#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013137.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_2013137
_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  'Al1.60 Ba0.80 O8 Si2.40'
_chemical_formula_sum  'Al1.60 Ba0.80 O8 Si2.40'
_chemical_formula_weight  348.12
_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  8.6090(8)
_cell_length_b  13.0658(12)
_cell_length_c  7.2047(7)
_cell_angle_alpha  90
_cell_angle_beta  115.418(2)
_cell_angle_gamma  90
_cell_volume  731.96(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  292(2)
_exptl_crystal_density_diffrn  3.159
_diffrn_ambient_temperature  292(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 0.28318(3) 0.0000 0.13152(4) 0.01796(8) Uani d SP 0.7976(14) . . Ba
  Al1 0.00846(7) 0.18359(4) 0.22433(8) 0.01116(13) Uani d P 0.3988(7) . . Al
  Si1 0.00846(7) 0.18359(4) 0.22433(8) 0.01116(13) Uani d P 0.6012(7) . . Si
  Al2 0.20494(7) 0.38160(4) 0.34646(8) 0.01057(13) Uani d P 0.3988(7) . . Al
  Si2 0.20494(7) 0.38160(4) 0.34646(8) 0.01057(13) Uani d P 0.6012(7) . . Si
  O1 0.0000 0.14056(16) 0.0000 0.0175(4) Uani d S 1 . . O
  O2 0.1254(3) 0.5000 0.2877(4) 0.0193(4) Uani d S 1 . . O
  O3 0.3272(2) 0.36019(13) 0.2256(3) 0.0233(3) Uani d . 1 . . O
  O4 0.0273(2) 0.31038(12) 0.2538(3) 0.0203(3) Uani d . 1 . . O
  O5 0.1850(2) 0.12649(13) 0.4000(2) 0.0212(3) 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 0.01254(11) 0.02096(12) 0.01868(12) 0.000 0.00509(8) 0.000
  Al1 0.0109(2) 0.0127(2) 0.0102(3) -0.00217(18) 0.0049(2) -0.00089(19)
  Si1 0.0109(2) 0.0127(2) 0.0102(3) -0.00217(18) 0.0049(2) -0.00089(19)
  Al2 0.0103(2) 0.0106(2) 0.0108(3) -0.00013(17) 0.0046(2) -0.00002(18)
  Si2 0.0103(2) 0.0106(2) 0.0108(3) -0.00013(17) 0.0046(2) -0.00002(18)
  O1 0.0206(10) 0.0215(10) 0.0124(10) 0.000 0.0090(8) 0.000
  O2 0.0145(9) 0.0120(9) 0.0280(12) 0.000 0.0057(9) 0.000
  O3 0.0205(8) 0.0279(8) 0.0237(9) 0.0037(6) 0.0117(7) -0.0002(7)
  O4 0.0189(7) 0.0188(7) 0.0234(8) -0.0027(5) 0.0092(6) -0.0008(6)
  O5 0.0201(7) 0.0249(8) 0.0165(7) 0.0010(6) 0.0058(6) 0.0004(6)
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 2.665(2) ?
  Ba1 O1 5 2.8689(14) ?
  Ba1 O1 . 2.8689(14) ?
  Ba1 O5 . 2.9307(17) ?
  Ba1 O5 2 2.9307(17) ?
  Ba1 O3 8_545 2.9599(17) ?
  Ba1 O3 7 2.9599(17) ?
  Ba1 O4 4 3.1212(16) ?
  Ba1 O4 3_545 3.1212(16) ?
  Ba1 Si1 5 3.6201(6) ?
  Ba1 Al1 5 3.6201(6) ?
  Ba1 Al1 6 3.6201(6) ?
  Al1 O3 4_455 1.6653(17) ?
  Al1 O4 . 1.6692(16) ?
  Al1 O5 . 1.6784(16) ?
  Al1 O1 . 1.6830(9) ?
  Al1 Ba1 5 3.6201(6) ?
  Al2 O3 . 1.6530(17) ?
  Al2 O5 7_556 1.6615(16) ?
  Al2 O4 . 1.6656(16) ?
  Al2 O2 . 1.6710(10) ?
  Al2 Ba1 3_455 3.6261(6) ?
  Al2 Ba1 7 3.8164(7) ?