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: Jd0Hd100
;
_database_code_amcsd 0004451
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca.99 Fe1.01 Si2 O6'
_cell_length_a 9.8447
_cell_length_b 9.0234
_cell_length_c 5.2509
_cell_angle_alpha 90
_cell_angle_beta 104.862
_cell_angle_gamma 90
_cell_volume 450.847
_exptl_crystal_density_diffrn      3.657
_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
CaM2   0.00000   0.30034   0.25000   0.99000   0.00873
FeM2*   0.00000   0.24200   0.25000   0.01000   0.00650
Fe2+M1   0.00000   0.90741   0.25000   1.00000   0.00635
SiT   0.28786   0.09244   0.23259   1.00000   0.00500
O1   0.11940   0.09010   0.15190   1.00000   0.00740
O2   0.36300   0.24650   0.32370   1.00000   0.00970
O3   0.35020   0.01980  -0.00660   1.00000   0.00790
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 0.01040 0.00730 0.00730 0.00000 0.00010 0.00000
Fe2+M1 0.00670 0.00580 0.00630 0.00000 0.00110 0.00000
SiT 0.00500 0.00520 0.00480 -0.00020 0.00120 -0.00040
O1 0.00560 0.00930 0.00720 0.00010 0.00160 0.00000
O2 0.01220 0.00680 0.00960 0.00290 0.00190 -0.00100
O3 0.00670 0.01000 0.00700 -0.00010 0.00170 -0.00240