#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007158.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_1007158
_chemical_name_systematic
;
Caesium trisodium tetrametaphosphate trihydrate
;
_chemical_formula_structural       'Cs Na3 P4 O12 (H2 O)3'
_chemical_formula_sum            'Cs H6 Na3 O15 P4'
_[local]_cod_chemical_formula_sum_orig 'H6 Cs Na3 O15 P4'
_publ_section_title
;
Contribution to the Crystal Chemistry of Tetrametaphosphates(II)
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    60
_journal_year                      1985
_journal_page_first                13
_journal_page_last                 19
_cell_length_a                     11.39(1)
_cell_length_b                     10.92(1)
_cell_length_c                     11.81(1)
_cell_angle_alpha                  90
_cell_angle_beta                   95.24(5)
_cell_angle_gamma                  90
_cell_volume                       1462.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  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
  Cs1   Cs1+   4 e 0.24599(1) 0.22621(2) 0.77168(2) 1.  0 d
  P1    P5+    4 e 0.19096(4) 0.98876(5) 0.03137(5) 1.  0 d
  P2    P5+    4 e 0.01130(4) 0.18602(5) -0.00139(5) 1.  0 d
  P3    P5+    4 e 0.32137(4) 0.50783(5) 0.00100(5) 1.  0 d
  P4    P5+    4 e 0.49428(5) 0.19685(5) 0.53014(5) 1.  0 d
  Na1   Na1+   2 b 0.5 0. 0. 1.  0 d
  Na2   Na1+   2 c 0. 0.5 0. 1.  0 d
  Na3   Na1+   4 e 0.88677(8) 0.37445(9) 0.21109(8) 1.  0 d
  Na4   Na1+   4 e 0.39201(8) 0.65797(9) 0.71500(8) 1.  0 d
  O1    O2-    4 e 0.2812(1) 0.0021(2) 0.9496(1) 1.  0 d
  O2    O2-    4 e 0.2241(1) 0.5598(2) 0.6463(1) 1.  0 d
  O3    O2-    4 e -0.0018(1) 0.7030(1) 0.9305(1) 1.  0 d
  O4    O2-    4 e 0.0087(1) 0.1976(2) 0.8736(1) 1.  0 d
  O5    O2-    4 e 0.0850(1) 0.5887(1) 0.4666(1) 1.  0 d
  O6    O2-    4 e 0.8695(1) 0.6197(2) 0.4525(2) 1.  0 d
  O7    O2-    4 e 0.2050(1) 0.0014(2) 0.4358(2) 1.  0 d
  O8    O2-    4 e 0.6701(2) 0.4745(2) 0.8750(1) 1.  0 d
  O9    O2-    4 e 0.5401(1) 0.7351(2) 0.8567(1) 1.  0 d
  O10   O2-    4 e 0.5177(2) 0.2906(1) 0.4451(1) 1.  0 d
  O11   O2-    4 e 0.6066(2) 0.3890(2) 0.0596(2) 1.  0 d
  O12   O2-    4 e 0.3964(2) 0.3908(2) 0.9690(1) 1.  0 d
  O13   O2-    4 e 0.4900(2) 0.0256(2) 0.2046(2) 1.  2 d
  O14   O2-    4 e 0.9786(2) 0.0551(2) 0.2971(2) 1.  2 d
  O15   O2-    4 e 0.2528(2) 0.6928(2) 0.2805(2) 1.  2 d
  H1    H1+    4 e 0.478(3) 0.401(3) 0.689(3) 1.  0 d
  H2    H1+    4 e 0.457(3) 0.530(3) 0.243(3) 1.  0 d
  H3    H1+    4 e 0.063(3) 0.563(4) 0.256(3) 1.  0 d
  H4    H1+    4 e 0.010(3) 0.629(4) 0.187(3) 1.  0 d
  H5    H1+    4 e 0.251(3) 0.640(3) 0.231(3) 1.  0 d
  H6    H1+    4 e 0.261(3) 0.647(4) 0.334(3) 1.  0 d
_refine_ls_R_factor_all            0.018
_cod_database_code 1007158