#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014478.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_9014478
loop_
_publ_author_name
'Gatehouse, B. M.'
'Leverett, P.'
_publ_section_title
;
 Lithium triniobate(V), LiNb3O8
 Note: isostructural with lithiotantite
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              83
_journal_page_last               86
_journal_volume                  1
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Li Nb3 O8'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.33
_cell_angle_gamma                90
_cell_length_a                   7.459
_cell_length_b                   5.034
_cell_length_c                   15.270
_cell_volume                     547.339
_database_code_amcsd             0017479
_exptl_crystal_density_diffrn    5.020
_cod_database_code               9014478
_amcsd_formula_title             LiNb3O8
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
Li 0.23810 0.23170 0.07650 0.03736
Nb1 0.49156 0.23019 0.33157 0.00709
Nb2 0.74905 0.24547 0.07491 0.00760
Nb3 0.98323 0.24198 0.33549 0.00709
O1 0.99970 0.05920 0.09790 0.00342
O2 0.41470 0.06800 0.21780 0.00304
O3 0.76340 0.09870 0.34440 0.00380
O4 0.53710 0.42020 0.10060 0.00557
O5 0.91200 0.41260 0.21480 0.00329
O6 0.64600 0.39580 0.46090 0.00203
O7 0.14670 0.06430 0.45130 0.00228
O8 0.27740 0.41490 0.34450 0.00279