#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001269.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_1001269
_chemical_name_systematic          'Dibarium trititanium tetraniobium oxide'
_chemical_formula_structural       'Ba2 Ti3 Nb4 O18'
_chemical_formula_sum              'Ba2 Nb4 O18 Ti3'
_publ_section_title
;
Syntheses and Structure of a New Titanoniobate: The
Trititanotetraniobate of Dibarium, Ba~2~ Ti~3~ Nb~4~
O~18~
;
loop_
_publ_author_name                  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    40
_journal_year                      1984
_journal_page_first                9
_journal_page_last                 11
_cell_length_a                     10.000(3)
_cell_length_b                     9.959(3)
_cell_length_c                     7.315(2)
_cell_angle_alpha                  90
_cell_angle_beta                   111.29(2)
_cell_angle_gamma                  90
_cell_volume                       678.8
_cell_formula_units_Z              2
_exptl_crystal_density_meas        5.27
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Nb5+   5.000
  Ti4+   4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   4 e 0.20448(3) 0.08876(3) 0.06374(4) 1.  0 d
  Nb1   Nb5+   4 e 0.10467(7) 0.75127(4) 0.35107(5) 1.  0 d
  Ti1   Ti4+   2 c 0. 0.5 0. 1.  0 d
  Nb2   Nb5+   4 e 0.5182(1) 0.2697(1) 0.5095(1) 0.5  0 d
  Ti2   Ti4+   4 e 0.5182(1) 0.2697(1) 0.5095(1) 0.5  0 d
  Nb3   Nb5+   4 e 0.3795(1) 0.0151(1) 0.6055(1) 0.5  0 d
  Ti3   Ti4+   4 e 0.3795(1) 0.0151(1) 0.6055(1) 0.5  0 d
  O1    O2-    4 e 0.4047(4) 0.0907(3) 0.8515(4) 1.  0 d
  O2    O2-    4 e 0.5814(3) 0.084(3) 0.6211(4) 1.  0 d
  O3    O2-    4 e 0.8074(3) 0.0709(3) 0.4761(4) 1.  0 d
  O4    O2-    4 e 0.9843(3) 0.0883(3) 0.2516(5) 1.  0 d
  O5    O2-    4 e 0.0697(3) 0.1617(3) 0.6458(4) 1.  0 d
  O6    O2-    4 e 0.3237(3) 0.1719(3) 0.4633(4) 1.  0 d
  O7    O2-    4 e 0.5096(3) 0.1626(3) 0.2545(4) 1.  0 d
  O8    O2-    4 e 0.7001(3) 0.1740(3) 0.0459(5) 1.  0 d
  O9    O2-    4 e 0.8990(4) 0.1688(3) 0.8755(4) 1.  0 d
_refine_ls_R_factor_all            0.043