#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007166.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_1007166
_chemical_name_systematic
;
Tetracaesium cyclo-tetraphosphate tetrahydrate
;
_chemical_formula_structural       'Cs4 (P4 O12) (H2 O)4'
_chemical_formula_sum            'Cs4 H8 O16 P4'
_[local]_cod_chemical_formula_sum_orig 'H8 Cs4 O16 P4'
_publ_section_title
;
Structure of tetracaesium tetrametaphosphate tetrahydrate.
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    42
_journal_year                      1986
_journal_page_first                131
_journal_page_last                 133
_cell_length_a                     9.466(5)
_cell_length_b                     9.466(5)
_cell_length_c                     21.933(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1965.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 41'
_symmetry_Int_Tables_number        76
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '-y,x,1/4+z'
  'y,-x,3/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   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
  Cs1   Cs1+   4 a 0.4821(1) 0.1962(1) 0. 1.  0 d
  Cs2   Cs1+   4 a 0.4515(1) 0.3128(1) 0.50468(7) 1.  0 d
  Cs3   Cs1+   4 a 0.0867(1) 0.2556(1) 0.08807(7) 1.  0 d
  Cs4   Cs1+   4 a 0.2354(1) 0.0202(1) 0.33618(7) 1.  0 d
  P1    P5+    4 a 0.1983(5) 0.6275(5) 0.4270(2) 1.  0 d
  P2    P5+    4 a 0.3510(5) 0.9431(5) 0.1640(2) 1.  0 d
  P3    P5+    4 a 0.4922(5) 0.2178(5) 0.1793(2) 1.  0 d
  P4    P5+    4 a 0.9207(5) 0.7679(5) 0.4100(2) 1.  0 d
  O1    O2-    4 a 0.730(1) 0.412(1) 0.9845(7) 1.  0 d
  O2    O2-    4 a 0.277(1) 0.709(1) 0.3806(7) 1.  0 d
  O3    O2-    4 a 0.493(1) 0.865(1) 0.1414(6) 1.  0 d
  O4    O2-    4 a 0.710(1) 0.943(1) 0.1971(6) 1.  0 d
  O5    O2-    4 a 0.274(1) 0.858(1) 0.2107(7) 1.  0 d
  O6    O2-    4 a 0.280(2) -0.010(1) 0.1076(7) 1.  0 d
  O7    O2-    4 a 0.926(1) 0.413(1) 0.4514(6) 1.  0 d
  O8    O2-    4 a 0.404(1) 0.298(1) 0.1359(7) 1.  0 d
  O9    O2-    4 a 0.541(2) 0.287(1) 0.2356(7) 1.  0 d
  O10   O2-    4 a 0.839(1) 0.035(1) 0.1025(6) 1.  0 d
  O11   O2-    4 a 0.846(1) 0.165(1) 0.2065(7) 1.  0 d
  O12   O2-    4 a 0.624(1) 0.156(1) 0.1395(6) 1.  0 d
  O13   O2-    4 a 0.525(2) 0.834(2) 0.3509(7) 1.  2 d
  O14   O2-    4 a 0.446(2) 0.285(2) 0.3524(7) 1.  2 d
  O15   O2-    4 a 0.721(2) 0.103(2) 0.4921(8) 1.  2 d
  O16   O2-    4 a 0.734(2) 0.982(2) 0.9883(8) 1.  2 d
  H1    H1+    4 a -1. -1. -1. 8.  0 dum
_refine_ls_R_factor_all            0.035