#------------------------------------------------------------------------------
#$Date: 2013-03-28 17:17:04 +0100 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/99/9009984.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_9009984
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 Ti0.876'
_chemical_name_mineral           Ti50.75Ni47.75Fe1.50
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_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    18.368
_[local]_cod_chemical_formula_sum_orig 'Ti.876 Ni'
_cod_database_code               9009984
_amcsd_database_code             AMCSD#0013610
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,-y,z
-y,x-y,z
y,x,z
-x+y,-x,z
-x,-x+y,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 0.87600 0.02385
Ni2 0.00000 0.00000 0.47140 1.00000 0.00941
Ti3 0.00000 0.32330 0.69700 0.87600 0.00709
Ni4 0.00000 0.32134 0.18250 1.00000 0.00374
Ti5 0.33333 0.66667 0.05790 0.87600 0.00420
Ni6 0.33333 0.66667 0.58100 1.00000 0.00737
Ti7 0.00000 0.66210 0.37880 0.87600 0.00764
Ni8 0.00000 0.64515 0.88520 1.00000 0.00494