data_global
_amcsd_formula_title 'Ti(HPO4)2*(H2O)'
loop_
_publ_author_name
'Salvado M'
'Pertierra P'
'Garcia-Granda S'
'Garcia J'
'Rodriguez J'
'Fernandez-Diaz M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 52 
_journal_year 1996
_journal_page_first 896
_journal_page_last 898
_publ_section_title
;
 Neutron powder diffraction study of alpha-Ti(HPO4)2*(H2O) and
 alpha-Hf(HPO4)2*(H2O); H-atom positions
 _cod_database_code 1006111
;
_database_code_amcsd 0009897
_chemical_formula_sum 'Ti P2 O9 H4'
_cell_length_a 8.6110
_cell_length_b 4.9933
_cell_length_c 16.1507
_cell_angle_alpha 90
_cell_angle_beta 110.206
_cell_angle_gamma 90
_cell_volume 651.699
_exptl_crystal_density_diffrn      2.628
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1   0.75880   0.24300   0.51030
P1  -0.00010   0.74600   0.60900
P2   0.46800   0.23600   0.60140
O1   0.11490   0.83200   0.55800
O2  -0.06570   0.46560   0.59030
O3   0.85480   0.95020   0.59060
O4   0.09620   0.76100   0.71050
O5   0.32230   0.43440   0.55370
O6   0.42200  -0.04630   0.56480
O7   0.63320   0.32990   0.58750
O8   0.51170   0.25290   0.70330
O9   0.25530   0.22400   0.76170
H1   0.41330   0.24500   0.72350
H2   0.14400   0.94300   0.72890
H3   0.19480   0.39000   0.75480
H4   0.30830   0.23300   0.83530