data_global
_amcsd_formula_title 'Sr(IO3)2.H2O'
loop_
_publ_author_name
'Lutz H D'
'Kellersohn T'
'Vogt T'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 46 
_journal_year 1990
_journal_page_first 979
_journal_page_last 981
_publ_section_title
;
 Structural instability of the water molecule in Sr(IO3)2.H2O,
 a neutron diffraction study
;
_database_code_amcsd 0010145
_chemical_formula_sum 'Sr I2 O7 H2'
_cell_length_a 8.9003
_cell_length_b 7.748
_cell_length_c 9.6496
_cell_angle_alpha 90
_cell_angle_beta 90.230
_cell_angle_gamma 90
_cell_volume 665.427
_exptl_crystal_density_diffrn      4.546
_symmetry_space_group_name_H-M 'I 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr   0.00000   0.40830   0.25000
I   0.26440   0.28090   0.55980
O1   0.06760   0.33630   0.56440
O2   0.26200   0.08740   0.66670
O3   0.27150   0.18400   0.39180
O4   0.00000   0.08320   0.25000
H   0.08460   0.01730   0.22500
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr 0.01770 0.01720 0.02570 0.00000 0.00950 0.00000
I 0.01120 0.01310 0.01250 0.00040 0.00240 0.00080
O1 0.01420 0.02290 0.03020 0.00300 0.00340 0.00220
O2 0.02030 0.01980 0.02410 0.00260 0.00760 0.00720
O3 0.02170 0.03060 0.01600 0.00110 0.00190 0.00550
O4 0.01590 0.02180 0.09970 0.00000 0.00300 0.00000
H 0.03190 0.04370 0.05740 0.00950 0.00370 0.00890