#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200255.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_2200255
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i41
_journal_page_last  i43
_publ_section_title
;
Barium oxide iodide
;
loop_
_publ_author_name
  'Marten G. Barker'
  'Francesconi, M. Grazia '
  'Claire Wilson'
_chemical_name_common  'barium oxide iodide'
_chemical_formula_moiety  'Ba4 O I6'
_chemical_formula_sum  'Ba4 I6 O'
_chemical_formula_structural  'Ba4 O I6'
_chemical_formula_iupac  'Ba4 O I6'
_chemical_formula_weight  1326.72
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 63 m c'
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'
_cell_length_a  10.838(4)
_cell_length_b  10.838(4)
_cell_length_c  8.410(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  855.5(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  5.150
_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
  Ba1  .3333  .6667  .02342(13)  .0133(2) Uani d S 1 . . Ba
  Ba2  .20359(3)  .40719(6)  .62927(8)  .01196(14) Uani d S 1 . . Ba
  I1  .53228(3)  .46772(3)  .82627(8)  .01280(15) Uani d S 1 . . I
  I2  .13667(3)  .27334(6)  .01355(8)  .01651(16) Uani d S 1 . . I
  O  .3333  .6667  .7212(15)  .010(2) 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  .0142(3)  .0142(3)  .0113(5)  .00711(15)  .000  .000
  Ba2  .0109(2)  .0100(3)  .0147(3)  .00499(14)  -.00039(13)  -.0008(3)
  I1  .0127(2)  .0127(2)  .0130(3)  .0064(3)  -.00047(14)  .00047(14)
  I2  .0126(2)  .0184(3)  .0204(3)  .00919(17)  .00145(15)  .0029(3)
  O  .008(3)  .008(3)  .013(6)  .0041(16)  .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 O 1_554 2.542(12) y
  Ba1 I1 6_564 3.5848(17) y
  Ba1 I1 5_554 3.5848(17) ?
  Ba1 I1 2_664 3.5848(17) ?
  Ba1 I2 4_565 3.6927(18) ?
  Ba1 I2 3_665 3.6927(18) ?
  Ba1 I2 . 3.6927(18) y
  Ba1 Ba2 4_564 4.113(2) ?
  Ba1 Ba2 1_554 4.113(2) ?
  Ba1 Ba2 3_664 4.113(2) ?
  Ba2 O . 2.555(4) y
  Ba2 I2 1_556 3.467(2) y
  Ba2 I2 6 3.5115(16) y
  Ba2 I2 5 3.5115(16) ?
  Ba2 I1 5_554 3.5560(15) ?
  Ba2 I1 2_664 3.5560(15) y
  Ba2 I1 4_565 3.6781(15) ?
  Ba2 I1 . 3.6781(15) y
  Ba2 Ba1 1_556 4.113(2) ?
  Ba2 Ba2 3_665 4.218(2) ?
  Ba2 Ba2 4_565 4.218(2) ?
  I1 Ba2 6 3.5560(15) ?
  I1 Ba2 2_665 3.5560(15) ?
  I1 Ba1 2_665 3.5848(17) ?
  I1 Ba2 3_665 3.6781(15) ?
  I2 Ba2 1_554 3.467(2) ?
  I2 Ba2 5_554 3.5115(16) ?
  I2 Ba2 6_554 3.5115(16) ?
  O Ba1 1_556 2.542(12) y
  O Ba2 4_565 2.555(4) ?
  O Ba2 3_665 2.555(4) ?