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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/03/1010329.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_1010329
loop_
_publ_author_name
'Taylor, W H'
'Jackson, W W'
_publ_section_title              'The Structure of Cyanite, Al~2~ Si O~5~'
_journal_coden_ASTM              PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first              132
_journal_page_last               146
_journal_paper_doi               10.1098/rspa.1928.0088
_journal_volume                  119
_journal_year                    1928
_chemical_formula_structural     'Al2 Si O5'
_chemical_formula_sum            'Al2 O5 Si'
_chemical_name_systematic        'Dialuminium silicate oxide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.092
_cell_angle_beta                 101.033
_cell_angle_gamma                105.742
_cell_formula_units_Z            4
_cell_length_a                   7.09(2)
_cell_length_b                   7.72(4)
_cell_length_c                   5.56(2)
_cell_volume                     287.0
_cod_database_code               1010329
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
O1 O2- 2 i 0.4 0.35 -0.4 1. 0 d
O2 O2- 2 i 0.4 -0.15 -0.4 1. 0 d
O3 O2- 2 i 0.2 0.05 -0.2 1. 0 d
O4 O2- 2 i 0.2 -0.45 -0.2 1. 0 d
O5 O2- 2 i 0.4 0.35 0.1 1. 0 d
O6 O2- 2 i 0.4 -0.15 0.1 1. 0 d
O7 O2- 2 i 0.2 0.05 0.3 1. 0 d
O8 O2- 2 i 0.2 -0.45 0.3 1. 0 d
O9 O2- 2 i 0. 0.25 0.5 1. 0 d
O10 O2- 2 i 0. 0.25 0. 1. 0 d
Si1 Si4+ 2 i 0.2 0.42 -0.48 1. 0 d
Si2 Si4+ 2 i 0.2 0.18 0.02 1. 0 d
Al1 Al3+ 2 i 0.23 -0.21 0.3 1. 0 d
Al2 Al3+ 2 i 0.17 -0.21 -0.2 1. 0 d
Al3 Al3+ 2 i 0.38 0.11 0.07 1. 0 d
Al4 Al3+ 2 i 0.38 -0.42 -0.43 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Al3+ 3.000