#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/00/2200086.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_2200086
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i17
_journal_page_last  i18
_publ_section_title
;
A new ternary antimonide phase, LiBaSb
;
loop_
_publ_author_name
  'Monconduit, Laure'
  'Belin, Claude'
_chemical_formula_moiety  LiBaSb
_chemical_formula_sum  'Ba Li Sb'
_chemical_formula_weight  266.03
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2cc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-x, -y, z+1/2'
  'x-y, x, z+1/2'
  'y, -x+y, z+1/2'
  '-y, -x, z'
  '-x+y, y, z'
  '-x, -x+y, z+1/2'
  'y, x, z+1/2'
  'x, x-y, z'
  'x-y, -y, z+1/2'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  'x, y, -z-1/2'
  '-x+y, -x, -z-1/2'
  '-y, x-y, -z-1/2'
  'y, x, -z'
  'x-y, -y, -z'
  'x, x-y, -z-1/2'
  '-y, -x, -z-1/2'
  '-x, -x+y, -z'
  '-x+y, y, -z-1/2'
_cell_length_a  4.8982(10)
_cell_length_b  4.8982(10)
_cell_length_c  9.014(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  187.29(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.717
_diffrn_ambient_temperature  293(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
  Ba  .0000  .0000  .0000  .0110(3) Uani d S 1 . . Ba
  Sb  .6667  .3333  .2500  .0098(3) Uani d S 1 . . Sb
  Li  .3333  .6667  .2500  .031(9) Uiso d S 1 . . 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
  Ba  .0100(4)  .0100(4)  .0132(4)  .00498(18)  .000  .000
  Sb  .0058(4)  .0058(4)  .0179(5)  .00288(18)  .000  .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
  Ba Li 13_565 3.6160(7) no
  Ba Sb 13_655 3.6160(7) no
  Ba Li 1_545 3.6160(7) no
  Ba Sb 1_455 3.6160(7) no
  Ba Sb . 3.6160(7) yes
  Ba Li 13 3.6160(7) no
  Ba Li . 3.6160(7) yes
  Ba Sb 13 3.6160(7) no
  Ba Li 1_445 3.6160(7) no
  Ba Sb 1_445 3.6160(7) no
  Ba Li 13_665 3.6160(7) no
  Ba Sb 13_665 3.6160(7) no
  Sb Li 1_655 2.8280(6) no
  Sb Li 1_545 2.8280(6) no
  Sb Li . 2.8280(6) yes
  Sb Ba 4_655 3.6160(7) no
  Sb Ba 1_655 3.6160(7) no
  Sb Ba 4_665 3.6160(7) no
  Sb Ba 4 3.6160(7) no
  Sb Ba 1_665 3.6160(7) no
  Sb Li 13_666 4.5069(17) no
  Sb Li 13_665 4.5069(17) no
  Sb Sb 1_665 4.8982(10) no
  Li Sb 1_565 2.8280(6) no
  Li Sb 1_455 2.8280(6) no
  Li Ba 4_565 3.6160(7) no
  Li Ba 1_565 3.6160(7) no
  Li Ba 4_665 3.6160(7) no
  Li Ba 4 3.6160(7) no
  Li Ba 1_665 3.6160(7) no
  Li Sb 13_666 4.5069(17) no
  Li Sb 13_665 4.5069(17) no
  Li Li 1_665 4.8982(10) no
_cod_database_code 2200086