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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/31/1533171.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_1533171
loop_
_publ_author_name
'Fortes, A.D.'
'Wood, I.G.'
'Brodholt, J.P.'
'Alfredsson, M.'
'Knight, K.S.'
'Vocadlo, L.'
'McGrady, G.S.'
_publ_section_title
;
 A high-resolution neutron powder diffraction study of ammonia dihydrate
 ((N D3) * 2(D2 O)) phase I
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              10806
_journal_page_last               10813
_journal_volume                  119
_journal_year                    2003
_chemical_formula_sum            'D7 N O2'
_chemical_name_systematic        '(N D3) (D2 O)2'
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.091771
_cell_length_b                   7.091771
_cell_length_c                   7.091771
_cell_volume                     356.668
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            Fortes_JCPSA6_2003_1558.cif
_cod_data_source_block           D7N1O2
_cod_original_formula_sum        'D7 N1 O2'
_cod_database_code               1533171
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
z,x,y
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-z,x+1/2,-y+1/2
y,z,x
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-y+1/2,-z,x+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
D2 D+1 0.2388 0.2388 0.2388 1 0.0
N1 N-3 0.37944 0.37944 0.37944 1 0.0
D4 D+1 0.35734 0.35783 0.51507 1 0.0
D1 D+1 0.75928 0.67835 0.57701 0.667 0.0
D3 D+1 0.0142 0.20723 0.1778 0.333 0.0
O2 O-2 0.15607 0.15607 0.15607 1 0.0
O1 O-2 0.70423 0.70423 0.70423 1 0.0
