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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007014.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_1007014
_chemical_name_systematic
;
BARIUM SILVER CYCLO-TRIPHOSPHATE TETRAHYDRATE
;
_chemical_formula_structural       'BA AG P3 O9 (H2 O)4'
_chemical_formula_sum              'H8 Ag Ba O13 P3'
_publ_section_title
;
Structure cristalline du trimetaphosphate de baryum-argent
tetrahydrate. Ba Ag P~3~ O~9~ (H~2~ O)~4~
;
loop_
_publ_author_name
  'Seethanen, D'
  'Durif, A'
  'Guitel, 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                2716
_journal_page_last                 2719
_cell_length_a                     21.35(3)
_cell_length_b                     7.163(3)
_cell_length_c                     18.35(2)
_cell_angle_alpha                  90
_cell_angle_beta                   121.72(5)
_cell_angle_gamma                  90
_cell_volume                       2387.1
_cell_formula_units_Z              8
_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
  Ba2+   2.000
  Ag1+   1.000
  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
  Ba1   Ba2+   8 f 0.44034(2) 0.32198(6) 0.06074(2) 1.  0 d
  Ag1   Ag1+   8 f 0.27764(3) 0.42764(9) 0.07760(4) 1.  0 d
  P1    P5+    8 f 0.13641(9) 0.33347(25) 0.40286(10) 1.  0 d
  P2    P5+    8 f 0.40221(8) 0.09610(24) 0.23051(10) 1.  0 d
  P3    P5+    8 f 0.25112(8) 0.48298(24) 0.37716(10) 1.  0 d
  O1    O2-    8 f 0.08448(23) 0.40733(65) 0.30636(28) 1.  0 d
  O2    O2-    8 f 0.21532(24) 0.33641(72) 0.41028(31) 1.  0 d
  O3    O2-    8 f 0.31905(23) 0.06412(70) 0.20774(28) 1.  0 d
  O4    O2-    8 f 0.11968(28) 0.13528(73) 0.40662(35) 1.  0 d
  O5    O2-    8 f 0.13696(31) 0.46828(84) 0.46386(33) 1.  0 d
  O6    O2-    8 f 0.45094(26) 0.09215(76) 0.32484(31) 1.  0 d
  O7    O2-    8 f 0.40318(27) 0.25914(74) 0.18150(31) 1.  0 d
  O8    O2-    8 f 0.29538(26) 0.37996(72) 0.34926(33) 1.  0 d
  O9    O2-    8 f 0.21217(26) 0.13314(67) 0.05735(31) 1.  0 d
  O10   O2-    8 f 0.24521(35) 0.49992(90) 0.17995(38) 1.  2 d
  O11   O2-    8 f 0.44185(26) 0.32817(84) 0.47263(32) 1.  2 d
  O12   O2-    8 f 0.10019(35) 0.34198(99) 0.09741(43) 1.  2 d
  O13   O2-    8 f 0.05529(41) 0.04155(106) 0.18196(46) 1.  2 d
  H1    H1+    8 f -1. -1. -1. 8.  0 dum
_refine_ls_R_factor_all            0.035