#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007206.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_1007206
_chemical_name_systematic
;
Disodium strontium cyclo-tetraphosphate hexahydrate
;
_chemical_formula_structural       'Na2 Sr (P4 O12) (H2 O)6'
_chemical_formula_sum              'H12 Na2 O18 P4 Sr'
_publ_section_title
;
Structure of Disodium Strontium Tetrametaphosphate Hexahydrate, Sr
Na~2~ P~4~ O~12~ (H~2~ O)~6~
;
loop_
_publ_author_name
  'Durif, A'
  'Averbuch-Pouchot, M T'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    39
_journal_year                      1983
_journal_page_first                812
_journal_page_last                 813
_cell_length_a                     7.332(5)
_cell_length_b                     7.663(5)
_cell_length_c                     14.408(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       809.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 2 m m'
_symmetry_Int_Tables_number        44
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,-z'
  'x,-y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  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
  Sr1   Sr2+   2 b 0. 0. 0.5 1.  0 d
  P1    P5+    8 e 0.8494(2) 0.1953(2) 0.10311(8) 1.  0 d
  Na1   Na1+   4 d 0.1175(5) 0. 0.2636(2) 1.  0 d
  O1    O2-    8 e 0.0072(8) 0.2196(5) 0.1669(2) 1.  0 d
  O2    O2-    8 e 0.1871(6) 0.1907(5) 0.3895(3) 1.  0 d
  O3    O2-    4 c 0.4326(7) 0.2962(7) 0.5 1.  0 d
  O4    O2-    4 d 0.2722(8) 0.5 0.6078(4) 1.  0 d
  O5    O2-    4 c 0.3321(11) 0.2049(10) 0. 1.  0 d
  O6    O2-    4 d 0.2789(10) 0.5 0.1469(5) 1.  0 d
  O7    O2-    4 d 0.3924(12) 0. 0.1790(8) 1.  0 d
  H1    H1+    4 d -1. -1. -1. 6.  0 dum
_refine_ls_R_factor_all            0.033