#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/55/9005518.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9005518
loop_
_publ_author_name
'Kolesov, B. A.'
'Geiger, C. A.'
'Armbruster, T.'
_publ_section_title
;
 The dynamic properties of zircon studied by single-crystal X-ray
 diffraction and Raman spectroscopy
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              939
_journal_page_last               948
_journal_paper_doi               10.1127/0935-1221/2001/0013-0939
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'O4 Si Zr'
_chemical_name_mineral           Zircon
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.6039
_cell_length_b                   6.6039
_cell_length_c                   5.9783
_cell_formula_units_Z            4
_cell_volume                     260.723
_database_code_amcsd             0006906
_exptl_crystal_density_diffrn    4.670
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Zr Si O4'
_cod_database_code               9005518
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_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
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006906
