#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202293.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2202293
loop_
_publ_author_name
'Salyer, Pamela A.'
'Barker, Marten G.'
'Gregory, Duncan H.'
'Jones, Martin O.'
'Wilson, Claire'
_publ_section_title
;
Li~0.7~NbS~2~: structural effects of increased alkali metal content
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i112
_journal_page_last               i115
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Li0.70 Nb S2'
_chemical_formula_moiety         'Li0.70 Nb S2'
_chemical_formula_sum            'Li0.7 Nb S2'
_chemical_formula_weight         161.89
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-p 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   3.3572(5)
_cell_length_b                   3.3572(5)
_cell_length_c                   12.912(3)
_cell_measurement_temperature    150(2)
_cell_volume                     126.03(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    4.260
_[local]_cod_chemical_formula_sum_orig 'Li0.70 Nb S2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Nb1 0.0000 0.0000 0.2500 0.0050(3) Uani d S 1 . . Nb
S1 0.3333 0.6667 0.12828(10) 0.0061(4) Uani d S 1 . . S
Li1 0.0000 0.0000 0.0000 0.012(8) Uani d SP 0.70(9) . . Li
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Nb1 0.0041(3) 0.0041(3) 0.0068(4) 0.00207(16) 0.000 0.000
S1 0.0052(5) 0.0052(5) 0.0077(6) 0.0026(2) 0.000 0.000
Li1 0.015(10) 0.015(10) 0.006(11) 0.007(5) 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 S1 16_556 2.4954(9) ?
Nb1 S1 1_445 2.4954(9) ?
Nb1 S1 16_546 2.4954(9) ?
Nb1 S1 1_545 2.4954(9) ?
Nb1 S1 . 2.4954(9) ?
Nb1 S1 16_446 2.4954(9) ?
Nb1 Li1 4 3.2279(6) ?
Nb1 Li1 . 3.2279(6) ?
Nb1 Nb1 1_445 3.3572(5) ?
Nb1 Nb1 1_665 3.3572(5) ?
Nb1 Nb1 1_565 3.3572(5) ?
Nb1 Nb1 1_655 3.3572(5) ?
S1 Nb1 1_665 2.4954(9) ?
S1 Nb1 1_565 2.4954(9) ?
S1 Li1 . 2.5495(9) ?
S1 Li1 1_565 2.5495(9) ?
S1 Li1 1_665 2.5495(9) ?
Li1 S1 13 2.5495(9) ?
Li1 S1 13_565 2.5495(9) ?
Li1 S1 1_545 2.5495(9) ?
Li1 S1 13_665 2.5495(9) ?
Li1 S1 1_445 2.5495(9) ?
Li1 Nb1 13 3.2279(6) ?
Li1 Li1 1_665 3.3572(5) ?
Li1 Li1 1_445 3.3572(5) ?
Li1 Li1 1_545 3.3572(5) ?
Li1 Li1 1_455 3.3572(5) ?