#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007250.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_1007250
_chemical_name_systematic
;
Trilead bis(cyclo-triphosphate(V)) trihydrate
;
_chemical_formula_structural       'Pb3 (P3 O9)2 (H2 O)3'
_chemical_formula_sum              'H6 O21 P6 Pb3'
_publ_section_title
;
Structure cristalline du trimetaphosphate de plomb trihydrate, Pb3 (P3
O9)2 (H2 O)3
;
loop_
_publ_author_name
  'Brunel-Lauegt, M'
  'Tordjman, I'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    32
_journal_year                      1976
_journal_page_first                3246
_journal_page_last                 3249
_cell_length_a                     11.957(5)
_cell_length_b                     11.957(5)
_cell_length_c                     12.270(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1754.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 41 21 2'
_symmetry_Int_Tables_number        92
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-y,1/2+x,1/4+z'
  '1/2+y,1/2-x,3/4+z'
  'y,x,-z'
  '-y,-x,1/2-z'
  '1/2-x,1/2+y,1/4-z'
  '1/2+x,1/2-y,3/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
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+   4 a 0.1196(1) 0.1196(1) 0. 1.  0 d
  Pb2   Pb2+   8 b 0.1478(2) 0.4259(1) 0.5370(1) 1.  0 d
  P1    P5+    8 b 0.4201(9) 0.1561(9) 0.0413(8) 1.  0 d
  P2    P5+    8 b 0.5965(9) 0.3142(9) 0.0374(10) 1.  0 d
  P3    P5+    8 b 0.4431(8) 0.3145(8) 0.2133(8) 1.  0 d
  O1    O2-    8 b 0.486(2) 0.064(2) 0.092(2) 1.  0 d
  O2    O2-    8 b 0.333(2) 0.125(2) -0.035(2) 1.  0 d
  O3    O2-    8 b 0.639(2) 0.397(2) -0.043(2) 1.  0 d
  O4    O2-    8 b 0.684(2) 0.240(2) 0.093(2) 1.  0 d
  O5    O2-    8 b 0.368(2) 0.400(2) 0.263(2) 1.  0 d
  O6    O2-    8 b 0.506(2) 0.243(2) 0.290(2) 1.  0 d
  O7    O2-    8 b 0.506(2) 0.237(2) -0.023(2) 1.  0 d
  O8    O2-    8 b 0.519(2) 0.379(2) 0.131(2) 1.  0 d
  O9    O2-    8 b 0.373(2) 0.242(2) 0.130(2) 1.  0 d
  O10   O2-    8 b 0.139(2) 0.390(2) 0.311(2) 1.  0 d
  O11   O2-    4 a 0.635(2) 0.635(2) 0. 1.  0 d
  H1    H1+    8 b -1. -1. -1. 3.  0 dum
_refine_ls_R_factor_all            0.07
_cod_database_code 1007250
_journal_paper_doi 10.1107/S0567740876010030