#------------------------------------------------------------------------------
#$Date: 2017-07-18 19:06:41 +0200 (mar 18 de jul de 2017) $
#$Revision: 198788 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101182.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_2101182
loop_
_publ_author_name
'Boysen, H.'
'Altorfer, F.'
_publ_section_title
;
 A neutron powder investigation of the high-temperature structure and
 phase transition in LiNbO₃
;
_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           161
_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                   5.2719(8)
_cell_length_b                   5.2719(8)
_cell_length_c                   13.8601(8)
_diffrn_ambient_temperature      1350
_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 {rhombohedral axes}'
_cod_struct_determination_method 'powder diffraction'
_cod_database_code               2101182
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+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 x+2/3,x-y+1/3,z+5/6
12 -x+y+2/3,y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 x+1/3,x-y+2/3,z+1/6
18 -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 .2762(13)
Nb .0000 .0000 .0093(7)
O(1) .0569(9) .3297(15) .0833
