data_global
_chemical_name_mineral 'Diopside'
loop_
_publ_author_name
'Herd C D K'
'Peterson R C'
'Rossman G R'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 38 
_journal_year 2000
_journal_page_first 1193
_journal_page_last 1199
_publ_section_title
;
 Violet-colored diopside from Southern Baffin Island, Nunavut, Canada
;
_database_code_amcsd 0005694
_chemical_compound_source 'Southern Baffin Island, Nunavut, Canada'
_chemical_formula_sum 'Mg.86 Al.16 Fe.05 Ti.02 (Ca.96 Na.04) Si1.9 O6 H.06'
_cell_length_a 9.730
_cell_length_b 8.873
_cell_length_c 5.275
_cell_angle_alpha 90
_cell_angle_beta 105.95
_cell_angle_gamma 90
_cell_volume 437.881
_exptl_crystal_density_diffrn      3.304
_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
Mg1   0.00000   0.90800   0.25000   0.86000
Al1   0.00000   0.90800   0.25000   0.06000
Fe1   0.00000   0.90800   0.25000   0.05000
Ti1   0.00000   0.90800   0.25000   0.02000
Ca2   0.00000   0.30210   0.25000   0.96000
Na2   0.00000   0.30210   0.25000   0.04000
Si   0.28650   0.09339   0.22840   0.95000
Al   0.28650   0.09339   0.22840   0.05000
O1   0.11480   0.08650   0.14070   0.99000
O-H1   0.11480   0.08650   0.14070   0.01000
O2   0.36120   0.25140   0.31780   0.99000
O-H2   0.36120   0.25140   0.31780   0.01000
O3   0.35130   0.01770   0.99470   0.99000
O-H3   0.35130   0.01770   0.99470   0.01000
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
Mg1 0.00430 0.00520 0.00360 0.00000 0.00070 0.00000
Al1 0.00430 0.00520 0.00360 0.00000 0.00070 0.00000
Fe1 0.00430 0.00520 0.00360 0.00000 0.00070 0.00000
Ti1 0.00430 0.00520 0.00360 0.00000 0.00070 0.00000
Ca2 0.00970 0.00770 0.00550 0.00000 0.00060 0.00000
Na2 0.00970 0.00770 0.00550 0.00000 0.00060 0.00000
Si 0.00370 0.00560 0.00440 0.00010 0.00100 -0.00050
Al 0.00370 0.00560 0.00440 0.00010 0.00100 -0.00050
O1 0.00510 0.01030 0.00780 0.00080 0.00170 -0.00090
O-H1 0.00510 0.01030 0.00780 0.00080 0.00170 -0.00090
O2 0.01090 0.00750 0.00810 -0.00030 0.00250 0.00040
O-H2 0.01090 0.00750 0.00810 -0.00030 0.00250 0.00040
O3 0.00620 0.01020 0.00650 -0.00060 0.00120 -0.00280
O-H3 0.00620 0.01020 0.00650 -0.00060 0.00120 -0.00280