#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9015049
loop_
_publ_author_name
'Meisel, M.'
'Wolf, G.'
'Averbuch-Pouchot M'
_publ_section_title
;
 Structure of ammonium trithio-cyclo-triphosphate
 _cod_database_code 1008497
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1368
_journal_page_last               1370
_journal_paper_doi               10.1107/S0108270191001427
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'H4 N O2 P S'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.450
_cell_length_b                   12.755
_cell_length_c                   8.154
_cell_formula_units_Z            12
_cell_volume                     1294.853
_database_code_amcsd             0016390
_exptl_crystal_density_diffrn    1.740
_cod_duplicate_entry             1008497
_cod_original_formula_sum        'P S O2 N H4'
_cod_database_code               9015049
_amcsd_formula_title             'H12 N3 O6 P3 S3'
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 0.88066 0.13484 0.16020
P2 0.02670 0.25000 -0.06600
S1 0.92977 0.03778 0.32790
S2 0.17720 0.25000 -0.01040
O1 0.87700 0.25000 0.24150
O2 0.77830 0.11180 0.07360
O3 0.97220 0.15140 0.02400
O4 0.98820 0.25000 0.76330
N1 0.40600 0.75000 0.96800
N2 0.31980 0.43080 0.77530
H1 0.43300 0.75000 0.08000
H2 0.14200 0.25000 0.46000
H3 0.07500 0.19600 0.42200
H4 0.30000 0.43600 0.68500
H5 0.22800 0.62000 0.34900
H6 0.12300 0.91400 0.27800
H7 0.29600 0.50000 0.82200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016390
