#------------------------------------------------------------------------------
#$Date: 2009-11-20 13:07:27 +0200 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004816.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_9004816
loop_
_publ_author_name
'Antao S M'
'Hassan I'
'Parise J B'
_publ_section_title
;
 The structure of danalite at high temperature obtained from
 synchrotron radiation and Rietveld refinements
 Sample: T = 707 degrees C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1413
_journal_page_last               1422
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'Be3 Fe4 O12 S Si3'
_chemical_name_mineral           Danalite
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.26256
_cell_length_b                   8.26256
_cell_length_c                   8.26256
_cell_volume                     564.084
_diffrn_ambient_temperature      980.15
_[local]_cod_chemical_formula_sum_orig 'Be3 Si3 O12 Fe4 S'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2+z,1/2-y,1/2-x
1/2+y,1/2-x,1/2-z
1/2+x,1/2+z,1/2+y
1/2+z,1/2+y,1/2+x
1/2+y,1/2+x,1/2+z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2-z,1/2+y,1/2-x
1/2-y,1/2+x,1/2-z
1/2-x,1/2-z,1/2+y
1/2-z,1/2-y,1/2+x
1/2-y,1/2-x,1/2+z
z,x,y
y,z,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Be 0.25000 0.00000 0.50000 0.02210
Si 0.25000 0.50000 0.00000 0.02690
O 0.13954 0.14017 0.41426 0.03010
Fe 0.17032 0.17032 0.17032 0.02330
S 0.00000 0.00000 0.00000 0.04060