#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006111.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_1006111
_chemical_name_systematic
;
Titanium bis(hydrogenphosphate(V)) hydrate - $-alpha
;
_chemical_formula_structural       'Ti (H P O4)2 (H2 O)'
_chemical_formula_sum              'H4 O9 P2 Ti'
_publ_section_title
;
Neutron powder diffraction study 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                     8.6110(3)
_cell_length_b                     4.9933(2)
_cell_length_c                     16.1507(7)
_cell_angle_alpha                  90
_cell_angle_beta                   110.206(3)
_cell_angle_gamma                  90
_cell_volume                       651.7
_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
  Ti4+   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
  Ti1   Ti4+   4 e 0.7588(13) 0.243(3) 0.5103(7) 1.  0 d
  P1    P5+    4 e -0.0001(9) 0.746(2) 0.6090(4) 1.  0 d
  P2    P5+    4 e 0.4680(8) 0.236(2) 0.6014(4) 1.  0 d
  O1    O2-    4 e 0.1149(9) 0.8320(15) 0.5580(4) 1.  0 d
  O2    O2-    4 e -0.0657(8) 0.4656(15) 0.5903(4) 1.  0 d
  O3    O2-    4 e 0.8548(9) 0.9502(16) 0.5906(5) 1.  0 d
  O4    O2-    4 e 0.0962(7) 0.7610(19) 0.7105(3) 1.  1 d
  O5    O2-    4 e 0.3223(9) 0.4344(14) 0.5537(5) 1.  0 d
  O6    O2-    4 e 0.4220(9) -0.0463(16) 0.5648(5) 1.  0 d
  O7    O2-    4 e 0.6332(10) 0.3299(15) 0.5875(5) 1.  0 d
  O8    O2-    4 e 0.5117(7) 0.2529(19) 0.7033(4) 1.  1 d
  O9    O2-    4 e 0.2553(9) 0.2240(14) 0.7617(5) 1.  2 d
  H1    H1+    4 e 0.4133(17) 0.245(3) 0.7235(9) 1.  0 d
  H2    H1+    4 e 0.1440(19) 0.943(3) 0.7289(9) 1.  0 d
  H3    H1+    4 e 0.1948(17) 0.390(3) 0.7548(11) 1.  0 d
  H4    H1+    4 e 0.3083(18) 0.233(4) 0.8353(8) 1.  0 d
_refine_ls_R_factor_all            0.01