#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/00/2310000.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_2310000
loop_
_publ_author_name
'W. H. Zachariasen'
'C. E. Holley'
'Stamper, Jnr, J. F.'
_publ_section_title
;
Neutron Diffraction Study of Magnesium Deuteride
;
_journal_coeditor_code           A03803
_journal_name_full               'Acta Crystallographica'
_journal_page_first              352
_journal_page_last               353
_journal_paper_doi               10.1107/S0365110X63000967
_journal_volume                  16
_journal_year                    1963
_chemical_formula_sum            'D2 Mg'
_chemical_name_systematic        'Magnesium hydride'
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.5618(5)
_cell_length_b                   4.5618(5)
_cell_length_c                   3.0205(5)
_cell_volume                     62.857(14)
_diffrn_ambient_temperature      298.15
_cod_data_source_file            MgD2.cif
_cod_data_source_block           m00003907
_cod_original_cell_volume        62.857
_cod_original_formula_sum        'Mg D2'
_cod_database_code               2310000
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,y,-z
-x,-y,z
y,x,z
-y,-x,-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.00695 0.00695 0.00204 -0.00011 0.00000 0.00000
H 0.00823 0.00823 0.00435 -0.00150 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.00000 0.00000 0.00000 0.00532
D 0.3051(30) 0.3051(30) 0.00000 0.00760
