#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011883.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_2011883
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  339
_journal_page_last  340
_publ_section_title
;
Barium oxoaluminate hydride Ba~3~[AlO~4~][H]
;
loop_
_publ_author_name
  'Zumdick, Markus'
  'Althoff, Gerhard'
  'R\"ohr, Caroline'
_chemical_formula_moiety  'Ba3 [AlO4 ][H]'
_chemical_formula_sum  'Al Ba3 H O4'
_chemical_formula_weight  504.01
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, y+1/2, -z'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, z-1/2'
  'x, -y-1/2, z'
  'x-1/2, y, -z-1/2'
_cell_length_a  10.4889(8)
_cell_length_b  8.1503(9)
_cell_length_c  7.2440(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  619.27(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.406
_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  .33491(2)  .02502(3)  .10190(4)  .01025(11) Uani d . 1 . . Ba
  Ba2  .46337(3)  .2500  .59881(5)  .00871(12) Uani d S 1 . . Ba
  Al1  .10373(15)  .2500  .3110(3)  .0072(3) Uani d S 1 . . Al
  O1  .0725(3)  .0660(4)  .1951(5)  .0137(6) Uani d . 1 . . O
  O2  .0113(4)  .2500  .5170(7)  .0112(8) Uani d S 1 . . O
  O3  .2678(4)  .2500  .3706(6)  .0126(9) Uani d S 1 . . O
  H1  .224(7)  .2500  .822(13)  .07(2) Uiso d SP 1 . . H
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  .01116(17)  .00649(17)  .01310(17)  .00021(8)  .00083(9)  -.00146(8)
  Ba2  .01006(19)  .00640(19)  .0097(2)  .000  -.00052(12)  .000
  Al1  .0094(8)  .0041(7)  .0080(8)  .000  -.0013(7)  .000
  O1  .0165(15)  .0075(14)  .0173(16)  -.0019(11)  .0025(13)  -.0031(13)
  O2  .012(2)  .0094(18)  .012(2)  .000  .0045(17)  .000
  O3  .0105(19)  .015(2)  .012(2)  .000  -.0024(17)  .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 O2 2 2.744(3) y
  Ba1 O3 . 2.766(3) y
  Ba1 H1 6_655 2.82(5) y
  Ba1 O2 6_655 2.829(3) y
  Ba1 O1 . 2.854(3) y
  Ba1 O1 8_656 2.913(3) y
  Ba1 H1 1_554 2.97(7) y
  Ba1 O3 6_655 2.998(3) y
  Ba1 O1 4_554 3.191(3) y
  Ba2 O3 . 2.635(4) y
  Ba2 O1 6_666 2.694(3) y
  Ba2 O1 4 2.694(3) y
  Ba2 H1 2_556 2.80(7) y
  Ba2 O2 2_556 2.828(5) y
  Ba2 O1 2 2.844(3) y
  Ba2 O1 8_656 2.844(3) y
  Ba2 H1 . 2.98(8) y
  Al1 O1 7_565 1.750(3) y
  Al1 O1 . 1.750(3) y
  Al1 O3 . 1.774(5) y
  Al1 O2 . 1.780(5) y
  H1 Ba2 2_456 2.80(7) y
  H1 Ba1 6_666 2.82(5) y
  H1 Ba1 4 2.82(5) y
  H1 Ba1 7_566 2.97(7) y
  H1 Ba1 1_556 2.97(7) y
  H1 Ba2 . 2.98(8) y
  O1 Al1 . 1.750(3) ?
  O1 Ba2 6_655 2.694(3) ?
  O1 Ba2 2_455 2.844(3) ?
  O1 Ba1 . 2.854(3) ?
  O1 Ba1 8_556 2.913(3) ?
  O1 Ba1 4 3.191(3) ?
  O2 Al1 . 1.780(5) ?
  O2 Ba1 2_455 2.744(3) ?
  O2 Ba1 8_556 2.744(3) ?
  O2 Ba2 2_456 2.828(5) ?
  O2 Ba1 6_666 2.829(3) ?
  O2 Ba1 4 2.829(3) ?
  O3 Al1 . 1.774(5) ?
  O3 Ba2 . 2.635(4) ?
  O3 Ba1 . 2.766(3) ?
  O3 Ba1 7_565 2.766(3) ?
  O3 Ba1 6_666 2.998(3) ?
  O3 Ba1 4 2.998(3) ?
_cod_database_code 2011883