#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008190.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_1008190
_chemical_name_systematic          'Lithium sulfate hydrate'
_chemical_formula_structural       'Li2 S O4 H2 O'
_chemical_formula_sum              'H2 Li2 O5 S'
_publ_section_title
;
Neutron-diffraction study of lithium sulfate monohydrate
;
loop_
_publ_author_name
  'Smith, H G'
  'Peterson, S W'
  'Levy, H A'
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    48
_journal_year                      1968
_journal_page_first                5561
_journal_page_last                 5565
_cell_length_a                     5.4537
_cell_length_b                     4.857
_cell_length_c                     8.1734
_cell_angle_alpha                  90
_cell_angle_beta                   107.367
_cell_angle_gamma                  90
_cell_volume                       206.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  S6+    6.000
  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
  Li1   Li1+   2 a 0.3033(12) 0.4969(35) 0.9938(8) 1.  0 d
  Li2   Li1+   2 a 0.5609(14) 0.4866(78) 0.3943(8) 1.  0 d
  S1    S6+    2 a 0.2924(38) 0. 0.2078(11) 1.  0 d
  O1    O2-    2 a 0.0220(4) 0.0710(19) 0.1703(3) 1.  0 d
  O2    O2-    2 a 0.4338(4) 0.1139(23) 0.3783(2) 1.  0 d
  O3    O2-    2 a 0.3997(4) 0.1230(26) 0.0783(2) 1.  0 d
  O4    O2-    2 a 0.331(2) 0.7014(18) 0.2104(6) 1.  0 d
  O5    O2-    2 a 0.9127(6) 0.4720(46) 0.3970(5) 1.  0 d
  H1    H1+    2 a 0.9673(13) 0.3908(69) 0.3082(9) 1.  0 d
  H2    H1+    2 a 0.0045(23) 0.6296(83) 0.4366(19) 1.  0 d
_refine_ls_R_factor_all            0.061