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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008642.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
loop_
_publ_author_name
'Revel, R'
'Tomey, E'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Crystal structure and magnetic properties of the ternary compound
YFe~8.6~Ti~1.1~ and its hydride
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              57
_journal_page_last               61
_journal_paper_doi               10.1016/0925-8388(93)90517-Q
_journal_volume                  202
_journal_year                    1993
_chemical_formula_structural     'Y2 Fe17.17 Ti2.28 D2.35'
_chemical_formula_sum            'D2.35 Fe17.17 Ti2.28 Y2'
_chemical_name_systematic
;
Yttrium iron titanium deuteride (2/17.2/2.3/2.4)
;
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.276(1)
_cell_length_b                   8.276(1)
_cell_length_c                   4.820(1)
_cell_volume                     330.1
_cod_database_code               1008642
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y0 0.000
Fe0 0.000
Ti0 0.000
D0 0.000
