#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/06/9000684.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_9000684
loop_
_publ_author_name
'Hazen, R. M.'
'Finger, L. W.'
_publ_section_title
;
 Crystal structure and compressibility of zircon at high pressure
 crystal No. 1, 1 atm - before P
;
_journal_name_full               'American Mineralogist'
_journal_page_first              196
_journal_page_last               201
_journal_volume                  64
_journal_year                    1979
_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                   6.6042
_cell_length_b                   6.6042
_cell_length_c                   5.9796
_cell_volume                     260.803
_exptl_crystal_density_diffrn    4.668
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Zr Si O4'
_cod_database_code               9000684
loop_
_symmetry_equiv_pos_as_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 0.00378 0.00378 0.00292 0.00000 0.00000 0.00000
Si 0.00422 0.00422 0.00336 0.00000 0.00000 0.00000
O 0.01061 0.00486 0.00362 0.00000 0.00000 -0.00120
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr 0.00000 0.75000 0.12500
Si 0.00000 0.25000 0.37500
O 0.00000 0.06600 0.19510
