#------------------------------------------------------------------------------
#$Date: 2012-02-28 13:14:52 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006112.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_1006112
_chemical_name_systematic
;
Hafnium bis(hydrogenphosphate(V)) hydrate - $-alpha
;
_chemical_formula_structural       'Hf (H P O4)2 (H2 O)'
_chemical_formula_sum              'H4 Hf O9 P2'
_publ_section_title
;
Neutron powder diffractionstudy of $-alpha-Ti (H P O4)2 . (H2 O) and $-
alpha - Hf (H P O4)2 . (H2 O); H-atom positions
;
loop_
_publ_author_name
  'Salvado, M A'
  'Pertierra, P'
  'Garcia-Granda, S'
  'Garcia, J R'
  'Rodriguez, J'
  'Fernandez-Diaz, M T'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    52
_journal_year                      1996
_journal_page_first                896
_journal_page_last                 898
_cell_length_a                     8.9955(5)
_cell_length_b                     5.2439(3)
_cell_length_c                     16.224(1)
_cell_angle_alpha                  90
_cell_angle_beta                   111.234(4)
_cell_angle_gamma                  90
_cell_volume                       713.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+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+   4 e 0.7373(8) 0.2519(19) 0.4853(4) 1.  0 d
  P1    P5+    4 e -0.0238(11) 0.753(3) 0.6095(5) 1.  0 d
  P2    P5+    4 e 0.4976(12) 0.234(2) 0.6129(5) 1.  0 d
  O1    O2-    4 e 0.1231(12) 0.813(2) 0.5968(6) 1.  0 d
  O2    O2-    4 e -0.0830(11) 0.472(2) 0.5713(6) 1.  0 d
  O3    O2-    4 e 0.8339(12) 0.939(2) 0.5610(7) 1.  0 d
  O4    O2-    4 e 0.0120(9) 0.746(2) 0.7067(5) 1.  1 d
  O5    O2-    4 e 0.3639(12) 0.447(2) 0.5901(7) 1.  0 d
  O6    O2-    4 e 0.4287(14) -0.017(2) 0.5955(7) 1.  0 d
  O7    O2-    4 e 0.5981(10) 0.303(2) 0.5571(6) 1.  0 d
  O8    O2-    4 e 0.6004(10) 0.259(2) 0.7110(5) 1.  1 d
  O9    O2-    4 e 0.2370(15) 0.222(2) 0.7406(7) 1.  2 d
  H1    H1+    4 e -0.100(2) 0.811(4) 0.7167(15) 1.  0 d
  H2    H1+    4 e 0.659(3) 0.076(4) 0.7282(16) 1.  0 d
  H3    H1+    4 e 0.294(3) 0.079(4) 0.763(2) 1.  0 d
  H4    H1+    4 e 0.212(2) 0.221(5) 0.6681(10) 1.  0 d
_refine_ls_R_factor_all            0.009
_cod_database_code 1006112