data_global
_chemical_name_mineral 'Diopside-ferrian'
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: fts10/#3
;
_database_code_amcsd 0006721
_chemical_formula_sum 'Ca Mg.906 Fe.194 Si1.9 O6'
_cell_length_a 9.7578
_cell_length_b 8.9226
_cell_length_c 5.2639
_cell_angle_alpha 90
_cell_angle_beta 105.886
_cell_angle_gamma 90
_cell_volume 440.798
_exptl_crystal_density_diffrn      3.350
_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   0.30170   0.25000   1.00000   0.00659
MgM1   0.00000   0.90820   0.25000   0.90600   0.00519
FeM1   0.00000   0.90820   0.25000   0.09400   0.00519
SiT   0.28590   0.09380   0.22820   0.95000   0.00583
FeT   0.28590   0.09380   0.22820   0.05000   0.00583
O1   0.11690   0.08760   0.14230   1.00000   0.00355
O2   0.36170   0.24940   0.32020   1.00000   0.00633
O3   0.35110   0.01870   0.99660   1.00000   0.00760