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#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007422.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007422
loop_
_publ_author_name
'Gatta G D'
'Nestola F'
'Ballaran T B'
_publ_section_title
;
 Elastic behaviour and structural evolution
 of topaz at high pressure
 Locality: Ouro Preto, Minas Gerias, Brazil
 Sample: P = 5.79 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              235
_journal_page_last               242
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'Al2 F2 O4 Si'
_[local]_cod_chemical_formula_sum_orig 'Al2 Si O4 F2'
_chemical_name_mineral           Topaz
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.6071
_cell_length_b                   8.7614
_cell_length_c                   8.2765
_cell_volume                     334.078
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.90640 0.13090 0.08110 0.00550
Si 0.40230 0.94040 0.25000 0.00470
O1 0.78840 0.52950 0.25000 0.00460
O2 0.44820 0.75550 0.25000 0.00470
O3 0.78560 0.00940 0.90920 0.00590
FO 0.90460 0.75310 0.06370 0.01100