#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006164.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_1006164
_chemical_name_systematic
;
Hafnium phosphate(V) dihydrogenphosphate(V) dihydrate
;
_chemical_formula_structural       'Hf (P O4) (H2 P O4) (H2 O)2'
_chemical_formula_sum              'H6 Hf O10 P2'
_publ_section_title
;
Synthesis, crystal structure and intercalation behaviour of hafnium
phosphate dihydrogenphosphate dihydrate
;
loop_
_publ_author_name
  'Suarez, M'
  'Barcina, L M'
  'Llavona, R'
  'Rodriguez, J'
  'Salvado, M A'
  'Pertierra, P'
  'Garcia-Granda, S'
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic
Chemistry (1972-)
;
_journal_coden_ASTM                JCDTBI
_journal_volume                    1998
_journal_year                      1998
_journal_page_first                99
_journal_page_last                 102
_cell_length_a                     5.3499(3)
_cell_length_b                     6.5949(4)
_cell_length_c                     12.3939(8)
_cell_angle_alpha                  90
_cell_angle_beta                   98.594(5)
_cell_angle_gamma                  90
_cell_volume                       432.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hf4+   4.000
  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
  Hf1   Hf4+   2 a 0.8026(4) 0.25 0.1258(2) 1.  0 d
  P1    P5+    2 a 0.244(1) 0.240(1) 0.9395(5) 1.  0 d
  P2    P5+    2 a 0.370(1) 0.187(1) 0.3089(5) 1.  0 d
  O1    O2-    2 a 0.054(3) 0.216(5) 0.018(1) 1.  0 d
  O2    O2-    2 a 0.201(9) 0.059(4) 0.863(3) 1.  0 d
  O3    O2-    2 a 0.21(1) 0.434(3) 0.873(3) 1.  0 d
  O4    O2-    2 a 0.520(2) 0.228(7) 0.993(1) 1.  0 d
  O5    O2-    2 a 0.089(2) 0.225(7) 0.258(1) 1.  0 d
  O6    O2-    2 a 0.543(4) 0.255(7) 0.227(1) 1.  0 d
  O7    O2-    2 a 0.368(5) 0.952(1) 0.315(2) 1.  1 d
  O8    O2-    2 a 0.398(4) 0.318(3) 0.4127(9) 1.  1 d
  O9    O2-    2 a 0.185(3) 0.190(3) 0.641(1) 1.  2 d
  O10   O2-    2 a 0.123(4) 0.524(3) 0.539(2) 1.  2 d
  H1    H1+    2 a -1. -1. -1. 6.  0 dum
_refine_ls_R_factor_all            0.031
_cod_database_code 1006164