data_global
_chemical_name_mineral 'Zircon'
loop_
_publ_author_name
'Kolesov B A'
'Geiger C A'
'Armbruster T'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 13 
_journal_year 2001
_journal_page_first 939
_journal_page_last 948
_publ_section_title
;
 The dynamic properties of zircon studied by single-crystal X-ray
 diffraction and Raman spectroscopy
;
_database_code_amcsd 0006906
_chemical_formula_sum 'Zr Si O4'
_cell_length_a 6.6039
_cell_length_b 6.6039
_cell_length_c 5.9783
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 260.723
_exptl_crystal_density_diffrn      4.670
_symmetry_space_group_name_H-M 'I 41/a m d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/4-y,3/4-x,1/4+z'
  '3/4-y,1/4-x,3/4+z'
  '1/4+y,3/4+x,1/4-z'
  '3/4+y,1/4+x,3/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4+x,1/4+z'
  '3/4-y,1/4+x,3/4+z'
  '1/2+x,-y,1/2+z'
  '+x,1/2-y,+z'
  '1/2-x,y,1/2-z'
  '-x,1/2+y,-z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/4+y,1/4+x,3/4+z'
  '3/4+y,3/4+x,1/4+z'
  '1/4-y,1/4-x,3/4-z'
  '3/4-y,3/4-x,1/4-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4-y,3/4+x,1/4-z'
  '1/4+y,1/4-x,3/4+z'
  '3/4+y,3/4-x,1/4+z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr   0.00000   0.75000   0.12500   0.00384
Si   0.00000   0.75000   0.62500   0.00404
O   0.00000   0.06586   0.19533   0.00656
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
Zr 0.00364 0.00364 0.00427 0.00000 0.00000 0.00000
Si 0.00402 0.00402 0.00410 0.00000 0.00000 0.00000
O 0.00930 0.00450 0.00580 0.00000 0.00000 -0.00080