#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008642.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_1008642
_chemical_name_systematic
;
Yttrium iron titanium deuteride (2/17.2/2.3/2.4)
;
_chemical_formula_structural       'Y2 Fe17.17 Ti2.28 D2.35'
_chemical_formula_sum              'D2.35 Fe17.17 Ti2.28 Y2'
_publ_section_title
;
Crystal structure and magnetic properties of the ternary compound
YFe~8.6~Ti~1.1~ and its hydride
;
loop_
_publ_author_name
  'Revel, R'
  'Tomey, E'
  'Soubeyroux, J L'
  'Fruchart, D'
  'Jacobs, T H'
  'Buschow, K H J'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    202
_journal_year                      1993
_journal_page_first                57
_journal_page_last                 61
_cell_length_a                     8.276(1)
_cell_length_b                     8.276(1)
_cell_length_c                     4.820(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       330.1
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Y0     0.000
  Fe0    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
  Y1    Y0     2 a 0. 0. 0. 1.  0 d
  Fe1   Fe0    8 j 0.2120(5) 0.0664(5) 0.5 0.956  0 d
  Fe2   Fe0    8 k 0.3235(4) 0.8235(4) 0.25 0.95  0 d
  Ti1   Ti0    4 g 0.134(3) 0.634(3) 0. 0.572  0 d
  Fe3   Fe0    2 c 0. 0.5 0.5 0.96  0 d
  D1    D0     4 g 0.289(8) -0.211(8) 0. 0.108(20)  0 d
  D2    D0     2 b 0. 0. 0.5 0.960(24)  0 d