#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007034.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_1007034
_chemical_name_systematic          'Barium ammonium cyclo-triphosphate hydrate'
_chemical_formula_structural       'Ba (N H4) P3 O9 (H2 O)'
_chemical_formula_sum              'H6 Ba N O10 P3'
_publ_section_title
;
Donnees cristallographiques sur Ba (N H~4~) P~3~ O~9~ (H~2~ O) et Ba Tl
P~3~ O~9~ (H~2~ O). Structure cristalline de Ba (N H~4~) P~3~ O~9~
(H~2~ O)
;
loop_
_publ_author_name
  'Durif, A'
  'Marin, C'
  'Bassi, G'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    98
_journal_year                      1975
_journal_page_first                19
_journal_page_last                 24
_cell_length_a                     11.70(1)
_cell_length_b                     12.12(1)
_cell_length_c                     7.559(8)
_cell_angle_alpha                  90
_cell_angle_beta                   101.05(5)
_cell_angle_gamma                  90
_cell_volume                       1052.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  P5+    5.000
  O2-   -2.000
  N3-   -3.000
  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+   4 e 0.12532(4) 0.07340(4) 0.24255(6) 1.  0 d
  P1    P5+    4 e 0.07915(17) 0.17346(16) 0.74102(25) 1.  0 d
  P2    P5+    4 e 0.42690(19) 0.13871(18) 0.24957(29) 1.  0 d
  P3    P5+    4 e 0.14876(17) 0.34727(16) -0.00273(26) 1.  0 d
  O1    O2-    4 e 0.04103(56) 0.40992(47) 0.87519(88) 1.  0 d
  O2    O2-    4 e 0.17390(49) 0.25283(46) 0.86072(79) 1.  0 d
  O3    O2-    4 e 0.48118(52) 0.24039(50) 0.15609(83) 1.  0 d
  O4    O2-    4 e 0.13103(57) 0.12985(56) 0.59375(86) 1.  0 d
  O5    O2-    4 e 0.03118(58) 0.09834(50) 0.86435(89) 1.  0 d
  O6    O2-    4 e 0.34433(65) 0.17607(70) 0.35837(115) 1.  0 d
  O7    O2-    4 e 0.38530(96) 0.05480(75) 0.10854(114) 1.  0 d
  O8    O2-    4 e 0.10995(60) 0.29545(56) 0.15333(85) 1.  0 d
  O9    O2-    4 e 0.24853(62) 0.42434(51) 0.02559(10) 1.  0 d
  O10   O2-    4 e 0.40345(57) 0.36649(60) 0.78512(90) 1.  2 d
  N1    N3-    4 e 0.39001(70) 0.13193(72) 0.75624(108) 1.  0 d
  H1    H1+    4 e -1. -1. -1. 6.  0 dum
_refine_ls_R_factor_all            0.058