data_global
_chemical_name_mineral 'Dorfmanite'
loop_
_publ_author_name
'Catti M'
'Ferraris G'
'Franchini-Angela M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 33 
_journal_year 1977
_journal_page_first 3449
_journal_page_last 3452
_publ_section_title
;
 The crystal structure of Na2HPO4*2H2O. Competition between coordination and hydrogen bonds
 Note: displacement parameters from ICSD, Biso(H1) invented
;
_database_code_amcsd 0009612
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na2 P O6 H5'
_cell_length_a 16.8720
_cell_length_b 10.359
_cell_length_c 6.599
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1153.354
_exptl_crystal_density_diffrn      2.050
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1   0.77105   0.23198   0.82964 ?
Na2   0.00021   0.14973   0.64229 ?
P   0.66256   0.48293   0.62163 ?
O1   0.64910   0.52100   0.84380 ?
O2   0.69370   0.34630   0.59980 ?
O3   0.59030   0.51030   0.49410 ?
O-h4   0.73200   0.57920   0.54890 ?
Ow1   0.56760   0.18370   0.55040 ?
Ow2   0.89580   0.32060   0.68200 ?
H1   0.58600   0.11500   0.49100   0.02660
H2   0.60500   0.23000   0.55300   0.03166
H3   0.90100   0.38100   0.77800   0.02026
H4   0.88900   0.37300   0.56600   0.02153
H5   0.77200   0.53600   0.47900   0.01646
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
Na1 0.02368 0.01431 0.01596 0.00165 0.00316 0.00000
Na2 0.02116 0.02115 0.02292 -0.00152 -0.00202 -0.00469
P 0.01128 0.00963 0.01127 0.00000 0.00000 -0.00063
O1 0.02558 0.01887 0.01456 0.00026 0.00215 -0.00291
O2 0.01950 0.01191 0.02166 0.00139 0.00177 -0.00025
O3 0.01798 0.01862 0.02292 0.00139 -0.00595 0.00051
O-h4 0.01811 0.01418 0.02242 -0.00165 0.00469 -0.00089
Ow1 0.02140 0.02470 0.02622 -0.00190 0.00367 -0.00291
Ow2 0.02951 0.02267 0.02546 0.00114 0.00241 -0.00038