#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004820.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_9004820
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 = 907 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
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_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                   8.27146
_cell_length_b                   8.27146
_cell_length_c                   8.27146
_cell_volume                     565.909
_diffrn_ambient_temperature      1180.15
_exptl_crystal_density_diffrn    3.279
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5588'
_[local]_cod_chemical_formula_sum_orig 'Be3 Si3 O12 Fe4 S'
_cod_database_code               9004820
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 0.02360
Si 0.25000 0.50000 0.00000 0.02900
O 0.13964 0.14028 0.41478 0.03360
Fe 0.17044 0.17044 0.17044 0.02740
S 0.00000 0.00000 0.00000 0.04440