data_2202293
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i112
_journal_page_last  i115
_publ_section_title
;
Li~0.7~NbS~2~: structural effects of increased alkali metal content
;
loop_
_publ_author_name
  'Salyer, Pamela A.'
  'Barker, Marten G.'
  'Gregory, Duncan H.'
  'Jones, Martin O.'
  'Wilson, Claire'
_chemical_formula_moiety  'Li0.70 Nb S2'
_chemical_formula_sum  'Li0.70 Nb S2'
_chemical_formula_iupac  'Li0.70 Nb S2'
_chemical_formula_weight  161.89
_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'
  '-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'
_cell_length_a  3.3572(5)
_cell_length_b  3.3572(5)
_cell_length_c  12.912(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  126.03(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  4.260
_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
  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) ?