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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008806.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_1008806
_chemical_name_systematic
;
Dititanium oxide bis(phosphate(V)) dihydrate
;
_chemical_formula_structural       'Ti2 O (P O4)2 (H2 O)2'
_chemical_formula_sum              'H4 O11 P2 Ti2'
_publ_section_title
;
Crystal structure, including H-atom positions, of Ti2 O (P O4)2 (H2 O)2
determined from synchrotron X-ray and neutron powder data
;
loop_
_publ_author_name
  'Salvado, M A'
  'Pertierra, P'
  'Garcia-Granda, S'
  'Garcia, J R'
  'Fernandez-Diaz, M T'
  'Dooryhee, E'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                1237
_journal_page_last                 1247
_cell_length_a                     5.1147(2)
_cell_length_b                     8.8258(4)
_cell_length_c                     9.6627(4)
_cell_angle_alpha                  73.323(3)
_cell_angle_beta                   86.173(3)
_cell_angle_gamma                  86.330(3)
_cell_volume                       416.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-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+   2 i 0.256(3) 0.264(2) 0.661(2) 1.  0 d
  Ti2   Ti4+   2 i 0.944(2) 0.123(2) 0.202(2) 1.  0 d
  P1    P5+    2 i 0.782(2) 0.335(1) 0.431(1) 1.  0 d
  P2    P5+    2 i 0.739(2) 0.177(1) 0.885(1) 1.  0 d
  O1    O2-    2 i 0.049(2) 0.299(1) 0.494(1) 1.  0 d
  O2    O2-    2 i 0.299(2) 0.494(1) 0.617(1) 1.  0 d
  O3    O2-    2 i 0.478(2) 0.244(1) 0.831(1) 1.  0 d
  O4    O2-    2 i 0.566(2) 0.246(1) 0.544(1) 1.  0 d
  O5    O2-    2 i -0.051(2) 0.280(1) 0.789(1) 1.  0 d
  O6    O2-    2 i 0.226(2) 0.047(1) 0.704(1) 1.  0 d
  O7    O2-    2 i 0.794(2) 0.264(1) 0.301(1) 1.  0 d
  O8    O2-    2 i 0.750(2) 0.198(1) 0.036(1) 1.  0 d
  O9    O2-    2 i 0.209(1) -0.008(1) 0.116(1) 1.  0 d
  O10   O2-    2 i 0.206(2) 0.312(1) 0.079(1) 1.  2 d
  O11   O2-    2 i 0.239(1) 0.079(1) 0.357(1) 1.  2 d
  H1    H1+    2 i 0.171(4) 0.320(3) -0.027(3) 1.  0 d
  H2    H1+    2 i 0.400(4) 0.297(3) 0.078(2) 1.  0 d
  H3    H1+    2 i 0.603(3) -0.011(3) 0.641(2) 1.  0 d
  H4    H1+    2 i 0.240(4) 0.137(3) 0.429(2) 1.  0 d
_refine_ls_R_factor_all            0.018