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#$Date: 2017-07-18 20:06:41 +0300 (Tue, 18 Jul 2017) $
#$Revision: 198788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101179.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_2101179
loop_
_publ_author_name
'Boysen, H.'
'Altorfer, F.'
_publ_section_title
;
 A neutron powder investigation of the high-temperature structure and
 phase transition in LiNbO~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              405
_journal_page_last               414
_journal_paper_doi               10.1107/S0108768193012820
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Li Nb O3'
_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                   5.2898(12)
_cell_length_b                   5.2898(12)
_cell_length_c                   13.8485(12)
_diffrn_ambient_temperature      1480
_diffrn_radiation_type           neutron
_cod_data_source_file            se0126.cif
_cod_depositor_comments
;
 Adding the _diffrn_ambient_temperature, _cod_struct_determination_method and
 _diffrn_radiation_type data items after consulting the original publication.

 Antanas Vaitkus,
 2017-07-18

 Adding symmetry operations and updating related symmetry information.

 Antanas Vaitkus,
 2017-07-18
;
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_struct_determination_method 'powder diffraction'
_cod_database_code               2101179
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
Li .0000 .0000 .2500
Nb .0000 .0000 .0000
O(1) .0602(6) .3333 .0833