#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008790.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_1008790
_chemical_name_systematic          'Zirconium titanium oxide (0.5/0.5/2) - HT'
_chemical_name_mineral             'Srilankite'
_chemical_compound_source
;
synthetic from oxides, quenched from above 1423K
;
_chemical_formula_structural       '(Zr.5 Ti.5) O2'
_chemical_formula_sum            'O2 Ti0.5 Zr0.5'
_[local]_cod_chemical_formula_sum_orig 'O2 Ti.5 Zr.5'
_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                     4.8042(2)
_cell_length_b                     5.4825(3)
_cell_length_c                     5.0313(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       132.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        5.06
_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. 0.265(1) 0.25 0.5  0 d
  Ti1   Ti4+   4 c 0. 0.265 0.25 0.5  0 d
  O1    O2-    8 d 0.2704(4) 0.1004(3) 0.0700(3) 1.  0 d
_refine_ls_R_factor_all            0.0779