data_global
_amcsd_formula_title 'Na3SbS4*9H2O'
loop_
_publ_author_name
'Mereiter K'
'Preisinger A'
'Guth H'
'Heger G'
'Hiebl K'
'Mikenda W'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 150 
_journal_year 1979
_journal_page_first 215
_journal_page_last 229
_publ_section_title
;
 Hydrogen bonds in Schlippe's salt, Na3SbS4*9H2O and Na3SbS4*9D2O:
 Diffraction and spectroscopic studies in the temperature range of
 75K to 295 K
 Note: sample at T = 105 K
;
_database_code_amcsd 0010815
_chemical_formula_sum 'Na3 Sb S4 O9 D18'
_cell_length_a 11.878
_cell_length_b 11.878
_cell_length_c 11.878
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1675.830
_exptl_crystal_density_diffrn      1.979
_symmetry_space_group_name_H-M 'P 21 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1   0.29175   0.29175   0.29175   0.00912
Na2   0.44977   0.44977   0.44977   0.00836
Na3   0.60484   0.60484   0.60484   0.00836
Sb   0.03840   0.03840   0.03840   0.00659
S1   0.92520   0.92520   0.92520   0.01001
S2   0.15051   0.15032   0.92169   0.00735
O1  -0.02558   0.36670   0.92586   0.00823
O2   0.18500   0.69551   0.99234   0.00937
O3   0.10095   0.25624   0.33022   0.01039
D1   0.02305   0.30139   0.92029   0.02191
D2  -0.07450   0.36616   0.86074   0.01950
D3   0.25285   0.66112   0.02037   0.02292
D4   0.16960   0.75891   0.04109   0.02216
D5   0.04849   0.22898   0.27438   0.02748
D6   0.05965   0.30799   0.37455   0.03597
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 0.00910 0.00910 0.00910 0.00000 0.00000 0.00000
Na2 0.00830 0.00830 0.00830 0.00000 0.00000 0.00000
Na3 0.00840 0.00840 0.00840 0.00000 0.00000 0.00000
Sb 0.00660 0.00660 0.00660 0.00000 0.00000 0.00000
S1 0.01000 0.01000 0.01000 0.00000 0.00000 0.00000
S2 0.00420 0.01010 0.00780 0.00090 0.00150 0.00040
O1 0.00970 0.00700 0.00810 0.00090 0.00110 -0.00100
O2 0.00910 0.00950 0.00950 -0.00110 0.00000 -0.00260
O3 0.00830 0.00930 0.01370 0.00120 0.00070 0.00060
D1 0.02420 0.01700 0.02470 0.00730 0.00100 -0.00360
D2 0.02080 0.02160 0.01600 -0.00030 -0.00550 -0.00180
D3 0.01850 0.02470 0.02550 0.00330 -0.00550 -0.00050
D4 0.02590 0.01920 0.02130 0.00090 0.00010 -0.00570
D5 0.02270 0.03060 0.02920 -0.00430 -0.00810 0.00500
D6 0.03630 0.02070 0.05090 0.00550 0.02060 -0.00610