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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015591.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9015591
loop_
_publ_author_name
'Lundberg, M.'
_publ_section_title
;
 The crystal structure of LiNb3O8
 Note: isostructural with lithiotantite
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              3337
_journal_page_last               3346
_journal_volume                  25
_journal_year                    1971
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Li Nb3 O8'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.34
_cell_angle_gamma                90
_cell_length_a                   15.262
_cell_length_b                   5.033
_cell_length_c                   7.457
_cell_volume                     546.767
_database_code_amcsd             0017480
_exptl_crystal_density_diffrn    5.025
_[local]_cod_chemical_formula_sum_orig 'Nb3 Li O8'
_cod_database_code               9015591
_amcsd_formula_title             LiNb3O8
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Nb1 0.16852 0.26959 0.00831 0.00509
Nb2 0.07508 0.75486 0.24924 0.00548
Nb3 0.16458 0.25757 0.51674 0.00502
Li 0.42010 0.26730 0.25970 0.02875
O1 0.28170 0.43260 0.08460 0.01064
O2 0.15580 0.40000 0.73540 0.00975
O3 0.21570 0.58860 0.41480 0.01165
O4 0.03890 0.10770 0.85510 0.00950
O5 0.09890 0.94020 0.50050 0.00735
O6 0.04850 0.43870 0.35280 0.00785
O7 0.10060 0.57960 0.03750 0.00899
O8 0.15510 0.08550 0.22250 0.00912