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#$Date: 2017-09-01 22:24:02 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010017.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_1010017
loop_
_publ_author_name
'Beevers, C. A.'
'Ross, M. A. S.'
_publ_section_title
;
 The crystal structure of "β alumina" Na₂O · 11(Al₂O₃)
;
_journal_coden_ASTM              ZEKGAX
_journal_issue                   1-6
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              59
_journal_page_last               66
_journal_paper_doi               10.1524/zkri.1937.97.1.59
_journal_volume                  97
_journal_year                    1937
_chemical_formula_structural     'Na Al11 O17'
_chemical_formula_sum            'Al11 Na O17'
_chemical_name_systematic        'Sodium 11-aluminium oxide'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.584
_cell_length_b                   5.584
_cell_length_c                   22.45
_cell_volume                     606.2
_cod_database_code               1010017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-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
Na1 Na1+ 2 d 0.6667 0.3333 0.25 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
Al2 Al3+ 4 f 0.3333 0.6667 0.022 1. 0 d
Al3 Al3+ 12 k 0.3333 0.1667 0.106 1. 0 d
Al4 Al3+ 4 f 0.3333 0.6667 0.178 1. 0 d
O1 O2- 12 k 0.1667 0.3333 0.05 1. 0 d
O2 O2- 4 f 0.6667 0.3333 0.05 1. 0 d
O3 O2- 4 e 0. 0. 0.144 1. 0 d
O4 O2- 12 k 0.5 0.5 0.144 1. 0 d
O5 O2- 2 c 0.3333 0.6667 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Al3+ 3.000
O2- -2.000
