#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011204.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
loop_
_publ_author_name
'Taylor, W H'
_publ_section_title              'The structure of sillimanite and mullite.'
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              503
_journal_page_last               521
_journal_volume                  68
_journal_year                    1928
_chemical_compound_source        'from North America'
_chemical_formula_structural     'Al2 (Si O4) O'
_chemical_formula_sum            'Al2 O5 Si'
_chemical_name_mineral           Sillimanite
_chemical_name_systematic        'Dialuminium silicate oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.43(3)
_cell_length_b                   7.58(3)
_cell_length_c                   5.74(2)
_cell_volume                     323.3
_cod_database_code               1011204
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
O2- -2.000
