data_global
_amcsd_formula_title 'Ti50.75Ni47.75Fe1.50'
loop_
_publ_author_name
'Sitepu H'
'Wright J P'
'Hansen T'
'Chateigner D'
'Brokmeier H G'
'Ritter C'
'Ohba T'
_journal_name_full 'Materials Science Forum'
_journal_volume 495 
_journal_year 2005
_journal_page_first 255
_journal_page_last 260
_publ_section_title
;
 Combined synchrotron and neutron structural refinement of R-phase in
 Ti50.75Ni47.75Fe1.50 shape memory alloy
;
_database_code_amcsd 0014392
_chemical_formula_sum 'Ti.876 Ni'
_cell_length_a 4.2579
_cell_length_b 4.2579
_cell_length_c 5.2149
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 81.878
_exptl_crystal_density_diffrn     18.368
_symmetry_space_group_name_H-M 'P 3 1 m'
loop_
_space_group_symop_operation_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