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: fts15/#2
;
_database_code_amcsd 0006722
_chemical_formula_sum 'Ca Mg.857 Fe.267 Si1.876 O6'
_cell_length_a 9.7646
_cell_length_b 8.9200
_cell_length_c 5.2709
_cell_angle_alpha 90
_cell_angle_beta 105.889
_cell_angle_gamma 90
_cell_volume 441.556
_exptl_crystal_density_diffrn      3.377
_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   0.30230   0.25000   1.00000   0.00380
MgM1   0.00000   0.90740   0.25000   0.85700   0.00431
FeM1   0.00000   0.90740   0.25000   0.14300   0.00431
SiT   0.28600   0.09380   0.22750   0.93800   0.00646
FeT   0.28600   0.09380   0.22750   0.06200   0.00646
O1   0.11660   0.08820   0.14250   1.00000   0.00380
O2   0.36150   0.25050   0.32120   1.00000   0.01013
O3   0.35200   0.02050   0.99680   1.00000   0.00633