#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007033.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_1007033
_chemical_name_systematic
;
Strontium sodium cyclo-triphosphate trihydrate
;
_chemical_formula_structural       'Sr Na P3 O9 (H2 O)3'
_chemical_formula_sum              'H6 Na O12 P3 Sr'
_publ_section_title
;
Structure cristalline du trimetaphosphate de strontium sodium
trihydrate. Sr Na P~3~ O~9~ (H~2~ O)~3~
;
loop_
_publ_author_name
  'Zilber, R'
  'Tordjman, I'
  'Durif, A'
  'Guitel, J C'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    140
_journal_year                      1974
_journal_page_first                350
_journal_page_last                 359
_cell_length_a                     16.167(8)
_cell_length_b                     12.013(5)
_cell_length_c                     10.615(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2061.6
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Na1+   1.000
  P5+    5.000
  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+   4 c 0.1018(1) 0.25 0.0556(2) 1.  0 d
  Sr2   Sr2+   4 c 0.3260(1) 0.25 0.9388(2) 1.  0 d
  Na1   Na1+   4 c 0.4959(6) 0.25 0.1431(7) 1.  0 d
  Na2   Na1+   4 c 0.8834(5) 0.25 0.8711(7) 1.  0 d
  P1    P5+    8 d 0.2797(2) 0.4811(3) 0.4658(3) 1.  0 d
  P2    P5+    8 d 0.1296(2) 0.4717(3) 0.3209(3) 1.  0 d
  P3    P5+    8 d 0.3790(2) 0.5104(3) 0.0900(3) 1.  0 d
  O1    O2-    8 d 0.2245(5) 0.4392(7) 0.3496(8) 1.  0 d
  O2    O2-    8 d 0.0895(6) 0.4466(8) 0.4556(9) 1.  0 d
  O3    O2-    8 d 0.2828(6) 0.5437(8) 0.0803(8) 1.  0 d
  O4    O2-    8 d 0.3507(5) 0.4046(8) 0.4792(9) 1.  0 d
  O5    O2-    8 d 0.2938(5) 0.6044(7) 0.4584(8) 1.  0 d
  O6    O2-    8 d 0.0955(6) 0.3892(7) 0.2345(9) 1.  0 d
  O7    O2-    8 d 0.1258(5) 0.5911(7) 0.2930(8) 1.  0 d
  O8    O2-    8 d 0.4154(6) 0.5826(7) 0.1862(8) 1.  0 d
  O9    O2-    8 d 0.3864(5) 0.3885(7) 0.0978(9) 1.  0 d
  O10   O2-    8 d 0.4870(6) 0.6151(9) 0.4189(9) 1.  2 d
  O11   O2-    4 c 0.4471(7) 0.25 0.3536(11) 1.  2 d
  O12   O2-    4 c 0.4882(8) 0.25 0.917(1) 1.  2 d
  O13   O2-    4 c 0.2470(7) 0.25 0.167(1) 1.  2 d
  O14   O2-    4 c 0.237(1) 0.25 0.728(1) 1.  2 d
  H1    H1+    8 d -1. -1. -1. 6.  0 dum
_refine_ls_R_factor_all            0.053