#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008697.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_1008697
_chemical_name_systematic          'Zirconium titanium oxide (5/7/24)'
_chemical_formula_structural       '(Zr4.76 Ti7.24) O24'
_chemical_formula_sum              'O24 Ti7.24 Zr4.76'
_publ_section_title
;
Powder neutron diffraction study of Zr Ti O4, Zr5 Ti7 O24 and Fe Nb2 O6
;
loop_
_publ_author_name
  'Bordet, P'
  'McHale, A'
  'Santoro, A'
  'Roth, R S'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    64
_journal_year                      1986
_journal_page_first                30
_journal_page_last                 46
_cell_length_a                     14.3574(6)
_cell_length_b                     5.3247(3)
_cell_length_c                     5.0200(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       383.8
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zr4+   4.000
  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
  Zr1   Zr4+   4 c 0. 0.2629(8) 0.25 0.968(3)  0 d
  Ti1   Ti4+   4 c 0. 0.2629(8) 0.25 0.032(3)  0 d
  Zr2   Zr4+   8 d 0.3324(5) 0.3335(14) 0.1798(14) 0.111(5)  0 d
  Ti2   Ti4+   8 d 0.3324(5) 0.3335(14) 0.1798(14) 0.889(5)  0 d
  O1    O2-    8 d 0.0873(2) 0.0668(7) -0.0234(5) 1.  0 d
  O2    O2-    8 d 0.4194(2) 0.0824(6) 0.0599(5) 1.  0 d
  O3    O2-    8 d 0.7600(2) 0.1226(6) 0.1402(6) 1.  0 d
_refine_ls_R_factor_all            0.0989
_cod_database_code 1008697