#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008599.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_1008599
_chemical_name_systematic          'Nickel titanium deuteride (1/1/1.4)'
_chemical_formula_structural       'Ni Ti D1.4'
_chemical_formula_sum              'D1.4 Ni Ti'
_publ_section_title
;
Structural study of the hydrides NiTiH~x~ (x=1.0 and 1.4)
;
loop_
_publ_author_name
  'Soubeyroux, J L'
  'Fruchart, D'
  'Lorthioir, G'
  'Ochin, P'
  'Colin, D'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    196
_journal_year                      1993
_journal_page_first                127
_journal_page_last                 132
_cell_length_a                     6.2364(5)
_cell_length_b                     6.2364(5)
_cell_length_c                     12.424(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       483.2
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+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'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni0    0.000
  Ti0    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   16 m 0.2191(3) 0.2191(3) 0.1402(3) 1.  0 d
  Ti1   Ti0    4 e 0. 0. 0.269(1) 1.  0 d
  Ti2   Ti0    4 d 0. 0.5 0.25 1.  0 d
  Ti3   Ti0    4 c 0. 0.5 0. 1.  0 d
  Ti4   Ti0    2 b 0. 0. 0.5 1.  0 d
  Ti5   Ti0    2 a 0. 0. 0. 1.  0 d
  D1    D0    16 n 0. 0.268(2) 0.6241(3) 0.89(1)  0 d
  D2    D0    16 l 0.781(1) 0.75 0. 0.51(1)  0 d
_refine_ls_R_factor_all            0.028