#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1007194.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_1007194
_chemical_name_systematic
;
Tetrasodium dirubidium cyclo-hexaphosphate hexahydrate
;
_chemical_formula_structural       'Na4 Rb2 (P6 O18) (H2 O)6'
_chemical_formula_sum              'H12 Na4 O24 P6 Rb2'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XV.Structures of sodium
ammonium cyclo-hexaphosphate dihydrate and sodium rubidium cyclo-
hexaphosphate hexahydrate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                932
_journal_page_last                 936
_cell_length_a                     7.532(3)
_cell_length_b                     9.752(3)
_cell_length_c                     8.730(3)
_cell_angle_alpha                  113.92(4)
_cell_angle_beta                   102.29(4)
_cell_angle_gamma                  85.00(4)
_cell_volume                       572.7
_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
  Rb1+   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
  Rb1   Rb1+   2 i 0.24345(5) 0.37992(4) 0.84913(4) 1.  0 d
  P1    P5+    2 i 0.0750(1) 0.24108(8) 0.13752(9) 1.  0 d
  P2    P5+    2 i 0.7412(1) 0.88303(8) 0.61883(9) 1.  0 d
  P3    P5+    2 i 0.2429(1) 0.80028(8) 0.12834(9) 1.  0 d
  Na1   Na1+   2 i 0.5352(2) 0.2863(2) 0.2214(2) 1.  0 d
  Na2   Na1+   2 i 0.1511(2) 0.8597(2) 0.5250(2) 1.  0 d
  O1    O2-    2 i 0.7600(3) 0.7884(3) 0.9380(3) 1.  0 d
  O2    O2-    2 i -0.0182(4) 0.6013(3) 0.7729(3) 1.  0 d
  O3    O2-    2 i 0.0860(3) 0.1553(2) 0.2615(3) 1.  0 d
  O4    O2-    2 i 0.0911(3) 0.8521(3) 0.0036(3) 1.  0 d
  O5    O2-    2 i 0.3316(3) 0.9614(2) 0.2529(3) 1.  0 d
  O6    O2-    2 i 0.8168(4) 0.9068(3) 0.4883(3) 1.  0 d
  O7    O2-    2 i 0.5937(4) 0.7737(3) 0.5698(3) 1.  0 d
  O8    O2-    2 i 0.1556(4) 0.7386(3) 0.2239(3) 1.  0 d
  O9    O2-    2 i 0.6150(3) 0.2883(3) 0.9660(3) 1.  0 d
  O10   O2-    2 i 0.3327(4) 0.9537(3) 0.8047(3) 1.  2 d
  O11   O2-    2 i 0.5511(4) 0.4669(3) 0.7129(4) 1.  2 d
  O12   O2-    2 i 0.1936(4) 0.6218(3) 0.5519(3) 1.  2 d
  H1    H1+    2 i 0.31(1) 0.017(8) 0.886(9) 1.  0 d
  H2    H1+    2 i 0.41(1) 0.017(9) 0.81(1) 1.  0 d
  H3    H1+    2 i 0.490(9) 0.604(7) 0.370(8) 1.  0 d
  H4    H1+    2 i 0.37(1) 0.609(8) 0.286(9) 1.  0 d
  H5    H1+    2 i 0.188(9) 0.545(7) 0.453(8) 1.  0 d
  H6    H1+    2 i 0.14(1) 0.586(8) 0.616(9) 1.  0 d
_refine_ls_R_factor_all            0.04
_cod_database_code 1007194