data_global
_chemical_name_mineral 'Diopside'
loop_
_publ_author_name
'Finger L W'
'Ohashi Y'
_journal_name_full 'American Mineralogist'
_journal_volume 61 
_journal_year 1976
_journal_page_first 303
_journal_page_last 310
_publ_section_title
;
 The thermal expansion of diopside to 800 C and a refinement of the crystal
 structure at 700 C
 T = 700 C
;
_database_code_amcsd 0000517
_chemical_formula_sum 'Ca Mg Si2 O6'
_cell_length_a 9.804
_cell_length_b 9.030
_cell_length_c 5.275
_cell_angle_alpha 90
_cell_angle_beta 105.98
_cell_angle_gamma 90
_cell_volume 448.951
_exptl_crystal_density_diffrn      3.204
_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
Ca   0.00000   0.90670   0.25000
Mg   0.00000   0.30030   0.25000
Si   0.28640   0.09230   0.22990
O1   0.11670   0.08720   0.14170
O2   0.36170   0.24600   0.31660
O3   0.34930   0.01550   0.99780
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
Ca 0.00221 0.00165 0.00192 0.00000 0.00068 0.00000
Mg 0.00369 0.00178 0.00271 0.00000 0.00017 0.00000
Si 0.00144 0.00124 0.00178 -0.00013 0.00065 -0.00093
O1 0.00176 0.00211 0.00202 -0.00047 0.00061 -0.00070
O2 0.00315 0.00165 0.00287 -0.00086 0.00097 -0.00070
O3 0.00189 0.00240 0.00212 0.00013 0.00075 -0.00065