data_global
_chemical_name_mineral 'Diopside'
loop_
_publ_author_name
'Mills S J'
'Groat L A'
_journal_name_full 'Australian Journal of Mineralogy'
_journal_volume 14 
_journal_year 2008
_journal_page_first 43
_journal_page_last 45
_publ_section_title
;
 The crystal structure of yellow aegirine-augite from Mount Anakie, Victoria
;
_database_code_amcsd 0017815
_chemical_compound_source 'Mount Anakie, Victoria, Australia'
_chemical_formula_sum '(Ca.58 Na.42) Mg.5 Fe.5 Si2 O6'
_cell_length_a 9.663
_cell_length_b 8.813
_cell_length_c 5.2184
_cell_angle_alpha 90
_cell_angle_beta 106.40
_cell_angle_gamma 90
_cell_volume 426.318
_exptl_crystal_density_diffrn      3.508
_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   0.30145   0.25000   0.58000   0.01050
NaM2   0.00000   0.30145   0.25000   0.42000   0.01050
MgM1   0.00000   0.90291   0.25000   0.50000   0.00730
Fe2+M1   0.00000   0.90291   0.25000   0.08000   0.00730
Fe3+M1   0.00000   0.90291   0.25000   0.42000   0.00730
Si   0.28799   0.09194   0.23092   1.00000   0.00570
O1   0.11450   0.08341   0.14010   1.00000   0.00920
O2   0.35990   0.25280   0.31120   1.00000   0.01080
O3   0.35117   0.01450   0.00090   1.00000   0.00950
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 0.01300 0.00730 0.00770 0.00000 -0.00240 0.00000
NaM2 0.01300 0.00730 0.00770 0.00000 -0.00240 0.00000
MgM1 0.00660 0.00760 0.00660 0.00000 0.00030 0.00000
Fe2+M1 0.00660 0.00760 0.00660 0.00000 0.00030 0.00000
Fe3+M1 0.00660 0.00760 0.00660 0.00000 0.00030 0.00000
Si 0.00570 0.00550 0.00530 -0.00059 0.00060 -0.00021
O1 0.00860 0.01070 0.00780 -0.00010 0.00150 -0.00010
O2 0.01380 0.00750 0.01050 -0.00350 0.00250 -0.00100
O3 0.00820 0.01140 0.00790 -0.00080 0.00040 -0.00320