#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/87/2008761.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_2008761
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1199
_journal_page_last  1200
_publ_section_title
;
Lithium barium arsenide, Li~4~Ba~3~As~4~, containing isolated As^3-^ and
As~2~^4-^ anions
;
loop_
_publ_author_name
  'Monconduit, Laure'
  'Belin, Claude'
_chemical_formula_moiety  'As4 Ba3 Li4'
_chemical_formula_sum  'As4 Ba3 Li4'
_chemical_formula_iupac  'Li4 Ba3 As4'
_chemical_formula_weight  739.46
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I m m m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, -z'
  '-x, y, -z'
  '-x, -y, z'
  'x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x+1/2, y+1/2, -z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y, z'
  'x, -y, z'
  'x, y, -z'
  '-x+1/2, -y+1/2, -z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z+1/2'
  'x+1/2, y+1/2, -z+1/2'
_cell_length_a  4.7034(10)
_cell_length_b  7.1735(13)
_cell_length_c  15.643(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  527.78(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.654
_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
  Ba1 0 0 0 0.0081(3) Uani d S 1 . . Ba
  Ba2 0 0.5 0.13150(4) 0.0094(3) Uani d S 1 . . Ba
  As1 0.5 -0.32666(17) 0 0.0073(3) Uani d S 1 . . As
  As2 0 0 0.21219(7) 0.0082(3) Uani d S 1 . . As
  Li 0.5 -0.199(3) -0.1789(11) 0.019(3) Uani 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
  Ba1 0.0108(5) 0.0061(5) 0.0073(5) 0.000 0.000 0.000
  Ba2 0.0080(4) 0.0138(4) 0.0066(4) 0.000 0.000 0.000
  As1 0.0088(6) 0.0056(6) 0.0075(5) 0.000 0.000 0.000
  As2 0.0078(6) 0.0108(6) 0.0060(6) 0.000 0.000 0.000
  Li 0.021(9) 0.021(8) 0.017(7) 0.000 0.000 -0.010(7)
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
  Ba1 As2 . 3.3191(13) yes
  Ba1 As2 9 3.3191(13) yes
  Ba1 As1 9_655 3.3199(10) yes
  Ba1 As1 1_455 3.3199(10) yes
  Ba1 As1 . 3.3199(10) yes
  Ba1 As1 9 3.3199(10) yes
  Ba1 Li 9_655 3.924(13) no
  Ba1 Li 1_455 3.924(13) no
  Ba1 Li 3_655 3.924(13) no
  Ba1 Li 9 3.924(13) no
  Ba1 Li 11_455 3.924(13) no
  Ba1 Li 3 3.924(13) no
  Ba2 Li 3_665 3.277(15) yes
  Ba2 Li 9 3.277(15) yes
  Ba2 Li 3_565 3.277(15) yes
  Ba2 Li 9_655 3.277(15) yes
  Ba2 Li 15_455 3.292(19) yes
  Ba2 Li 5_455 3.292(19) yes
  Ba2 As1 9 3.3627(7) yes
  Ba2 As1 1_465 3.3627(7) yes
  Ba2 As1 1_565 3.3627(7) yes
  Ba2 As1 9_655 3.3627(7) yes
  Ba2 As2 13 3.3925(10) yes
  Ba2 As2 13_455 3.3925(10) yes
  As1 As1 9_645 2.487(2) yes
  As1 Li 3_655 2.944(19) yes
  As1 Li . 2.944(19) yes
  As1 Ba1 1_655 3.3199(10) no
  As1 Ba2 9 3.3627(7) no
  As1 Ba2 1_645 3.3627(7) no
  As1 Ba2 1_545 3.3627(7) no
  As1 Ba2 9_655 3.3627(7) no
  As2 Li 5_455 2.751(18) yes
  As2 Li 15_445 2.751(18) yes
  As2 Li 3 2.800(12) yes
  As2 Li 9_655 2.800(12) yes
  As2 Li 9 2.800(12) yes
  As2 Li 3_655 2.800(12) yes
  As2 Ba2 13 3.3925(10) no
  As2 Ba2 13_455 3.3925(10) no
  As2 Ba2 1_545 3.8023(8) no
  Li As2 5_544 2.751(18) no
  Li As2 9_655 2.800(12) no
  Li As2 9 2.800(12) no
  Li Li 11 2.86(4) no
  Li Ba2 9 3.277(15) yes
  Li Ba2 9_655 3.277(15) yes
  Li Ba2 5_544 3.292(19) yes
  Li Li 13_544 3.32(2) no
  Li Li 13_644 3.32(2) no
  Li Ba1 1_655 3.924(13) no
_cod_database_code 2008761