data_global
_chemical_name_mineral 'Jadeite'
loop_
_publ_author_name
'Oberti R'
'Caporuscio F A'
_journal_name_full 'American Mineralogist'
_journal_volume 76 
_journal_year 1991
_journal_page_first 1141
_journal_page_last 1152
_publ_section_title
;
 Crystal chemistry of clinopyroxenes from mantle eclogites: A study of the key
 role of the M2 site population by means of crystal-structure refinement
 sample SBB 2H, Di46Jd55, diopside - jadeite join
;
_database_code_amcsd 0001371
_chemical_formula_sum 'Al.68 Mg.37 Fe.03 (Na.55 Ca.45) Si1.92 O6'
_cell_length_a 9.545
_cell_length_b 8.713
_cell_length_c 5.246
_cell_angle_alpha 90
_cell_angle_beta 106.90
_cell_angle_gamma 90
_cell_volume 417.445
_exptl_crystal_density_diffrn      3.335
_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
Al1   0.00000   0.90610   0.25000   0.60000   0.00494
Mg1   0.00000   0.90610   0.25000   0.37000   0.00494
Fe1   0.00000   0.90610   0.25000   0.03000   0.00494
Na2   0.00000   0.30210   0.25000   0.55000   0.00975
Ca2   0.00000   0.30210   0.25000   0.45000   0.00975
Si   0.28840   0.09310   0.22690   0.96000   0.00431
Al   0.28840   0.09310   0.22690   0.04000   0.00431
O1   0.11120   0.07970   0.13240   1.00000   0.00925
O2   0.36040   0.25800   0.30390   1.00000   0.00925
O3   0.35240   0.01270  -0.00060   1.00000   0.00735