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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007212.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_1007212
_chemical_name_systematic
;
Dirubidium phyllo-dihydrogendiphosphate hemihydrate
;
_chemical_formula_structural       'Rb2 (H2 P2 O7) (H2 O)0.5'
_chemical_formula_sum              'H3 O7.5 P2 Rb2'
_publ_section_title
;
Synthese et structure cristalline du dihydrogenodiphosphate de rubidium
hemihydrate: Rb~2~H~2~P~2~O~7~ . 1/2H~2~O
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M - T'
  'Durif, A'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_coden_ASTM                CRAMED
_journal_volume                    316
_journal_year                      1993
_journal_page_first                469
_journal_page_last                 476
_cell_length_a                     19.568(10)
_cell_length_b                     10.545(7)
_cell_length_c                     7.773(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1603.9
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n a m'
_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,-y,1/2+z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,y,1/2-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   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
  Rb1   Rb1+   4 c 0.01421(3) 0.84262(6) 0.25 1.  0 d
  Rb2   Rb1+   4 c 0.22875(4) 0.64913(6) 0.75 1.  0 d
  Rb3   Rb1+   4 c 0.29738(3) 0.17018(7) 0.75 1.  0 d
  Rb4   Rb1+   4 c 0.03346(3) 0.66682(6) 0.75 1.  0 d
  P1    P5+    8 d 0.13860(6) 0.9578(1) 0.9406(1) 1.  0 d
  P2    P5+    8 d 0.13319(6) 0.3623(1) 0.5564(2) 1.  0 d
  O1    O2-    8 d 0.4119(2) 0.5379(3) 0.5514(4) 1.  0 d
  O2    O2-    8 d 0.1264(2) 0.8203(3) 0.9727(5) 1.  0 d
  O3    O2-    8 d 0.2108(2) 0.0037(3) 0.9604(5) 1.  0 d
  O4    O2-    4 c 0.6134(2) 0.5041(5) 0.75 1.  0 d
  O5    O2-    8 d 0.3786(2) 0.0017(3) 0.0392(5) 1.  0 d
  O6    O2-    8 d 0.2052(2) 0.3244(4) 0.4932(9) 1.  0 d
  O7    O2-    8 d 0.0825(2) 0.2744(4) 0.4785(7) 1.  0 d
  O8    O2-    4 c 0.6183(5) 0.1861(9) 0.75 0.43  0 d
  O9    O2-    4 c 0.6594(6) 0.164(1) 0.75 0.57  0 d
  O10   O2-    4 c 0.5489(3) 0.9228(6) 0.25 1.  2 d
  H1    H1+    8 d 0.738(5) 0.089(9) 0.01(1) 1.  0 d
  H2    H1+    8 d 0.602(4) 0.378(7) 0.03(1) 1.  0 d
  H3    H1+    8 d -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.037
_cod_database_code 1007212