#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/02/1010246.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_1010246
_chemical_name_systematic          'Lithium sulfate hydrate'
_chemical_formula_structural       'Li2 S O4 (H2 O)'
_chemical_formula_sum              'H2 Li2 O5 S'
_publ_section_title
;
The Crystal Structure of Lithium Sulphate Mono-Hydrate, Li~2~ S O~4~
(H~2~ O)
;
loop_
_publ_author_name                  'Ziegler, G E'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    89
_journal_year                      1934
_journal_page_first                456
_journal_page_last                 461
_cell_length_a                     5.43
_cell_length_b                     4.83
_cell_length_c                     8.14
_cell_angle_alpha                  90
_cell_angle_beta                   107.58
_cell_angle_gamma                  90
_cell_volume                       203.5
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.05
_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
  S6+    6.000
  O2-   -2.000
  Li1+   1.000
  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
  S1    S6+    2 a 0.208 0. -0.211 1.  0 d
  O1    O2-    2 a 0.153 -0.139 -0.083 1.  0 d
  O2    O2-    2 a 0.5 -0.028 -0.192 1.  0 d
  O3    O2-    2 a 0.078 -0.078 -0.397 1.  0 d
  O4    O2-    2 a 0.161 0.306 -0.197 1.  0 d
  O5    O2-    2 a 0.569 0.472 -0.386 1.  0 d
  Li1   Li1+   2 a -0.069 0.542 -0.386 1.  0 d
  Li2   Li1+   2 a 0.167 0.478 0.003 1.  0 d
  H1    H1+    2 a -1. -1. -1. 2.  0 dum
_cod_database_code 1010246
