#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001032.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_1001032
_chemical_name_systematic          'Lead diniobium oxide'
_chemical_formula_structural       'Pb Nb2 O6'
_chemical_formula_sum              'Nb2 O6 Pb'
_publ_section_title
;
Nouvelles donnes structurales sur la variete ferroelectrique du
metaniobate de plomb  Pb Nb~2~ O~6~
;
loop_
_publ_author_name
  'Labbe, P'
  'Frey, M'
  'Allais, G'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    29
_journal_year                      1973
_journal_page_first                2204
_journal_page_last                 2210
_cell_length_a                     17.65(2)
_cell_length_b                     17.92(2)
_cell_length_c                     3.870(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1224.0
_cell_formula_units_Z              10
_symmetry_space_group_name_H-M     'C m 2 m'
_symmetry_Int_Tables_number        38
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  'x,y,-z'
  '-x,y,z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  Pb2+   2.000
  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
  Nb1   Nb5+   2 a 0. 0. 0. 1.  0 d
  Nb2   Nb5+   2 a 0. 0.5004(17) 0. 1.  0 d
  Nb3   Nb5+   4 d 0.1807(10) 0.1095(13) 0. 1.  0 d
  Nb4   Nb5+   4 d 0.318(1) 0.3935(13) 0. 1.  0 d
  Nb5   Nb5+   4 d 0.3942(12) 0.1802(14) 0. 1.  0 d
  Nb6   Nb5+   4 d 0.110(1) 0.3198(13) 0. 1.  0 d
  Pb1   Pb2+   4 e 0.3278(6) 0.0282(11) 0.5 1.  0 d
  Pb2   Pb2+   4 e 0.0062(25) 0.1970(12) 0.5 0.5  0 d
  Pb3   Pb2+   4 e 0.4832(10) 0.3452(13) 0.5 0.5  0 d
  Pb4   Pb2+   4 e 0.2549(11) 0.2504(14) 0.5 0.5  0 d
  O1    O2-    2 b 0. 0. 0.5 1.  0 d
  O2    O2-    2 b 0. 0.5 0.5 1.  0 d
  O3    O2-    4 e 0.151(9) 0.110(9) 0.5 1.  0 d
  O4    O2-    4 e 0.299(8) 0.395(9) 0.5 1.  0 d
  O5    O2-    4 e 0.402(8) 0.182(8) 0.5 1.  0 d
  O6    O2-    4 e 0.119(8) 0.297(8) 0.5 1.  0 d
  O7    O2-    4 d 0.083(9) 0.092(9) 0. 1.  0 d
  O8    O2-    4 d 0.139(9) 0.213(8) 0. 1.  0 d
  O9    O2-    4 d 0.221(7) 0.001(9) 0. 1.  0 d
  O10   O2-    4 d 0.279(9) 0.135(9) 0. 1.  0 d
  O11   O2-    4 d 0.417(9) 0.073(8) 0. 1.  0 d
  O12   O2-    4 d 0.081(9) 0.427(8) 0. 1.  0 d
  O13   O2-    4 d 0.209(8) 0.334(8) 0. 1.  0 d
  O14   O2-    4 d 0.331(8) 0.281(8) 0. 1.  0 d
  O15   O2-    4 d 0.433(8) 0.390(9) 0. 1.  0 d
  O16   O2-    2 a 0.5 0.235(12) 0. 1.  0 d
  O17   O2-    2 a 0. 0.252(12) 0. 1.  0 d
_refine_ls_R_factor_all            0.111