#------------------------------------------------------------------------------
#$Date: 2016-02-21 10:56:54 +0100 (dom 21 de feb de 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2300257
loop_
_publ_author_name
'Fortes, A. D.'
'Wood, I. G.'
'Vočadlo, L.'
'Knight, K. S.'
'Marshall, W. G.'
'Tucker, M. G.'
'Fernandez-Alonso, F.'
_publ_section_title
;
 Phase behaviour and thermoelastic properties of perdeuterated ammonia
 hydrate and ice polymorphs from 0 to 2GPa
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               866
_journal_paper_doi               10.1107/S0021889809027897
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            D
_chemical_formula_weight         2.01
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.15
_cell_length_b                   8.15
_cell_length_c                   4.0
_cell_volume                     265.690
_pd_block_id                     2009-09-03T13:32|45470_81B_phase5|dom||
_pd_phase_name                   'ice XII'
_cod_data_source_file            ks5224.cif
_cod_data_source_block           45470_81B_phase_5
_cod_original_cell_volume        265.68997
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               2300257
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +y+3/4,-x+1/4,-z
3 -x,-y+1/2,+z
4 -y+1/4,+x+1/4,-z
101 +x+1/2,+y+1/2,+z+1/2
102 +y+1/4,-x+3/4,-z+1/2
103 -x+1/2,-y,+z+1/2
104 -y+3/4,+x+3/4,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
D dummy 0.0 0.0 0.0 0.025 Uiso 1.0
loop_
_atom_type_symbol
D
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?
