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#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007211.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_1007211
_chemical_name_systematic          'Dicaesium phyllo-dihydrogendiphosphate'
_chemical_formula_structural       'Cs2 (H2 P2 O7)'
_chemical_formula_sum            'Cs2 H2 O7 P2'
_[local]_cod_chemical_formula_sum_orig 'H2 Cs2 O7 P2'
_publ_section_title
;
Synthese et structure cristalline du dihydrogenodiphosphate de caesium
;
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                41
_journal_page_last                 46
_cell_length_a                     7.977(3)
_cell_length_b                     9.064(6)
_cell_length_c                     11.406(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90.29(2)
_cell_angle_gamma                  90
_cell_volume                       824.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+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+   8 f 0.50564(3) 0.22636(3) 0.52044(2) 1.  0 d
  P1    P5+    8 f 0.3153(1) 0.5141(1) 0.76304(8) 1.  0 d
  O1    O2-    8 f 0.7072(4) 0.1004(4) 0.1929(3) 1.  0 d
  O2    O2-    8 f 0.2253(4) 0.9832(4) 0.1103(3) 1.  0 d
  O3    O2-    8 f 0.8097(4) 0.8426(3) 0.1969(3) 1.  0 d
  O4    O2-    4 e 0. 0.0575(5) 0.25 1.  0 d
  H1    H1+    8 f 0.69(1) 0.20(1) 0.237(8) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Cs1   0.02333(8) -0.0050(1) 0.00066(7) 0.0297(1) -0.0008(1) 0.02219(8)
  P1    0.0181(3) 0.0011(3) 0.0011(3) 0.0142(3) 0.0002(3) 0.0163(3)
  O1    0.030(1) 0.007(1) -0.005(1) 0.025(1) .000(1) 0.024(1)
  O2    0.039(1) 0.005(1) 0.006(1) 0.029(1) -0.002(1) 0.019(1)
  O3    0.035(1) -0.004(1) 0.001(1) 0.016(1) -0.006(1) 0.028(1)
  O4    0.017(1) 0. 0.007(2) 0.016(2) 0. 0.050(2)
_refine_ls_R_factor_all            0.034