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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/04/1530450.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_1530450
loop_
_publ_author_name
'Mukawa, S.'
'Hirabayashi, M.'
'Kajitani, T.'
_publ_section_title
;
 Site occupation and local mode of hydrogen in Zr O0.4 studied by
 time-of-flight neutron scattering
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              19
_journal_page_last               26
_journal_volume                  103
_journal_year                    1984
_chemical_formula_sum            'D0.1 O0.4 Zr'
_chemical_name_systematic        'Zr O.4 D.1'
_space_group_IT_number           149
_symmetry_space_group_name_Hall  'P 3 2'
_symmetry_space_group_name_H-M   'P 3 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.6327
_cell_length_b                   5.6327
_cell_length_c                   5.2209
_cell_volume                     143.453
_citation_journal_id_ASTM        JCOMAH
_cod_data_source_file            Mukawa_JCOMAH_1984_1037.cif
_cod_data_source_block           D0.1O0.4Zr1
_cod_original_cell_volume        143.4529
_cod_original_formula_sum        'D0.1 O0.4 Zr1'
_cod_database_code               1530450
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,-z
x,x-y,-z
-x+y,y,-z
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
O2 O-2 0.3333 0.6667 0.5 1 0.0
O4 O-2 0 0 0.5 0.19 0.0
O3 O-2 0 0 0 0.15 0.0
Zr1 Zr 0.3332 0 0.2499 1 0.0
O1 O-2 0.6667 0.3333 0.5 0.7 0.0
D1 D-1 0.3333 0 0.625 0.13 0.0
