#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007175.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_1007175
_chemical_name_systematic
;
Tetrasodium cyclo-tetraphosphate tetrahydrate - triclinic
;
_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                     6.652
_cell_length_b                     9.579
_cell_length_c                     6.32
_cell_angle_alpha                  103.4
_cell_angle_beta                   106.98
_cell_angle_gamma                  93.28
_cell_volume                       371.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-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+    2 i 0.26653(5) 0.08995(3) 0.24381(5) 1.  0 d
  P2    P5+    2 i 0.89850(5) 0.21206(3) 0.98661(5) 1.  0 d
  Na1   Na1+   2 i 0.82110(9) 0.126 0.42149(9) 1.  0 d
  Na2   Na1+   2 i 0.55608(9) 0.40321(6) 0.23963(10) 1.  0 d
  O1    O2-    2 i 0.1207(1) 0.1505(1) 0.0431(2) 1.  0 d
  O2    O2-    2 i 0.1579(1) 0.0795(1) 0.4148(2) 1.  0 d
  O3    O2-    2 i 0.4806(1) 0.1711(1) 0.3179(2) 1.  0 d
  O4    O2-    2 i 0.8916(2) 0.2747(1) 0.7915(2) 1.  0 d
  O5    O2-    2 i 0.8695(1) 0.3008(1) 0.1987(2) 1.  0 d
  O6    O2-    2 i 0.7270(1) 0.0698(1) 0.9047(2) 1.  0 d
  O7    O2-    2 i 0.3493(2) 0.3582(1) 0.8208(2) 1.  0 d
  O8    O2-    2 i 0.2613(2) 0.4951(1) 0.3559(2) 1.  0 d
  H1    H1+    2 i 0.342(4) 0.275(3) 0.727(4) 1.  0 d
  H2    H1+    2 i 0.219(4) 0.334(3) 0.833(4) 1.  0 d
  H3    H1+    2 i 0.778(4) 0.431(3) 0.692(4) 1.  0 d
  H4    H1+    2 i 0.143(4) 0.437(3) 0.331(4) 1.  0 d
_refine_ls_R_factor_all            0.021
_cod_database_code 1007175