#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011977.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_2011977
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  503
_journal_page_last  504
_publ_section_title
;
Barium antimonide oxide, Ba~3~Sb~2~O
;
loop_
_publ_author_name
  'Boss, Michael'
  'Pickhard, Frank'
  'Zumdick, Markus'
  'R\"ohr, Caroline'
_chemical_formula_sum  'Ba3 Sb2 O'
_chemical_formula_iupac  'Ba3 Sb2 O'
_chemical_formula_weight  671.52
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z'
  '-x, -y, -z'
  'x, y, -z'
  '-x-1/2, y-1/2, -z'
  'x-1/2, -y-1/2, -z'
_cell_length_a  12.4228(11)
_cell_length_b  12.630(3)
_cell_length_c  5.101(3)
_cell_angle_alpha  90.000
_cell_angle_beta  90.000
_cell_angle_gamma  90.000
_cell_volume  800.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.573
_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  .02729(6)  .32611(6)  .0000  .01668(19) Uani d S 1 . . Ba
  Ba2  .31945(6)  .48483(6)  .0000  .0170(2) Uani d S 1 . . Ba
  Ba3  .25595(6)  .25882(6)  .5000  .01663(19) Uani d S 1 . . Ba
  Sb1  .38734(6)  .01828(7)  .5000  .0163(2) Uani d S 1 . . Sb
  Sb2  .01112(6)  .11257(7)  .5000  .0155(2) Uani d S 1 . . Sb
  O1  .2293(7)  .3023(8)  .0000  .0218(19) Uani d S 1 . . O
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  .0184(4)  .0178(4)  .0139(4)  .0014(3)  .000  .000
  Ba2  .0147(3)  .0223(4)  .0139(4)  -.0023(3)  .000  .000
  Ba3  .0151(3)  .0170(4)  .0178(4)  -.0005(3)  .000  .000
  Sb1  .0127(4)  .0197(4)  .0165(4)  .0010(3)  .000  .000
  Sb2  .0155(4)  .0146(4)  .0164(4)  -.0006(3)  .000  .000
  O1  .022(5)  .022(5)  .021(5)  -.005(4)  .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
  Ba1 O1 . 2.528(9) y
  Ba1 Sb1 3_455 3.6592(12) y
  Ba1 Sb1 3_454 3.6592(12) y
  Ba1 Sb1 7_666 3.6770(13) y
  Ba1 Sb1 7_665 3.6770(13) y
  Ba1 Sb2 1_554 3.7174(13) y
  Ba1 Sb2 . 3.7174(13) y
  Ba2 O1 . 2.563(9) y
  Ba2 Sb1 7_665 3.6446(12) y
  Ba2 Sb1 7_666 3.6446(12) y
  Ba2 Sb2 7_666 3.6795(12) y
  Ba2 Sb2 7_665 3.6795(12) y
  Ba2 Sb2 3 3.6996(12) y
  Ba2 Sb2 3_554 3.6996(12) y
  Ba3 O1 1_556 2.630(3) y
  Ba3 O1 . 2.630(3) y
  Ba3 Sb1 . 3.4487(12) y
  Ba3 Sb2 . 3.5584(11) y
  Ba3 Sb2 3 3.5618(11) y
  Ba3 Sb1 7_666 3.7294(13) y
  Sb1 Sb1 5_656 2.8369(16) y
  Sb1 Ba3 . 3.4487(12) y
  Sb1 Ba2 7_655 3.6446(12) y
  Sb1 Ba2 7_656 3.6446(12) y
  Sb1 Ba1 3_556 3.6592(12) y
  Sb1 Ba1 3 3.6592(12) y
  Sb1 Ba1 7_655 3.6770(13) y
  Sb1 Ba1 7_656 3.6770(13) y
  Sb1 Ba3 7_656 3.7294(13) y
  Sb2 Sb2 5_556 2.8571(17) y
  Sb2 Ba3 . 3.5584(11) y
  Sb2 Ba3 3_455 3.5618(11) y
  Sb2 Ba2 7_656 3.6794(12) y
  Sb2 Ba2 7_655 3.6794(12) y
  Sb2 Ba2 3_455 3.6997(12) y
  Sb2 Ba2 3_456 3.6997(12) y
  Sb2 Ba1 . 3.7174(13) y
  Sb2 Ba1 1_556 3.7174(13) y
  O1 Ba1 . 2.528(10) y
  O1 Ba2 . 2.563(10) y
  O1 Ba3 1_554 2.630(3) y
  O1 Ba3 . 2.630(3) y
  O1 Ba1 3 4.041(10) y
  O1 Ba2 7_655 4.055(10) y