#------------------------------------------------------------------------------
#$Date: 2016-10-24 04:12:04 +0300 (Mon, 24 Oct 2016) $
#$Revision: 187514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/43/1544345.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_1544345
loop_
_publ_author_name
'Parfitt, D.C.'
'Keen, D.A.'
'Hull, S.'
'Crichton, W.A.'
'Mezouar, M.'
'Wilson, M.'
'Madden, P.A.'
_publ_section_title
;
 High-pressure forms of lithium sulphate: structural determination and
 computer simulation Sample: P = 5.2 GPa and T = 723 K
;
_journal_name_full               'Physical Review B'
_journal_page_first              054121
_journal_page_last               054127
_journal_paper_doi               10.1103/PhysRevB.72.054121
_journal_volume                  72
_journal_year                    2005
_chemical_formula_sum            'Li2 O4 S'
_chemical_name_common            'epsilon-Li2SO4 7.2 GPa and 723 K D.C. '
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3452(2)
_cell_length_b                   7.9323(3)
_cell_length_c                   6.0292(3)
_cell_volume                     255.636(19)
_cod_data_source_file            Li2SO4-epsilon.cif
_cod_data_source_block           Li2SO4-epsilon
_cod_original_formula_sum        'O4 S Li2'
_cod_database_code               1544345
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z+1/2'
'x, y, -z+1/2'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x, -y, -z'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Li1 1.0 0.000000 0.500000 0.000000 Biso 16.299999 Li
Li2 1.0 0.000000 0.195(2) 0.250000 Biso 12.230000 Li
S 1.0 0.000000 0.8570(2) 0.250000 Biso 3.200000 S
O1 1.0 0.000000 0.2460(4) 0.5575(4) Biso 3.150000 O
O2 1.0 0.2744(4) 0.4610(4) 0.250000 Biso 2.660000 O
