#------------------------------------------------------------------------------
#$Date: 2015-10-13 01:08:48 +0300 (Tue, 13 Oct 2015) $
#$Revision: 166927 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/83/1538395.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_1538395
loop_
_publ_author_name
'Middlemiss, N.'
'Calvo, C.'
_publ_section_title
;
 Crystal structure of tetraammonium diphosphate, (N H4)4 P2 O7 at 22 C
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2025
_journal_page_last               2028
_journal_volume                  54
_journal_year                    1976
_chemical_formula_sum            'H16 N4 O7 P2'
_chemical_name_systematic        '(N H4)4 (P2 O7)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.81
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.758
_cell_length_b                   6.486
_cell_length_c                   13.659
_cell_volume                     1007.062
_citation_journal_id_ASTM        CJCHAG
_cod_data_source_file            Middlemiss_CJCHAG_1976_1947.cif
_cod_data_source_block           H16N4O7P2
_cod_original_cell_volume        1007.063
_cod_database_code               1538395
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-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
H5 H+1 0.6428 0.7012 0.1464 1 0.0
H3 H+1 0.2737 0.5227 0.1445 1 0.0
H1 H+1 0.2786 0.7394 0.1144 1 0.0
O2 O-2 0.472 0.2986 0.1053 1 0.0
H4 H+1 0.1868 0.6024 0.0553 1 0.0
N1 N-3 0.2305 0.6332 0.1179 1 0.0
O4 O-2 0.3103 0.2397 0.1922 1 0.0
O3 O-2 0.3684 0.9577 0.0868 1 0.0
H6 H+1 0.5459 0.5518 0.1182 1 0.0
P1 P+5 0.4069 0.1444 0.1529 1 0.0
N2 N-3 0.5715 0.6767 0.1045 1 0.0
O1 O-2 0.5 0.0444 0.25 1 0.0
H8 H+1 0.5205 0.774 0.1136 1 0.0
H2 H+1 0.1829 0.6684 0.1573 1 0.0
H7 H+1 0.5766 0.6798 0.04 1 0.0
