#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001009.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_1001009
_chemical_name_systematic          'Lead diniobium oxide'
_chemical_formula_structural       'PB NB2 O6'
_chemical_formula_sum              'Nb2 O6 Pb'
_publ_section_title
;
Structure cristalline de la phase ferroelectrique du niobate de plomb
Pb Nb~2~ O~6~ . Deplacements des atomes metalliques et interpretation
de la surstructure
;
loop_
_publ_author_name
  'Labbe, P'
  'Frey, M'
  'Raveau, B'
  'Monier, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                2201
_journal_page_last                 2212
_cell_length_a                     35.292(5)
_cell_length_b                     17.943(5)
_cell_length_c                     7.746(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4905.1
_cell_formula_units_Z              40
_symmetry_space_group_name_H-M     'B b 21 m'
_symmetry_Int_Tables_number        36
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,y,-z'
  '-x,1/2+y,-z'
  '-x,1/2+y,z'
  '1/2+x,y,1/2+z'
  '1/2+x,y,1/2-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
  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+   8 b 0.1249(3) 0.4997 0.25 1.  0 d
  Nb2   Nb5+   8 b 0.1252(4) -0.0005(5) 0.25 1.  0 d
  Nb3   Nb5+   8 b 0.0353(2) 0.6100(6) 0.25 1.  0 d
  Nb4   Nb5+   8 b 0.2149(2) 0.6106(6) 0.25 1.  0 d
  Nb5   Nb5+   8 b 0.0338(2) 0.3940(5) 0.25 1.  0 d
  Nb6   Nb5+   8 b 0.2160(2) 0.3949(6) 0.25 1.  0 d
  Nb7   Nb5+   8 b 0.0716(2) 0.1792(5) 0.25 1.  0 d
  Nb8   Nb5+   8 b 0.1778(3) 0.1865(8) 0.25 1.  0 d
  Nb9   Nb5+   8 b 0.0698(2) 0.8219(6) 0.25 1.  0 d
  Nb10  Nb5+   8 b 0.1804(2) 0.8212(6) 0.25 1.  0 d
  Pb1   Pb2+   4 a 0.0385(2) 0.0235(4) 0. 1.  0 d
  Pb2   Pb2+   4 a 0.0395(2) 0.0297(4) 0.5 1.  0 d
  Pb3   Pb2+   4 a 0.2095(2) 0.0335(4) 0. 1.  0 d
  Pb4   Pb2+   4 a 0.2128(2) 0.0182(4) 0.5 1.  0 d
  Pb5   Pb2+   4 a 0.1274(2) 0.6999(3) 0. 1.  0 d
  Pb6   Pb2+   4 a 0.1303(2) 0.6902(4) 0.5 1.  0 d
  Pb7   Pb2+   4 a 0.1301(2) 0.3449(4) 0.5 1.  0 d
  Pb8   Pb2+   4 a 0.1173(2) 0.3438(4) 0. 1.  0 d
  Pb9   Pb2+   4 a 0.0017(4) 0.2482(7) 0. 0.5  0 d
  Pb10  Pb2+   4 a 0.2477(3) 0.2486(7) 0. 0.5  0 d
  Pb11  Pb2+   4 a 0.0010(3) 0.2497(7) 0.5 0.5  0 d
  Pb12  Pb2+   4 a 0.2481(3) 0.2489(7) 0.5 0.5  0 d
  O1    O2-    4 a 0.1128(25) 0.4837(51) 0. 1.  0 d
  O2    O2-    4 a 0.3672(24) -0.0095(50) 0. 1.  0 d
  O3    O2-    4 a 0.1421(25) -0.0071(57) 0. 1.  0 d
  O4    O2-    4 a 0.3870(24) 0.4945(54) 0. 1.  0 d
  O5    O2-    4 a 0.4607(25) 0.1001(59) 0.5 1.  0 d
  O6    O2-    4 a 0.4751(25) 0.1039(55) 0. 1.  0 d
  O7    O2-    4 a 0.2762(25) 0.0964(55) 0.5 1.  0 d
  O8    O2-    4 a 0.2912(25) 0.1121(57) 0. 1.  0 d
  O9    O2-    4 a 0.0410(24) 0.3837(58) 0. 1.  0 d
  O10   O2-    4 a 0.0288(25) 0.4062(59) 0.5 1.  0 d
  O11   O2-    4 a 0.2264(25) 0.3851(59) 0. 1.  0 d
  O12   O2-    4 a 0.2038(24) 0.3734(57) 0.5 1.  0 d
  O13   O2-    4 a 0.0736(25) 0.2064(56) 0. 1.  0 d
  O14   O2-    4 a 0.0660(25) 0.1515(56) 0.5 1.  0 d
  O15   O2-    4 a 0.1749(25) 0.1677(56) 0. 1.  0 d
  O16   O2-    4 a 0.1854(25) 0.1777(60) 0.5 1.  0 d
  O17   O2-    4 a 0.4276(26) 0.2978(56) 0.5 1.  0 d
  O18   O2-    4 a 0.4269(24) 0.3122(56) 0. 1.  0 d
  O19   O2-    4 a 0.3304(25) 0.3135(55) 0.5 1.  0 d
  O20   O2-    4 a 0.3193(26) 0.2863(53) 0. 1.  0 d
  O21   O2-    8 b 0.4113(19) 0.0708(41) 0.2174(95) 1.  0 d
  O22   O2-    8 b 0.3389(19) 0.0753(42) 0.2707(93) 1.  0 d
  O23   O2-    8 b 0.4463(16) 0.2128(42) 0.2089(96) 1.  0 d
  O24   O2-    8 b 0.3042(17) 0.2129(43) 0.2740(99) 1.  0 d
  O25   O2-    8 b 0.0139(17) 0.4963(42) 0.2193(90) 1.  0 d
  O26   O2-    8 b 0.2347(17) 0.4911(42) 0.2690(87) 1.  0 d
  O27   O2-    8 b 0.0172(19) 0.1299(42) 0.2336(99) 1.  0 d
  O28   O2-    8 b 0.2318(18) 0.1403(38) 0.2055(97) 1.  0 d
  O29   O2-    8 b 0.0856(19) 0.0702(41) 0.2312(94) 1.  0 d
  O30   O2-    8 b 0.1619(18) 0.0726(39) 0.2848(95) 1.  0 d
  O31   O2-    8 b 0.1268(17) 0.2127(35) 0.2805(91) 1.  0 d
  O32   O2-    8 b 0.377(2) 0.2742(33) 0.2426(97) 1.  0 d
  O33   O2-    8 b 0.4110(19) 0.4187(41) 0.2839(95) 1.  0 d
  O34   O2-    8 b 0.3401(18) 0.4255(39) 0.2050(99) 1.  0 d
  O35   O2-    8 b 0.4836(17) 0.3492(42) 0.2739(86) 1.  0 d
  O36   O2-    8 b 0.2703(17) 0.3430(41) 0.2745(86) 1.  0 d
  O37   O2-    8 b 0.0509(18) 0.2695(41) 0.2979(99) 1.  0 d
  O38   O2-    8 b 0.2000(19) 0.2816(40) 0.2504(99) 1.  0 d
  O39   O2-    8 b 0.0851(18) 0.4048(41) 0.2808(91) 1.  0 d
  O40   O2-    8 b 0.1612(18) 0.4113(40) 0.2207(97) 1.  0 d
_refine_ls_R_factor_all            0.062