#------------------------------------------------------------------------------
#$Date: 2025-08-18 13:29:48 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301772 $
#$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
loop_
_publ_author_name
'Ziegler, G E'
_publ_section_title
;
The Crystal Structure of Lithium Sulphate Mono-Hydrate, Li~2~ S O~4~
(H~2~ O)
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              456
_journal_page_last               461
_journal_volume                  89
_journal_year                    1934
_chemical_formula_structural     'Li2 S O4 (H2 O)'
_chemical_formula_sum            'H2 Li2 O5 S'
_chemical_name_systematic        'Lithium sulfate hydrate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.58
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.43
_cell_length_b                   4.83
_cell_length_c                   8.14
_cell_volume                     203.5
_exptl_crystal_density_meas      2.05
_cod_database_code               1010246
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
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. 2 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
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
O2- -2.000
Li1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302174