#------------------------------------------------------------------------------
#$Date: 2016-12-18 02:18:26 +0100 (dom 18 de dic de 2016) $
#$Revision: 189185 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/61/2106104.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_2106104
loop_
_publ_author_name
'Lutz, H. D.'
'Engelen, B.'
'Freiburg, C.'
_publ_section_title
;
 Bariumbromiddihydrat
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              437
_journal_page_last               438
_journal_paper_doi               10.1107/S0567740880003421
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'Ba Br2 H4 O2'
_chemical_name_systematic        'Ba Br2 (H2 O)2'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.6
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.429
_cell_length_b                   7.195
_cell_length_c                   8.375
_cell_volume                     575.872
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Lutz_ACBCAR_1980_657.cif
_cod_data_source_block           H4Ba1Br2O2
_cod_original_cell_volume        575.8716
_cod_original_formula_sum        'H4 Ba1 Br2 O2'
_cod_database_code               2106104
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+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
_atom_site_attached_hydrogens
O1 O-2 0.0095 0.7607 0.4434 1 0.0 2
Ba1 Ba+2 0 0.10108 0.25 1 0.0 0
Br1 Br-1 0.21723 0.47118 0.34926 1 0.0 0
