#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/63/2106305.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_2106305
loop_
_publ_author_name
'Einstein, F.W.B.'
'Tuck, D.G.'
_publ_section_title
;
 A refinement of the crystal structure of N H4 N O3 (H N O3)2
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1117
_journal_page_last               1120
_journal_volume                  26
_journal_year                    1970
_chemical_formula_sum            'H6 N4 O9'
_chemical_name_systematic        'N H4 N O3 (H N O3)2'
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.57
_cell_length_b                   12.64
_cell_length_c                   4.56
_cell_volume                     378.684
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Einstein_ACBCAR_1970_1782.cif
_cod_data_source_block           H6N4O9
_cod_original_cell_volume        378.6843
_cod_original_sg_symbol_Hall     'P 2 2ab (z,x,y)'
_cod_database_code               2106305
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y+1/2,-z+1/2
-x,-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
O4 O-2 0.1106 0.1736 0.5147 1 0.0
O2 O-2 0.4902 0.4468 0.1871 1 0.0
O1 O-2 0.2043 0.5 0 1 0.0
N3 N-3 0.1182 0 0 1 0.0
O3 O-2 0.3222 0.2134 0.1654 1 0.0
N2 N+5 0.2248 0.2337 0.3847 1 0.0
N1 N+5 0.3933 0.5 0 1 0.0
O5 O-2 0.2408 0.3318 0.495 1 0.0
