#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200379.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_2200379
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i64
_journal_page_last  i66
_publ_section_title
;
Ba~68~Pd~32~O~x~, with x \\simeq 13.5
;
loop_
_publ_author_name
  'M\%artensson, Malin'
  'Wikstad, Emma'
  'Blomqvist, Helen'
  'Kritikos, Mikael'
  'Eriksson, Lars'
_chemical_formula_moiety  'Ba2.125 Pd O0.422'
_chemical_formula_sum            'Ba2.125 O0.422 Pd'
_[local]_cod_chemical_formula_sum_orig 'Ba2.125 Pd O0.422'
_chemical_formula_iupac  'Ba2.125 Pd O0.422'
_chemical_formula_weight  404.91
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'F -4 3 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x, y, -z'
  'x, -y, -z'
  'z, x, y'
  'z, -x, -y'
  '-z, -x, y'
  '-z, x, -y'
  'y, z, x'
  '-y, z, -x'
  'y, -z, -x'
  '-y, -z, x'
  'y, x, z'
  '-y, -x, z'
  'y, -x, -z'
  '-y, x, -z'
  'x, z, y'
  '-x, z, -y'
  '-x, -z, y'
  'x, -z, -y'
  'z, y, x'
  'z, -y, -x'
  '-z, y, -x'
  '-z, -y, x'
  'x, y+1/2, z+1/2'
  '-x, -y+1/2, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x, -y+1/2, -z+1/2'
  'z, x+1/2, y+1/2'
  'z, -x+1/2, -y+1/2'
  '-z, -x+1/2, y+1/2'
  '-z, x+1/2, -y+1/2'
  'y, z+1/2, x+1/2'
  '-y, z+1/2, -x+1/2'
  'y, -z+1/2, -x+1/2'
  '-y, -z+1/2, x+1/2'
  'y, x+1/2, z+1/2'
  '-y, -x+1/2, z+1/2'
  'y, -x+1/2, -z+1/2'
  '-y, x+1/2, -z+1/2'
  'x, z+1/2, y+1/2'
  '-x, z+1/2, -y+1/2'
  '-x, -z+1/2, y+1/2'
  'x, -z+1/2, -y+1/2'
  'z, y+1/2, x+1/2'
  'z, -y+1/2, -x+1/2'
  '-z, y+1/2, -x+1/2'
  '-z, -y+1/2, x+1/2'
  'x+1/2, y, z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x+1/2, y, -z+1/2'
  'x+1/2, -y, -z+1/2'
  'z+1/2, x, y+1/2'
  'z+1/2, -x, -y+1/2'
  '-z+1/2, -x, y+1/2'
  '-z+1/2, x, -y+1/2'
  'y+1/2, z, x+1/2'
  '-y+1/2, z, -x+1/2'
  'y+1/2, -z, -x+1/2'
  '-y+1/2, -z, x+1/2'
  'y+1/2, x, z+1/2'
  '-y+1/2, -x, z+1/2'
  'y+1/2, -x, -z+1/2'
  '-y+1/2, x, -z+1/2'
  'x+1/2, z, y+1/2'
  '-x+1/2, z, -y+1/2'
  '-x+1/2, -z, y+1/2'
  'x+1/2, -z, -y+1/2'
  'z+1/2, y, x+1/2'
  'z+1/2, -y, -x+1/2'
  '-z+1/2, y, -x+1/2'
  '-z+1/2, -y, x+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, -z'
  'x+1/2, -y+1/2, -z'
  'z+1/2, x+1/2, y'
  'z+1/2, -x+1/2, -y'
  '-z+1/2, -x+1/2, y'
  '-z+1/2, x+1/2, -y'
  'y+1/2, z+1/2, x'
  '-y+1/2, z+1/2, -x'
  'y+1/2, -z+1/2, -x'
  '-y+1/2, -z+1/2, x'
  'y+1/2, x+1/2, z'
  '-y+1/2, -x+1/2, z'
  'y+1/2, -x+1/2, -z'
  '-y+1/2, x+1/2, -z'
  'x+1/2, z+1/2, y'
  '-x+1/2, z+1/2, -y'
  '-x+1/2, -z+1/2, y'
  'x+1/2, -z+1/2, -y'
  'z+1/2, y+1/2, x'
  'z+1/2, -y+1/2, -x'
  '-z+1/2, y+1/2, -x'
  '-z+1/2, -y+1/2, x'
_cell_length_a  15.8780(10)
_cell_length_b  15.8780(10)
_cell_length_c  15.8780(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4003.0(4)
_cell_formula_units_Z  32
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.340
_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  .92634(10)  .2500  .2500  .0160(5) Uani d S 1 . . Ba
  Ba2  .32977(8)  .0000  .0000  .0153(5) Uani d S 1 . . Ba
  Ba3  .09949(6)  .09949(6)  .09949(6)  .0128(4) Uani d S 1 . . Ba
  Ba4  .2500  .2500  .2500  .0119(7) Uani d S 1 . . Ba
  Pd1  .35502(11)  .35502(11)  .35502(11)  .0140(5) Uani d S 1 . . Pd
  Pd2  .89303(10)  .89303(10)  .89303(10)  .0114(6) Uani d S 1 . . Pd
  O1  .7500  .7500  .7500  .011(5) Uiso d S 1 . . O
  O2  .5000  .5000  .5000  .011(5) Uiso d S 1 . . O
  O3  .879(2)  .379(2)  .121(2)  .011(5) Uiso d SP  .34(3) . . 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  .0113(9)  .0184(6)  .0184(6)  .000  .000  -.0105(7)
  Ba2  .0087(8)  .0187(5)  .0187(5)  .000  .000  .0000(10)
  Ba3  .0128(4)  .0128(4)  .0128(4)  .0015(5)  .0015(5)  .0015(5)
  Ba4  .0119(7)  .0119(7)  .0119(7)  .000  .000  .000
  Pd1  .0140(5)  .0140(5)  .0140(5)  -.0032(7)  -.0032(7)  -.0032(7)
  Pd2  .0114(6)  .0114(6)  .0114(6)  -.0014(7)  -.0014(7)  -.0014(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 O1 25_544 2.7999(16) yes
  Ba1 O3 . 3.00(4) yes
  Ba1 O3 28 3.00(4) ?
  Ba1 Pd2 4_566 3.255(2) yes
  Ba1 Pd2 25_544 3.255(2) ?
  Ba1 Ba1 54_565 3.960(2) yes
  Ba1 Ba1 10_656 3.960(2) ?
  Ba1 Ba1 77_545 3.960(2) ?
  Ba1 Ba1 57_554 3.960(2) ?
  Ba1 Ba2 34_655 4.3277(6) yes
  Ba1 Ba2 30_655 4.3277(6) ?
  Ba1 Ba2 5_655 4.3277(6) ?
  Ba2 O2 25_544 2.7029(13) yes
  Ba2 O3 76_455 2.82(3) yes
  Ba2 O3 73_445 2.82(3) ?
  Ba2 Pd1 28 3.280(2) yes
  Ba2 Pd1 25_544 3.280(2) ?
  Ba2 Ba2 58 3.8225(18) yes
  Ba2 Ba2 78 3.8225(18) ?
  Ba2 Ba2 77_545 3.8225(18) ?
  Ba2 Ba2 57_554 3.8225(18) ?
  Ba2 Ba3 4 4.2849(11) ?
  Ba2 Ba3 . 4.2849(11) yes
  Ba2 Ba1 6_565 4.3277(6) ?
  Ba3 Pd2 4_466 3.2825(17) yes
  Ba3 Pd2 3_646 3.2825(17) ?
  Ba3 Pd2 2_664 3.2825(17) ?
  Ba3 Ba4 . 4.1393(18) yes
  Ba3 Ba2 9 4.2849(11) ?
  Ba3 Ba2 5 4.2849(11) ?
  Ba3 Ba1 9_554 4.3567(11) yes
  Ba3 Ba1 5_545 4.3567(11) ?
  Ba3 Ba1 1_455 4.3567(11) ?
  Ba3 Ba3 4 4.468(3) yes
  Ba3 Ba3 2 4.468(3) ?
  Ba4 Pd1 . 2.888(3) yes
  Ba4 Pd1 28 2.888(3) ?
  Ba4 Pd1 51 2.888(3) ?
  Ba4 Pd1 74 2.888(3) ?
  Ba4 Ba3 74 4.1393(18) ?
  Ba4 Ba3 51 4.1393(18) ?
  Ba4 Ba3 28 4.1393(18) ?
  Pd1 Ba2 81 3.280(2) ?
  Pd1 Ba2 53 3.280(2) ?
  Pd1 Ba2 25 3.280(2) ?
  Pd2 Ba1 81 3.255(2) ?
  Pd2 Ba1 25 3.255(2) ?
  Pd2 Ba1 53 3.255(2) ?
  Pd2 Ba3 4_666 3.2825(17) ?
  Pd2 Ba3 2_666 3.2825(17) ?
  Pd2 Ba3 3_666 3.2825(17) ?
  O1 Ba1 34_656 2.7999(16) ?
  O1 Ba1 25 2.7999(16) ?
  O1 Ba1 81 2.7999(16) ?
  O1 Ba1 53 2.7999(16) ?
  O1 Ba1 78_566 2.7999(16) ?
  O1 Ba1 50_665 2.7999(16) ?
  O2 Ba2 82_556 2.7029(13) ?
  O2 Ba2 81 2.7029(13) ?
  O2 Ba2 26_655 2.7029(13) ?
  O2 Ba2 53 2.7029(13) ?
  O2 Ba2 54_565 2.7029(13) ?
  O2 Ba2 25 2.7029(13) ?
  O3 Ba2 34_655 2.82(3) ?
  O3 Ba2 73 2.82(3) ?
  O3 Ba2 5_655 2.82(3) ?
  O3 Ba1 10_656 3.00(4) ?
  O3 Ba1 77_545 3.00(4) ?
_cod_database_code 2200379