#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013138.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_2013138
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  i11
_journal_page_last  i14
_publ_section_title
;
Barium-deficient celsian, Ba~1-x~Al~2-2x~Si~2+2x~O~8~ (x = 0.06 or 0.20)
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_publ_author_name
  'Skellern, Matthew G.'
  'Howie, R. Alan'
  'Lachowski, Eric E.'
  'Skakle, Janet M. S.'
_chemical_name_common  celsian
_chemical_formula_moiety  'Al1.88 Ba0.94 O8 Si2.12'
_chemical_formula_sum  'Al1.88 Ba0.94 O8 Si2.12'
_chemical_formula_weight  367.03
_symmetry_cell_setting  monoclinic
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  8.633(6)
_cell_length_b  13.063(8)
_cell_length_c  7.214(5)
_cell_angle_alpha  90
_cell_angle_beta  115.17(5)
_cell_angle_gamma  90
_cell_volume  736.3(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  3.311
_diffrn_ambient_temperature  298(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 0.28270(5) 0.0000 0.13057(6) 0.0203(2) Uani d SP 0.938(5) . . Ba
  Al1 0.00832(15) 0.18272(9) 0.22450(18) 0.0167(4) Uani d P 0.469(2) . . Al
  Si1 0.00832(15) 0.18272(9) 0.22450(18) 0.0167(4) Uani d P 0.531(2) . . Si
  Al2 0.20313(15) 0.38148(10) 0.34697(18) 0.0165(3) Uani d P 0.469(2) . . Al
  Si2 0.20313(15) 0.38148(10) 0.34697(18) 0.0165(3) Uani d P 0.531(2) . . Si
  O1 0.0000 0.1381(3) 0.0000 0.0192(8) Uani d S 1 . . O
  O2 0.1209(6) 0.5000 0.2878(8) 0.0220(9) Uani d S 1 . . O
  O3 0.3266(5) 0.3626(3) 0.2241(5) 0.0259(7) Uani d . 1 . . O
  O4 0.0251(4) 0.3101(3) 0.2520(6) 0.0250(7) Uani d . 1 . . O
  O5 0.1865(4) 0.1264(3) 0.3970(5) 0.0245(7) Uani d . 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 0.0171(3) 0.0182(3) 0.0232(3) 0.000 0.00635(16) 0.000
  Al1 0.0166(6) 0.0131(6) 0.0185(6) -0.0017(4) 0.0056(4) -0.0002(4)
  Si1 0.0166(6) 0.0131(6) 0.0185(6) -0.0017(4) 0.0056(4) -0.0002(4)
  Al2 0.0170(6) 0.0140(6) 0.0166(6) -0.0013(4) 0.0054(4) 0.0003(4)
  Si2 0.0170(6) 0.0140(6) 0.0166(6) -0.0013(4) 0.0054(4) 0.0003(4)
  O1 0.023(2) 0.0156(19) 0.0177(18) 0.000 0.0076(16) 0.000
  O2 0.020(2) 0.0100(18) 0.032(2) 0.000 0.0071(18) 0.000
  O3 0.0267(16) 0.0248(17) 0.0249(16) 0.0031(13) 0.0096(13) 0.0016(13)
  O4 0.0231(15) 0.0182(15) 0.0337(17) -0.0008(12) 0.0120(13) 0.0031(13)
  O5 0.0232(15) 0.0255(16) 0.0221(15) 0.0004(13) 0.0072(12) -0.0030(13)
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 3_545 2.645(5) ?
  Ba1 O1 . 2.853(3) ?
  Ba1 O1 5 2.853(3) ?
  Ba1 O5 2 2.910(4) ?
  Ba1 O5 . 2.910(4) ?
  Ba1 O3 8_545 2.933(4) ?
  Ba1 O3 7 2.933(4) ?
  Ba1 O4 4 3.120(4) ?
  Ba1 O4 3_545 3.120(4) ?
  Ba1 Si1 5 3.619(2) ?
  Ba1 Al1 5 3.619(2) ?
  Ba1 Al1 6 3.619(2) ?
  Al1 O4 . 1.675(4) ?
  Al1 O3 4_455 1.676(4) ?
  Al1 O5 . 1.682(4) ?
  Al1 O1 . 1.694(2) ?
  Al1 Ba1 5 3.619(2) ?
  Al2 O3 . 1.669(4) ?
  Al2 O4 . 1.675(4) ?
  Al2 O2 . 1.681(2) ?
  Al2 O5 7_556 1.683(4) ?
  Al2 Ba1 3_455 3.632(3) ?
  Al2 Ba1 7 3.826(3) ?
  O1 Si1 6 1.694(2) ?
  O1 Al1 6 1.694(2) ?
  O1 Ba1 5 2.853(3) ?
  O2 Si2 2_565 1.681(2) ?
  O2 Al2 2_565 1.681(2) ?
  O2 Ba1 3_455 2.645(5) ?
  O3 Si1 4 1.676(4) ?
  O3 Al1 4 1.676(4) ?
  O3 Ba1 7 2.933(4) ?
  O4 Ba1 3_455 3.120(4) ?
  O5 Si2 7_556 1.683(4) ?
  O5 Al2 7_556 1.683(4) ?