#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/14/1531491.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_1531491
loop_
_publ_author_name
'Haarmann, F.'
'Jacobs, H.'
'White, M.A.'
'Kockelmann, W.'
'Marriott, R.A.'
'Mueller, P.'
'Kennedy, C.A.'
'Senker, J.'
'Qiu, L.'
_publ_section_title
;
 Dynamics of anions and cations in cesium hydrogensulfide (Cs H S, Cs D
 S): neutron and X-ray diffraction, calorimetry and proton NMR
 investigations
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              4961
_journal_page_last               4972
_journal_volume                  117
_journal_year                    2002
_chemical_formula_sum            'Cs D S'
_chemical_name_systematic        'Cs (D S)'
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.202
_cell_length_b                   8.202
_cell_length_c                   9.0245
_cell_volume                     607.103
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            Haarmann_JCPSA6_2002_1950.cif
_cod_data_source_block           D1Cs1S1
_cod_original_cell_volume        607.1033
_cod_original_formula_sum        'D1 Cs1 S1'
_cod_database_code               1531491
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
D1 D+1 0.0896 0.2443 0 0.974 0.0
S1 S-2 0.2545 0.2425 0 1 0.0
Cs2 Cs+1 0 0 0.2679 1 0.0
Cs1 Cs+1 0 0.5 0.25 1 0.0
D2 D+1 0.418 0.224 0 0.026 0.0
