#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020181.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_2020181
loop_
_publ_author_name
'Bracuti, A.J.'
_publ_section_title
;
 Structure of 1,2,3-Triaminoguanidine (TAG)
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1887
_journal_page_last               1889
_journal_volume                  42
_journal_year                    1986
_chemical_formula_sum            'C H8 N6'
_chemical_name_systematic        'H2 N N C (N H N H2)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.8
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.46
_cell_length_b                   10.274
_cell_length_c                   6.343
_cell_volume                     454.468
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Bracuti_ACSCEE_1986_1908.cif
_cod_data_source_block           C1H8N6
_cod_original_cell_volume        454.4684
_cod_original_formula_sum        'C1 H8 N6'
_cod_database_code               2020181
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
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
H3 H+1 0.433 -0.067 0.12 1 0.0
H7 H+1 0.042 0.203 0.396 1 0.0
H4 H+1 0.351 -0.247 0.295 1 0.0
H8 H+1 -0.056 0.143 0.182 1 0.0
C1 C+4 0.2343 0.0361 0.1937 1 0.0
N2 N-3 0.3015 0.1115 -0.1083 1 0.0
N1 N-1 0.2102 0.13278 0.0561 1 0.0
N6 N-3 -0.0024 0.12554 0.3318 1 0.0
N3 N-1 0.3294 -0.0761 0.1797 1 0.0
H2 H+1 0.236 0.039 -0.199 1 0.0
N4 N-3 0.3656 -0.1682 0.358 1 0.0
H5 H+1 0.478 -0.161 0.448 1 0.0
H1 H+1 0.273 0.188 -0.195 1 0.0
H6 H+1 0.141 -0.035 0.409 1 0.0
N5 N-1 0.1583 0.0416 0.3629 1 0.0
