#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007259.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_1007259
_chemical_name_systematic
;
Tetraammonium sodium triphosphate(V) tetrahydrate
;
_chemical_formula_structural       '(N H4)4 Na (P3 O10) (H2 O)4'
_chemical_formula_sum              'H24 N4 Na O14 P3'
_publ_section_title
;
Structure of tetraammonium monosodium triphosphate tetrahydrate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    41
_journal_year                      1985
_journal_page_first                1553
_journal_page_last                 1555
_cell_length_a                     11.813(8)
_cell_length_b                     7.292(3)
_cell_length_c                     20.20(8)
_cell_angle_alpha                  90
_cell_angle_beta                   105.19(5)
_cell_angle_gamma                  90
_cell_volume                       1679.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.66
_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
  P5+    5.000
  Na1+   1.000
  N3-   -3.000
  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
  P1    P5+    4 e 0. 0.0763(1) 0.75 1.  0 d
  P2    P5+    8 f 0.966400(5) 0.32500(8) 0.63149(3) 1.  0 d
  Na1   Na1+   4 a 0. 0. 0. 1.  0 d
  N1    N3-    8 f 0.1799(2) 0.3916(3) 0.2559(1) 1.  0 d
  N2    N3-    8 f 0.1994(2) 0.4519(3) 0.0448(1) 1.  0 d
  O1    O2-    8 f 0.4259(1) 0.2894(2) 0.19256(8) 1.  0 d
  O2    O2-    8 f 0.4131(1) 0.5295(2) 0.27708(8) 1.  0 d
  O3    O2-    8 f 0.4174(1) 0.2845(3) 0.06652(8) 1.  0 d
  O4    O2-    8 f 0.3996(2) -0.0062(2) 0.13044(9) 1.  0 d
  O5    O2-    8 f 0.4042(1) 0.1554(2) 0.34785(8) 1.  0 d
  O6    O2-    8 f 0.3165(2) 0.3576(3) 0.43842(9) 1.  0 d
  O7    O2-    8 f 0.0329(2) 0.2112(3) 0.09500(9) 1.  0 d
  H1    H1+    8 f 0.341(3) 0.307(5) 0.401(2) 1.  0 d
  H2    H1+    8 f 0.251(3) 0.407(5) 0.418(2) 1.  0 d
  H3    H1+    8 f 0.025(3) 0.273(5) 0.402(2) 1.  0 d
  H4    H1+    8 f 0.044(3) 0.132(5) 0.136(2) 1.  0 d
  H5    H1+    8 f 0.163(3) 0.421(5) 0.299(2) 1.  0 d
  H6    H1+    8 f 0.151(3) 0.279(5) 0.238(2) 1.  0 d
  H7    H1+    8 f 0.148(3) 0.466(5) 0.219(2) 1.  0 d
  H8    H1+    8 f 0.259(3) 0.395(5) 0.264(2) 1.  0 d
  H9    H1+    8 f 0.347(3) 0.108(5) 0.002(2) 1.  0 d
  H10   H1+    8 f 0.281(3) 0.416(5) 0.059(2) 1.  0 d
  H11   H1+    8 f 0.305(4) 0.062(6) 0.464(2) 1.  0 d
  H12   H1+    8 f 0.162(3) 0.417(5) 0.076(2) 1.  0 d
_refine_ls_R_factor_all            0.026
_cod_database_code 1007259