#------------------------------------------------------------------------------
#$Date: 2017-11-17 17:10:31 +0200 (Fri, 17 Nov 2017) $
#$Revision: 203283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/10/2101056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101056
loop_
_publ_author_name
'Maslen, E. N.'
'Streltsov, V. A.'
'Streltsova, N. R.'
'Ishizawa, N.'
'Satow, Y.'
_publ_section_title
;
 Synchrotron X-ray study of the electron density in \a-Al~2~O~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               980
_journal_paper_doi               10.1107/S0108768193006901
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al2 O3'
_chemical_formula_weight         101.96
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.7540(5)
_cell_length_b                   4.7540(5)
_cell_length_c                   12.9820(6)
_cell_volume                     254.09(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.1393
_exptl_crystal_density_diffrn    3.997
_exptl_crystal_F_000             300
_cod_data_source_file            as0628.cif
_cod_depositor_comments
;
 Correcting the z coordinate of the 'O' atom by changing it from '.0' to
 '0.25' after consulting the original publication.

 Antanas Vaitkus,
 2015-11-17
;
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2101056
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z+1/2
5 -x,-x+y,-z+1/2
6 x-y,-y,-z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z+1/2
11 x,x-y,z+1/2
12 -x+y,y,z+1/2
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+5/6
17 -x+2/3,-x+y+1/3,-z+5/6
18 x-y+2/3,-y+1/3,-z+5/6
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+5/6
23 x+2/3,x-y+1/3,z+5/6
24 -x+y+2/3,y+1/3,z+5/6
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+1/6
29 -x+1/3,-x+y+2/3,-z+1/6
30 x-y+1/3,-y+2/3,-z+1/6
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+1/6
35 x+1/3,x-y+2/3,z+1/6
36 -x+y+1/3,y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al .0 .0 .35228(4)
O .69401(19) .0 0.25
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O O 2.5215(10)
Al O 1.9700(2)
Al Al 2.6544(7)
Al Al 2.7882(2)
Al Al 3.2144(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8164808