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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011204.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_1011204
_chemical_name_systematic          'Dialuminium silicate oxide'
_chemical_name_mineral             'Sillimanite'
_chemical_compound_source          'from North America'
_chemical_formula_structural       'Al2 (Si O4) O'
_chemical_formula_sum              'Al2 O5 Si'
_publ_section_title                'The structure of sillimanite and mullite.'
_publ_author_name                  'Taylor, W H'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    68
_journal_year                      1928
_journal_page_first                503
_journal_page_last                 521
_cell_length_a                     7.43(3)
_cell_length_b                     7.58(3)
_cell_length_c                     5.74(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       323.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Si4+   4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Al1   Al3+   4 a 0. 0. 0. 1.  0 d
  Al2   Al3+   4 c -0.14 0.33 0.25 1.  0 d
  Si1   Si4+   4 c 0.18 -0.35 0.25 1.  0 d
  O1    O2-    4 c 0.11 0.12 0.25 1.  0 d
  O2    O2-    4 c -0.1 -0.16 0.25 1.  0 d
  O3    O2-    4 c 0.08 0.46 0.25 1.  0 d
  O4    O2-    8 d 0.15 -0.18 0. 1.  0 d