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#$Date: 2016-12-18 02:18:26 +0100 (dom 18 de dic de 2016) $
#$Revision: 189185 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/68/2106811.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106811
loop_
_publ_author_name
'Abrahams, S. C.'
'Bernstein, J. L.'
_publ_section_title
;
 Measurement of the Structure of Piezoelectric Ba S4 (H2 O)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2365
_journal_page_last               2370
_journal_paper_doi               10.1107/S0567740869005711
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'Ba H2 O S4'
_chemical_name_systematic        'Ba S4 (H2 O)'
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.691
_cell_length_b                   8.017
_cell_length_c                   7.828
_cell_volume                     608.179
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Abrahams_ACBCAR_1969_1146.cif
_cod_data_source_block           H2Ba1O1S4
_cod_original_cell_volume        608.1788
_cod_original_formula_sum        'H2 Ba1 O1 S4'
_cod_database_code               2106811
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
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
_atom_site_attached_hydrogens
S1 S 0.1036 0.4703 0.6329 1 0.0 0
O2 O-2 0 0.5 0.0557 1 0.0 2
O1 O-2 0 0 0.4471 1 0.0 2
S3 S 0.3291 0.3635 0.9408 1 0.0 0
S2 S 0.3167 0.1063 0.569 1 0.0 0
Ba1 Ba+2 0.11997 0.25025 0.24855 1 0.0 0
S4 S 0.4678 0.3774 0.1429 1 0.0 0
