#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008287.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_1008287
_chemical_name_systematic          'Magnesium nickel deuteride (2/1/.3)'
_chemical_formula_structural       'Mg2 Ni D.30'
_chemical_formula_sum              'D.3 Mg2 Ni'
_publ_section_title
;
Structural and hydrogen diffusion study in the Mg~2~ Ni H~2~ system
;
loop_
_publ_author_name
  'Darriet, B'
  'Soubeyroux, J L'
  'Pezat, M'
  'Fruchart, D'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    103
_journal_year                      1984
_journal_page_first                153
_journal_page_last                 162
_cell_length_a                     5.256
_cell_length_b                     5.256
_cell_length_c                     13.435
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       321.4
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'P 62 2 2'
_symmetry_Int_Tables_number        180
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,2/3+z'
  'y-x,-x,1/3+z'
  '-x,-y,z'
  'y,y-x,2/3+z'
  'x-y,x,1/3+z'
  'y,x,2/3-z'
  'x-y,-y,-z'
  '-x,y-x,1/3-z'
  '-y,-x,2/3-z'
  'y-x,y,-z'
  'x,x-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni0    0.000
  Mg0    0.000
  D0     0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ni1   Ni0    3 b 0. 0. 0.5 1.  0 d
  Ni2   Ni0    3 d 0.5 0. 0.5 1.  0 d
  Mg1   Mg0    6 f 0.5 0. 0.123(1) 1.  0 d
  Mg2   Mg0    6 i 0.158(4) 0.316(8) 0. 1.  0 d
  D1    D0    12 k 0.32(2) 0.20(2) 0.540(12) 0.05(7)  0 d
  D2    D0     6 j 0.670(11) 0.340(22) 0.5 0.135(20)  0 d
_refine_ls_R_factor_all            0.05