#------------------------------------------------------------------------------
#$Date: 2015-07-13 05:15:03 +0300 (Mon, 13 Jul 2015) $
#$Revision: 149365 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/76/1527678.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_1527678
loop_
_publ_author_name
'Koster, D.A.'
'Wagner, A.J.'
_publ_section_title
;
 Reinvestigation of the crystal structure of ammonium tetracyclo-phosphate
;
_journal_name_full
;
Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)
;
_journal_page_first              435
_journal_page_last               441
_journal_volume                  1970
_journal_year                    1970
_chemical_formula_sum            'H16 N4 O12 P4'
_chemical_name_systematic        '(N H4)4 (P4 O12)'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.433
_cell_length_b                   10.871
_cell_length_c                   12.588
_cell_volume                     1427.695
_citation_journal_id_ASTM        JCSIAP
_cod_data_source_file            Koster_JCSIAP_1970_1868.cif
_cod_data_source_block           H16N4O12P4
_cod_database_code               1527678
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x,-y,-z
-x+1/2,y,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x,y,z
x-1/2,-y,z-1/2
x+1/2,y+1/2,z
-x+1,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x,y+1/2,-z-1/2
-x+1/2,y+1/2,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
N1 N-3 0.25 0.2724 0.25 1 0.0
P1 P+5 0 0.0339 0.1501 1 0.0
H3 H+1 0.07 0.339 -0.008 1 0.0
H2 H+1 0 0.252 -0.059 1 0.0
O4 O-2 0.1173 0.077 0.0754 1 0.0
H5 H+1 0.248 0.327 0.197 1 0.0
O2 O-2 0 0.1197 0.2416 1 0.0
O3 O-2 0.2837 -0.0916 0.0633 1 0.0
P2 P+5 0.2112 0 0 1 0.0
O1 O-2 0 -0.1005 0.1639 1 0.0
H1 H+1 0 0.371 -0.103 1 0.0
N2 N-3 0 0.3196 -0.0431 1 0.0
H4 H+1 0.315 0.226 0.248 1 0.0
