#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007176.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_1007176
_chemical_name_systematic
;
Tetrasodium cyclo-tetraphosphate tetrahydrate - monoclinic
;
_chemical_formula_structural       'Na4 P4 O12 (H2 O)4'
_chemical_formula_sum              'H8 Na4 O16 P4'
_publ_section_title
;
Contribution to the crystal chemistry of tetrametaphosphates (I).
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    58
_journal_year                      1985
_journal_page_first                119
_journal_page_last                 132
_cell_length_a                     9.667
_cell_length_b                     12.358
_cell_length_c                     6.17
_cell_angle_alpha                  90
_cell_angle_beta                   92.27(17)
_cell_angle_gamma                  90
_cell_volume                       736.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/a 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,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  Na1+   1.000
  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 0.18699(5) -0.00348(4) 0.40241(8) 1.  0 d
  P2    P5+    4 e 0.4905(5) 0.32181(4) 0.45642(7) 1.  0 d
  Na1   Na1+   4 e 0.07184(9) 0.12550(7) 0.9391(1) 1.  0 d
  Na2   Na1+   4 e 0.47394(9) 0.06384(7) 0.7368(1) 1.  0 d
  O1    O2-    4 e 0.1190(1) 0.0993(1) 0.5173(2) 1.  0 d
  O2    O2-    4 e 0.3618(1) 0.4031(1) 0.4365(2) 1.  0 d
  O3    O2-    4 e 0.1622(1) 0.5073(1) 0.5666(2) 1.  0 d
  O4    O2-    4 e 0.3785(1) 0.4800(1) 0.8178(2) 1.  0 d
  O5    O2-    4 e 0.4801(2) 0.2521(1) 0.6498(2) 1.  0 d
  O6    O2-    4 e 0.5041(2) 0.2743(1) 0.2384(2) 1.  0 d
  O7    O2-    4 e 0.1187(2) 0.4160(1) 0.0593(3) 1.  0 d
  O8    O2-    4 e 0.2957(2) 0.1835(2) 0.9492(3) 1.  0 d
  H1    H1+    4 e 0.201(3) 0.417(2) 0.002(5) 1.  0 d
  H2    H1+    4 e 0.117(3) 0.360(2) 0.137(5) 1.  0 d
  H3    H1+    4 e 0.337(3) 0.195(3) 0.052(5) 1.  0 d
  H4    H1+    4 e 0.336(3) 0.221(2) 0.856(5) 1.  0 d
_refine_ls_R_factor_all            0.021