data_global
_chemical_name_mineral 'Diopside'
loop_
_publ_author_name
'Nazzareni S'
'Molin G'
'Skogby H'
'Dal Negro A'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 16 
_journal_year 2004
_journal_page_first 443
_journal_page_last 449
_publ_section_title
;
 Crystal chemistry of Ti3+-Ti4+-bearing synthetic diopsides
 Sample: Di81a
;
_database_code_amcsd 0007070
_chemical_formula_sum 'Ca.872 Na.118 Mg.906 Ti.138 Si1.94 B.028 O6'
_cell_length_a 9.747
_cell_length_b 8.922
_cell_length_c 5.278
_cell_angle_alpha 90
_cell_angle_beta 106.10
_cell_angle_gamma 90
_cell_volume 440.987
_exptl_crystal_density_diffrn      3.270
_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
Ca2   0.00000   0.30170   0.25000   0.87200   0.01080
Na2   0.00000   0.30170   0.25000   0.11800   0.01080
Mg1   0.00000   0.90647   0.25000   0.90600   0.00690
Ti3+1   0.00000   0.90647   0.25000   0.07800   0.00690
Ti4+1   0.00000   0.90647   0.25000   0.02200   0.00690
Si   0.28686   0.09291   0.23000   0.97000   0.00600
Ti4+   0.28686   0.09291   0.23000   0.01900   0.00600
B   0.28686   0.09291   0.23000   0.01400   0.00600
O1   0.11546   0.08630   0.14200   1.00000   0.00720
O2   0.36119   0.25050   0.31680   1.00000   0.00960
O3   0.35071   0.01680   0.99740   1.00000   0.00900