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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009982.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9009982
loop_
_publ_author_name
'Sitepu, H.'
'Wright, J. P.'
'Hansen, T.'
'Chateigner, D.'
'Brokmeier, H. G.'
'Ritter, C.'
'Ohba, T.'
_publ_section_title
;
 Combined synchrotron and neutron structural refinement of R-phase in
 Ti50.75Ni47.75Fe1.50 shape memory alloy
;
_journal_name_full               'Materials Science Forum'
_journal_page_first              255
_journal_page_last               260
_journal_volume                  495
_journal_year                    2005
_chemical_formula_structural     Ti50.75Ni47.75Fe1.50
_chemical_formula_sum            'Ni Ti0.88'
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.2579
_cell_length_b                   4.2579
_cell_length_c                   5.2149
_cell_volume                     81.878
_exptl_crystal_density_diffrn    18.403
_[local]_cod_chemical_formula_sum_orig 'Ti.88 Ni'
_cod_database_code               9009982
_amcsd_database_code             AMCSD#0013608
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ti1 0.00000 0.00000 0.00000 0.88000 0.00768
Ni2 0.00000 0.00000 0.50000 1.00000 0.00519
Ti3 -0.00805 0.32590 0.65701 0.88000 0.00768
Ni4 -0.01929 0.32450 0.14673 1.00000 0.00519
Ti5 0.33333 0.66667 0.03045 0.88000 0.00768
Ni6 0.33333 0.66667 0.56383 1.00000 0.00519