#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004819.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_9004819
_chemical_name 'Danalite'
loop_
_publ_author_name
'Antao S M'
'Hassan I'
'Parise J B'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 41
_journal_year 2003
_journal_page_first 1413
_journal_page_last 1422
_publ_section_title
;
 The structure of danalite at high temperature obtained from
 synchrotron radiation and Rietveld refinements
 Sample: T = 853 degrees C
;
_chemical_formula_sum 'Be3 Si3 O12 Fe4 S'
_cell_length_a 8.26863
_cell_length_b 8.26863
_cell_length_c 8.26863
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 565.328
_symmetry_space_group_name_H-M 'P -4 3 n'
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_Uiso_or_equiv
Be   0.25000   0.00000   0.50000   0.02310
Si   0.25000   0.50000   0.00000   0.02830
O   0.13960   0.14023   0.41461   0.03250
Fe   0.17044   0.17044   0.17044   0.02580
S   0.00000   0.00000   0.00000   0.04220