#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/73/2107320.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_2107320
loop_
_publ_author_name
'Thomas, P.A.'
'Gomez, E.'
_publ_section_title
;
 Absolute chirality and crystal structure of barium nitrite monohydrate,
 Ba (N O2)2 (H2 O)
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              348
_journal_page_last               355
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'Ba H2 N2 O5'
_chemical_name_systematic        'Ba (N O2)2 (H2 O)'
_space_group_IT_number           169
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.07
_cell_length_b                   7.07
_cell_length_c                   17.886
_cell_volume                     774.253
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Thomas_ASBSDK_1989_692.cif
_cod_data_source_block           H2Ba1N2O5
_cod_original_cell_volume        774.2526
_cod_original_formula_sum        'H2 Ba1 N2 O5'
_cod_database_code               2107320
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/6
-y,x-y,z+1/3
-x,-y,z+1/2
-x+y,-x,z+2/3
y,-x+y,z+5/6
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
H2 H+1 0.167 0.118 0.432 1 0.0
N1 N+3 0.0293 0.2463 0.1443 1 0.0
O3 O-2 0.2902 0.586 0.2972 1 0.0
Ba1 Ba+2 0.84994 0.42685 -0.0012 1 0.0
O4 O-2 0.0127 0.6155 0.2814 1 0.0
O2 O-2 0.8628 0.1078 0.1108 1 0.0
N2 N+3 0.1164 0.5649 0.3243 1 0.0
O1 O-2 0.103 0.4378 0.1214 1 0.0
O5 O-2 0.1556 0.2312 0.4152 1 0.0
H1 H+1 0.044 0.19 0.385 1 0.0
