#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:02:58 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301777 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/72/1527201.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_1527201
loop_
_publ_author_name
'Bullen, G.J.'
'Wade, R.J.'
'Stephens, F.S.'
_publ_section_title
;
 Crystal structure of phosphoric triamide
;
_journal_name_full
;
Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)
;
_journal_page_first              1804
_journal_page_last               1812
_journal_volume                  1969
_journal_year                    1969
_chemical_formula_sum            'H6 N3 O P'
_chemical_name_systematic        'P O (N H2)3'
_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                 94.5
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4
_cell_length_b                   8.77
_cell_length_c                   5.42
_cell_volume                     398.050
_citation_journal_id_ASTM        JCSIAP
_cod_data_source_file            Bullen_JCSIAP_1969_1871.cif
_cod_data_source_block           H6N3O1P1
_cod_original_cell_volume        398.0497
_cod_original_formula_sum        'H6 N3 O1 P1'
_cod_database_code               1527201
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 0.4015 0.2012 0.346 1 0.0
H5 H+1 0.2513 -0.1922 0.3783 1 0.0
H1 H+1 0.1069 0.227 0.0779 1 0.0
N1 N-3 0.10163 0.14761 0.18869 1 0.0
P1 P+5 0.25106 0.02722 0.16945 1 0.0
O1 O-2 0.26359 -0.06052 -0.06605 1 0.0
H2 H+1 0.0088 0.1083 0.2016 1 0.0
H6 H+1 0.2338 -0.0707 0.5439 1 0.0
H4 H+1 0.5007 0.1109 0.1847 1 0.0
N2 N-3 0.40485 0.14461 0.20923 1 0.0
N3 N-3 0.22647 -0.09242 0.39456 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 123317
