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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013105.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_2013105
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  i4
_journal_page_last  i6
_publ_section_title
;
Lithium niobium disulfide, Li~0.63~NbS~2~
;
loop_
_publ_author_name
  'Salyer, Pamela A.'
  'Barker, Marten G.'
  'Blake, Alexander J.'
  'Gregory, Duncan H.'
  'Wilson, Claire'
_chemical_formula_sum  'Li0.63 Nb S2'
_chemical_formula_iupac  'Li0.63 Nb S2'
_chemical_formula_weight  161.40
_symmetry_cell_setting  Hexagonal
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_space_group_name_Hall  '-p 6c 2c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x-y, x, z+1/2'
  'y, -x+y, z+1/2'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  'y, x, -z'
  '-y, -x, -z+1/2'
  'x, x-y, -z+1/2'
  '-x+y, y, -z+1/2'
  '-x, -y, -z'
  'x, y, -z-1/2'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+y, -x, -z-1/2'
  '-y, x-y, -z-1/2'
  '-x+y, y, z'
  'x, x-y, z'
  '-y, -x, z'
  'y, x, z-1/2'
  '-x, -x+y, z-1/2'
  'x-y, -y, z-1/2'
_cell_length_a  3.3477(8)
_cell_length_b  3.3477(8)
_cell_length_c  12.875(4)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  124.96(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  4.290
_diffrn_ambient_temperature  150(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
  Nb 0.0000 0.0000 0.2500 0.0063(3) Uani d SU 1 . . Nb
  S 0.3333 0.6667 0.12824(9) 0.0071(4) Uani d SU 1 . . S
  Li 0.0000 0.0000 0.0000 0.009(5) Uani d SPU 0.63(6) . . 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
  Nb 0.0053(3) 0.0053(3) 0.0081(4) 0.00267(16) 0.000 0.000
  S 0.0062(5) 0.0062(5) 0.0090(6) 0.0031(2) 0.000 0.000
  Li 0.011(8) 0.011(8) 0.006(6) 0.005(4) 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
  Nb S . 2.4886(9) y
  Nb Li . 3.2188(10) n
  Nb Nb 1_445 3.3477(8) n
  S Li . 2.5420(9) y
  Li Li 1_445 3.3477(8) n