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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/1/54/09/1540981.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_1540981
loop_
_publ_author_name
'Sidhu, S.S.'
'Satya Murthy, N.S.'
'Campos, F.P.'
'Zauberis, D.D.'
_publ_section_title
;
 Neutron and X-ray diffraction studies of non-stoichiometric metal
 hydrides
;
_journal_name_full               'Advances in Chemistry Series'
_journal_page_first              87
_journal_page_last               98
_journal_volume                  39
_journal_year                    1963
_chemical_formula_sum            'D Zr'
_chemical_name_systematic        'Zr D'
_space_group_IT_number           86
_symmetry_space_group_name_Hall  'P 4n -1n'
_symmetry_space_group_name_H-M   'P 42/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.586
_cell_length_b                   4.586
_cell_length_c                   4.948
_cell_volume                     104.063
_citation_journal_id_ASTM        ADCSAJ
_cod_data_source_file            Sidhu_ADCSAJ_1963_371.cif
_cod_data_source_block           D1Zr1
_cod_original_cell_volume        104.0633
_cod_original_sg_symbol_Hall     '-P 4bc (x+1/4,y+1/4,z+1/4)'
_cod_original_formula_sum        'D1 Zr1'
_cod_database_code               1540981
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+1/2
-x,-y,z
y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y,-x,-z
x+1/2,y+1/2,-z+1/2
-y,x,-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
Zr1 Zr 0.25 0.25 0.25 1 0.0
D1 D 0 0 0 1 0.0
D2 D 0 0 0.5 1 0.0
