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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001797.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_9001797
_chemical_name 'Leucite'
loop_
_publ_author_name
'Palmer D C'
'Dove M T'
'Ibberson R M'
'Powell B M'
_journal_name_full "American Mineralogist"
_journal_volume 82
_journal_year 1997
_journal_page_first 16
_journal_page_last 29
_publ_section_title
;
 Structural behavior, crystal chemistry and phase transitions in substituted
 leucites: High-resolution neutron powder diffraction studies
 Sample: Expt. no. 2828, T = 298 K, CsAlSi2O6
;
_chemical_formula_sum 'Cs (Si2 Al) O6'
_cell_length_a 13.6524
_cell_length_b 13.6524
_cell_length_c 13.7216
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2557.542
_symmetry_space_group_name_H-M 'I 41/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '3/4+y,1/4-x,1/4-z'
  '1/4+y,3/4-x,3/4-z'
  '3/4-y,1/4+x,1/4+z'
  '1/4-y,3/4+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'
  '3/4-y,3/4+x,3/4-z'
  '1/4-y,1/4+x,1/4-z'
  '3/4+y,3/4-x,3/4+z'
  '1/4+y,1/4-x,1/4+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Cs   0.37010   0.36980   0.12380   1.00000   0.03331
Si1   0.08010   0.38320   0.16250   0.66667   0.00912
Si2   0.16670   0.59580   0.12340   0.66667   0.00545
Si3   0.38520   0.65550   0.08500   0.66667   0.01634
Al1   0.08010   0.38320   0.16250   0.33333   0.00912
Al2   0.16670   0.59580   0.12340   0.33333   0.00545
Al3   0.38520   0.65550   0.08500   0.33333   0.01634
O1   0.13470   0.28830   0.10840   1.00000   0.02558
O2   0.12890   0.48140   0.11600   1.00000   0.03027
O3   0.11830   0.65020   0.22040   1.00000   0.02837
O4   0.12740   0.65770   0.03000   1.00000   0.03255
O5   0.28740   0.59230   0.12930   1.00000   0.02938
O6   0.47640   0.61600   0.15400   1.00000   0.03179