystal_density_diffrn      3.583
_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
NaM2   0.00000   0.30061   0.25000   0.24000   0.01140
CaM2   0.00000   0.30061   0.25000   0.76000   0.01140
AlM1   0.00000   0.90603   0.25000   0.24000   0.00750
Fe2+M1   0.00000   0.90603   0.25000   0.76000   0.00750
SiT   0.28782   0.09199   0.23170   1.00000   0.00690
O1   0.11650   0.08530   0.14510   1.00000   0.01420
O2   0.36090   0.25100   0.31660   1.00000   0.01360
O3   0.35100   0.01600  -0.00160   1.00000   0.00990
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
NaM2 0.01370 0.00900 0.00920 0.00000 -0.00050 0.00000
CaM2 0.01370 0.00900 0.00920 0.00000 -0.00050 0.00000
AlM1 0.00740 0.00730 0.00710 0.00000 0.00090 0.00000
Fe2+M1 0.00740 0.00730 0.00710 0.00000 0.00090 0.00000
SiT 0.00640 0.00820 0.00600 0.00020 0.00170 -0.00060
O1 0.00950 0.02030 0.01290 0.00160 0.00310 -0.00280
O2 0.02010 0.00910 0.01120 -0.00070 0.00350 -0.00060
O3 0.00940 0.01280 0.00760 0.00020 0.00260 -0.00270