#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007027.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_1007027
_chemical_name_systematic
;
DIBARIUM ZINC CYCLO-TRIPHOSPHATE DECAHYDRATE
;
_chemical_formula_structural       'BA2 ZN (P3 O9)2 (H2 O)10'
_chemical_formula_sum            'Ba2 H20 O28 P6 Zn'
_[local]_cod_chemical_formula_sum_orig 'H20 Ba2 O28 P6 Zn'
_publ_section_title
;
Structure cristalline du trimetaphosphate de baryum-zinc decahydrate
Ba~2~ Zn (P~3~ O~9~)~2~ (H~2~ O)~10~
;
loop_
_publ_author_name
  'Durif, A'
  'Averbuch-Pouchot, M T'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    31
_journal_year                      1975
_journal_page_first                2680
_journal_page_last                 2682
_cell_length_a                     26.52(3)
_cell_length_b                     7.625(5)
_cell_length_c                     12.92(1)
_cell_angle_alpha                  90
_cell_angle_beta                   100.93(5)
_cell_angle_gamma                  90
_cell_volume                       2565.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zn2+   2.000
  Ba2+   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
  Zn1   Zn2+   4 e 0. 0.2551(3) 0.25 1.  0 d
  Ba1   Ba2+   8 f 0.22102(3) 0.29285(11) 0.31759(6) 1.  0 d
  P1    P5+    8 f 0.3170(1) 0.2931(5) 0.1612(3) 1.  0 d
  P2    P5+    8 f 0.1026(1) 0.0286(5) 0.3692(3) 1.  0 d
  P3    P5+    8 f 0.3349(1) 0.3544(5) 0.9497(3) 1.  0 d
  O1    O2-    8 f 0.3847(4) 0.4472(16) 0.0101(8) 1.  0 d
  O2    O2-    8 f 0.3164(4) 0.2373(14) 0.0379(8) 1.  0 d
  O3    O2-    8 f 0.3741(4) 0.3799(15) 0.1981(8) 1.  0 d
  O4    O2-    8 f 0.3165(5) 0.1328(15) 0.2275(9) 1.  0 d
  O5    O2-    8 f 0.2761(4) 0.4271(14) 0.1612(9) 1.  0 d
  O6    O2-    8 f 0.1306(4) 0.1949(15) 0.3655(10) 1.  0 d
  O7    O2-    8 f 0.0448(4) 0.0268(15) 0.3279(9) 1.  0 d
  O8    O2-    8 f 0.1482(4) 0.2707(18) 0.1239(8) 1.  0 d
  O9    O2-    8 f 0.2042(5) 0.0176(19) 0.0873(10) 1.  0 d
  O10   O2-    8 f 0.2952(4) 0.1299(16) 0.4763(8) 1.  0 d
  O11   O2-    8 f 0.0448(5) 0.4348(19) 0.3183(13) 1.  0 d
  O12   O2-    8 f 0.3986(5) 0.1207(22) 0.4064(11) 1.  0 d
  O13   O2-    8 f 0.0455(5) 0.2275(24) 0.1399(10) 1.  0 d
  O14   O2-    8 f 0.4987(6) 0.2227(22) 0.0901(15) 1.  0 d
  H1    H1+    8 f -1. -1. -1. 10.  0 dum
_refine_ls_R_factor_all            0.059
_cod_database_code 1007027