data_global
_chemical_name_mineral 'Diopside'
loop_
_publ_author_name
'Redhammer G J'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 10 
_journal_year 1998
_journal_page_first 439
_journal_page_last 452
_publ_section_title
;
 Mossbauer spectroscopy and Rietveld refinement on synthetic
 ferri-Tschermak's molecule CaFe3+(Fe3+Si)O6 substituted diopside
 Sample: fts6/#2
;
_database_code_amcsd 0006719
_chemical_formula_sum 'Ca Mg.943 Fe.13 Si1.927 O6'
_cell_length_a 9.7433
_cell_length_b 8.9410
_cell_length_c 5.2511
_cell_angle_alpha 90
_cell_angle_beta 105.936
_cell_angle_gamma 90
_cell_volume 439.869
_exptl_crystal_density_diffrn      3.328
_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   0.30090   0.25000   1.00000   0.00798
MgM1   0.00000   0.90720   0.25000   0.94300   0.00469
FeM1   0.00000   0.90720   0.25000   0.05700   0.00469
SiT   0.28620   0.09360   0.22900   0.96350   0.00443
FeT   0.28620   0.09360   0.22900   0.03650   0.00443
O1   0.11640   0.08740   0.14380   1.00000   0.00646
O2   0.36170   0.24810   0.31740   1.00000   0.00823
O3   0.35050   0.01690   0.99330   1.00000   0.00709