data_global
_chemical_name_mineral 'Diopside'
loop_
_publ_author_name
'Bindi L'
'Safonov O G'
'Litvin Y A'
'Perchuk L L'
'Menchetti S'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 14 
_journal_year 2002
_journal_page_first 929
_journal_page_last 934
_publ_section_title
;
 Ultrahigh potassium content in the clinopyroxene structure:
 an X-ray single-crystal study
 Sample: K1
;
_database_code_amcsd 0006947
_chemical_formula_sum 'Ca.752 Mg.749 K.23 Al.301 Si1.968 O6'
_cell_length_a 9.803
_cell_length_b 8.985
_cell_length_c 5.263
_cell_angle_alpha 90
_cell_angle_beta 105.69
_cell_angle_gamma 90
_cell_volume 446.292
_exptl_crystal_density_diffrn      3.226
_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   0.29894   0.25000   0.75200   0.01121
MgM2   0.00000   0.29894   0.25000   0.01800   0.01121
KM2   0.00000   0.29894   0.25000   0.23000   0.01121
MgM1   0.00000   0.90387   0.25000   0.73100   0.00717
AlM1   0.00000   0.90387   0.25000   0.26900   0.00717
SiT   0.28892   0.09163   0.23494   0.98400   0.00633
AlT   0.28892   0.09163   0.23494   0.01600   0.00633
O1   0.11496   0.08716   0.15053   1.00000   0.01014
O2   0.36175   0.24918   0.32099   1.00000   0.01235
O3   0.32847   0.02757   0.97953   1.00000   0.00994
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
CaM2 0.01104 0.01171 0.00718 0.00000 -0.00387 0.00000
MgM2 0.01104 0.01171 0.00718 0.00000 -0.00387 0.00000
KM2 0.01104 0.01171 0.00718 0.00000 -0.00387 0.00000
MgM1 0.00680 0.00770 0.00641 0.00000 0.00079 0.00000
AlM1 0.00680 0.00770 0.00641 0.00000 0.00079 0.00000
SiT 0.00610 0.00727 0.00562 -0.00126 0.00159 0.00027
AlT 0.00610 0.00727 0.00562 -0.00126 0.00159 0.00027
O1 0.00702 0.01338 0.00987 0.00083 0.00201 0.00081
O2 0.01492 0.00917 0.01316 -0.00844 0.00412 -0.00031
O3 0.00882 0.01357 0.00762 -0.00009 0.00253 -0.00566