#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001168.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_1001168
_chemical_name_systematic          'Lead niobium titanium oxide (2/1.3/.7/6.7)'
_chemical_formula_structural       'Pb2 Nb1.33 Ti.66 O6.66'
_chemical_formula_sum            'Nb1.33 O6.66 Pb2 Ti0.66'
_[local]_cod_chemical_formula_sum_orig 'Nb1.33 O6.66 Pb2 Ti.66'
_publ_section_title
;
Contribution a l'etude du compose Pb~2-x~ M~2~ O~7-y~ (M = Nb, Ti)
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_[local]_cod_cif_authors_sg_H-M  'F d -3 m Z'
loop_
_publ_author_name
  'Bachelier, J'
  'Hervieu, M'
  'Quemeneur, E'
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_coden_ASTM                BSCFAS
_journal_volume                    1973
_journal_year                      1973
_journal_page_first                2593
_journal_page_last                 2595
_cell_length_a                     10.52
_cell_length_b                     10.52
_cell_length_c                     10.52
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1164.3
_cell_formula_units_Z              8
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/4-y,1/4-z'
  '1/4-x,y,1/4-z'
  '1/4-x,1/4-y,z'
  'y,z,x'
  '1/4-y,1/4-z,x'
  'y,1/4-z,1/4-x'
  '1/4-y,z,1/4-x'
  'z,x,y'
  '1/4-z,x,1/4-y'
  '1/4-z,1/4-x,y'
  'z,1/4-x,1/4-y'
  'x,z,y'
  'x,1/4-z,1/4-y'
  '1/4-x,1/4-z,y'
  '1/4-x,z,1/4-y'
  'y,x,z'
  '1/4-y,x,1/4-z'
  'y,1/4-x,1/4-z'
  '1/4-y,1/4-x,z'
  'z,y,x'
  '1/4-z,1/4-y,x'
  '1/4-z,y,1/4-x'
  'z,1/4-y,1/4-x'
  '-x,-y,-z'
  '-x,3/4+y,3/4+z'
  '3/4+x,-y,3/4+z'
  '3/4+x,3/4+y,-z'
  '-y,-z,-x'
  '3/4+y,3/4+z,-x'
  '-y,3/4+z,3/4+x'
  '3/4+y,-z,3/4+x'
  '-z,-x,-y'
  '3/4+z,-x,3/4+y'
  '3/4+z,3/4+x,-y'
  '-z,3/4+x,3/4+y'
  '-x,-z,-y'
  '-x,3/4+z,3/4+y'
  '3/4+x,3/4+z,-y'
  '3/4+x,-z,3/4+y'
  '-y,-x,-z'
  '3/4+y,-x,3/4+z'
  '-y,3/4+x,3/4+z'
  '3/4+y,3/4+x,-z'
  '-z,-y,-x'
  '3/4+z,3/4+y,-x'
  '3/4+z,-y,3/4+x'
  '-z,3/4+y,3/4+x'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'x,3/4-y,3/4-z'
  '1/2+x,1/4-y,3/4-z'
  '1/2+x,3/4-y,1/4-z'
  '1/4-x,1/2+y,3/4-z'
  '3/4-x,y,3/4-z'
  '3/4-x,1/2+y,1/4-z'
  '1/4-x,3/4-y,1/2+z'
  '3/4-x,1/4-y,1/2+z'
  '3/4-x,3/4-y,z'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  '1/4-y,3/4-z,1/2+x'
  '3/4-y,1/4-z,1/2+x'
  '3/4-y,3/4-z,x'
  'y,3/4-z,3/4-x'
  '1/2+y,1/4-z,3/4-x'
  '1/2+y,3/4-z,1/4-x'
  '1/4-y,1/2+z,3/4-x'
  '3/4-y,z,3/4-x'
  '3/4-y,1/2+z,1/4-x'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  '1/4-z,1/2+x,3/4-y'
  '3/4-z,x,3/4-y'
  '3/4-z,1/2+x,1/4-y'
  '1/4-z,3/4-x,1/2+y'
  '3/4-z,1/4-x,1/2+y'
  '3/4-z,3/4-x,y'
  'z,3/4-x,3/4-y'
  '1/2+z,1/4-x,3/4-y'
  '1/2+z,3/4-x,1/4-y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  'x,3/4-z,3/4-y'
  '1/2+x,1/4-z,3/4-y'
  '1/2+x,3/4-z,1/4-y'
  '1/4-x,3/4-z,1/2+y'
  '3/4-x,1/4-z,1/2+y'
  '3/4-x,3/4-z,y'
  '1/4-x,1/2+z,3/4-y'
  '3/4-x,z,3/4-y'
  '3/4-x,1/2+z,1/4-y'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  '1/4-y,1/2+x,3/4-z'
  '3/4-y,x,3/4-z'
  '3/4-y,1/2+x,1/4-z'
  'y,3/4-x,3/4-z'
  '1/2+y,1/4-x,3/4-z'
  '1/2+y,3/4-x,1/4-z'
  '1/4-y,3/4-x,1/2+z'
  '3/4-y,1/4-x,1/2+z'
  '3/4-y,3/4-x,z'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  '1/4-z,3/4-y,1/2+x'
  '3/4-z,1/4-y,1/2+x'
  '3/4-z,3/4-y,x'
  '1/4-z,1/2+y,3/4-x'
  '3/4-z,y,3/4-x'
  '3/4-z,1/2+y,1/4-x'
  'z,3/4-y,3/4-x'
  '1/2+z,1/4-y,3/4-x'
  '1/2+z,3/4-y,1/4-x'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-x,1/4+y,1/4+z'
  '1/2-x,3/4+y,1/4+z'
  '1/2-x,1/4+y,3/4+z'
  '3/4+x,1/2-y,1/4+z'
  '1/4+x,-y,1/4+z'
  '1/4+x,1/2-y,3/4+z'
  '3/4+x,1/4+y,1/2-z'
  '1/4+x,3/4+y,1/2-z'
  '1/4+x,1/4+y,-z'
  '-y,1/2-z,1/2-x'
  '1/2-y,-z,1/2-x'
  '1/2-y,1/2-z,-x'
  '3/4+y,1/4+z,1/2-x'
  '1/4+y,3/4+z,1/2-x'
  '1/4+y,1/4+z,-x'
  '-y,1/4+z,1/4+x'
  '1/2-y,3/4+z,1/4+x'
  '1/2-y,1/4+z,3/4+x'
  '3/4+y,1/2-z,1/4+x'
  '1/4+y,-z,1/4+x'
  '1/4+y,1/2-z,3/4+x'
  '-z,1/2-x,1/2-y'
  '1/2-z,-x,1/2-y'
  '1/2-z,1/2-x,-y'
  '3/4+z,1/2-x,1/4+y'
  '1/4+z,-x,1/4+y'
  '1/4+z,1/2-x,3/4+y'
  '3/4+z,1/4+x,1/2-y'
  '1/4+z,3/4+x,1/2-y'
  '1/4+z,1/4+x,-y'
  '-z,1/4+x,1/4+y'
  '1/2-z,3/4+x,1/4+y'
  '1/2-z,1/4+x,3/4+y'
  '-x,1/2-z,1/2-y'
  '1/2-x,-z,1/2-y'
  '1/2-x,1/2-z,-y'
  '-x,1/4+z,1/4+y'
  '1/2-x,3/4+z,1/4+y'
  '1/2-x,1/4+z,3/4+y'
  '3/4+x,1/4+z,1/2-y'
  '1/4+x,3/4+z,1/2-y'
  '1/4+x,1/4+z,-y'
  '3/4+x,1/2-z,1/4+y'
  '1/4+x,-z,1/4+y'
  '1/4+x,1/2-z,3/4+y'
  '-y,1/2-x,1/2-z'
  '1/2-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '3/4+y,1/2-x,1/4+z'
  '1/4+y,-x,1/4+z'
  '1/4+y,1/2-x,3/4+z'
  '-y,1/4+x,1/4+z'
  '1/2-y,3/4+x,1/4+z'
  '1/2-y,1/4+x,3/4+z'
  '3/4+y,1/4+x,1/2-z'
  '1/4+y,3/4+x,1/2-z'
  '1/4+y,1/4+x,-z'
  '-z,1/2-y,1/2-x'
  '1/2-z,-y,1/2-x'
  '1/2-z,1/2-y,-x'
  '3/4+z,1/4+y,1/2-x'
  '1/4+z,3/4+y,1/2-x'
  '1/4+z,1/4+y,-x'
  '3/4+z,1/2-y,1/4+x'
  '1/4+z,-y,1/4+x'
  '1/4+z,1/2-y,3/4+x'
  '-z,1/4+y,1/4+x'
  '1/2-z,3/4+y,1/4+x'
  '1/2-z,1/4+y,3/4+x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   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
  Pb1   Pb2+  16 c 0. 0. 0. 1.  0 d
  Nb1   Nb5+  16 d 0.5 0.5 0.5 0.667  0 d
  Ti1   Ti4+  16 d 0.5 0.5 0.5 0.333  0 d
  O1    O2-   48 f 0.439 0.125 0.125 1.  0 d
  O2    O2-    8 a 0.125 0.125 0.125 0.6667  0 d
_refine_ls_R_factor_all            0.059