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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011121.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_9011121
loop_
_publ_author_name
'Khan, A. A.'
'Roux, J. P.'
'James, W. J.'
_publ_section_title
;
 The crystal structure of diammonium hydrogen phosphate, (NH4)2HPO4
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2065
_journal_page_last               2069
_journal_paper_doi               10.1107/S0567740872005539
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'H9 N2 O4 P'
_chemical_name_mineral           Phosphammite
_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                 113.42
_cell_angle_gamma                90
_cell_length_a                   11.043
_cell_length_b                   6.700
_cell_length_c                   8.031
_cell_formula_units_Z            4
_cell_volume                     545.246
_database_code_amcsd             0009438
_exptl_crystal_density_diffrn    1.609
_cod_original_formula_sum        'N2 H9 P O4'
_cod_database_code               9011121
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 0.45170 0.11900 0.16080 ?
N2 0.12170 0.38570 0.26200 ?
H1 0.17900 0.87600 0.13700 0.03926
H2 0.51300 0.16000 0.11500 0.01646
H3 0.41800 0.00000 0.11500 0.01393
H4 0.49600 0.12100 0.28500 0.02280
H5 0.39200 0.20500 0.12700 0.01520
H6 0.17000 0.40500 0.18600 0.02406
H7 0.12500 0.49800 0.31500 0.00633
H8 0.16100 0.29200 0.34800 0.01140
H9 0.04300 0.35100 0.19700 0.01013
P 0.24913 0.89110 0.43043 ?
O1 0.20390 0.96780 0.22770 ?
O2 0.26440 0.08230 0.53940 ?
O3 0.37670 0.77350 0.48450 ?
O4 0.13890 0.76020 0.44090 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009438
