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#$Date: 2015-09-08 22:24:30 +0300 (Tue, 08 Sep 2015) $
#$Revision: 155301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/02/1530237.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_1530237
loop_
_publ_author_name
'Kvick, A.'
'Abrahams, S.C.'
'Liminga, R.'
_publ_section_title
;
 Neutron diffraction structural study of pyroelectric Ba (N O2)2 H2 O at
 298, 102, and 20 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              5508
_journal_page_last               5514
_journal_volume                  76
_journal_year                    1982
_chemical_formula_sum            'Ba H2 N2 O5'
_chemical_name_systematic        'Ba (N O2)2 (H2 O)'
_space_group_IT_number           170
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.0749
_cell_length_b                   7.0749
_cell_length_c                   17.8909
_cell_volume                     775.539
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            Kvick_JCPSA6_1982_984.cif
_cod_data_source_block           H2Ba1N2O5
_cod_original_cell_volume        775.5386
_cod_chemical_formula_sum_orig   'H2 Ba1 N2 O5'
_cod_database_code               1530237
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+5/6
-y,x-y,z+2/3
-x,-y,z+1/2
-x+y,-x,z+1/3
y,-x+y,z+1/6
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
O3 O-2 0.58477 0.2899 0.29836 1 0.0
H2 H+1 0.10259 0.14532 0.43808 1 0.0
O2 O-2 0.10841 -0.13825 0.11166 1 0.0
O4 O-2 0.61638 0.01444 0.28256 1 0.0
H1 H+1 0.17195 0.031 0.38334 1 0.0
Ba1 Ba+2 0.42687 -0.15019 0 1 0.0
O5 O-2 0.22997 0.15477 0.41633 1 0.0
O1 O-2 0.43735 0.10222 0.12298 1 0.0
N1 N+3 0.24802 0.02884 0.14521 1 0.0
N2 N+3 0.56477 0.11853 0.32501 1 0.0