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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001353.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_1001353
_chemical_name_systematic          'Barium titanium niobium oxide (1/3/4/17)'
_chemical_formula_structural       'Ba Ti3 Nb4 O17'
_chemical_formula_sum              'Ba Nb4 O17 Ti3'
_publ_section_title
;
A M~3~ O~9~ (M~2~ O~4~)~n~: A series of oxides derived from the rutile
structure by chemical twinning
;
loop_
_publ_author_name
  'Mezaoui, D'
  'Michel, C'
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    21
_journal_year                      1986
_journal_page_first                1039
_journal_page_last                 1044
_cell_length_a                     6.639(7)
_cell_length_b                     8.957(11)
_cell_length_c                     21.145(16)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1257.4
_cell_formula_units_Z              4
_exptl_crystal_density_meas        4.89
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ti4+   4.000
  Nb5+   5.000
  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 c 0. 0.9807(9) 0.25 1.  0 d
  Ti1   Ti4+   8 f 0. 0.1026(13) 0.0568(4) 0.6  0 d
  Nb1   Nb5+   8 f 0. 0.1026(13) 0.0568(4) 0.4  0 d
  Ti2   Ti4+   8 f 0. 0.3446(10) 0.3404(4) 0.225  0 d
  Nb2   Nb5+   8 f 0. 0.3446(10) 0.3404(4) 0.775  0 d
  Ti3   Ti4+   8 f 0. 0.7359(10) 0.3878(6) 0.3  0 d
  Nb3   Nb5+   8 f 0. 0.7359(10) 0.3878(6) 0.7  0 d
  Ti4   Ti4+   4 b 0. 0.5 0.5 0.75  0 d
  Nb4   Nb5+   4 b 0. 0.5 0.5 0.25  0 d
  O1    O2-    8 f 0. 0.546(5) 0.3365(14) 1.  0 d
  O2    O2-    4 c 0. 0.304(5) 0.25 1.  0 d
  O3    O2-    8 f 0. 0.315(4) 0.4549(18) 1.  0 d
  O4    O2-    8 f 0. 0.889(5) 0.4539(13) 1.  0 d
  O5    O2-    8 f 0. 0.120(4) 0.3570(16) 1.  0 d
  O6    O2-   16 h 0.195(3) 0.197(3) 0.6571(10) 1.  0 d
  O7    O2-   16 h 0.280(4) 0.096(3) 0.4562(13) 1.  0 d
_refine_ls_R_factor_all            0.09
_cod_database_code 1001353