data_global
_amcsd_formula_title 'Ti50.75Ni47.75Fe1.50'
loop_
_publ_author_name
'Sitepu H'
_journal_name_full 'Powder Diffraction'
_journal_volume 22 
_journal_year 2007
_journal_page_first 209
_journal_page_last 218
_publ_section_title
;
 Structural refinement of neutron powder diffraction data of two-stage
 martensitic phase transformations in Ti50.75Ni47.75Fe1.50 shape memory alloy
;
_database_code_amcsd 0018295
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ti.885 Ni'
_cell_length_a 7.3715
_cell_length_b 7.3715
_cell_length_c 5.3020
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 249.507
_exptl_crystal_density_diffrn      6.053
_symmetry_space_group_name_H-M 'P -3'
loop_
_space_group_symop_operation_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   0.88500   0.00915
Ni1   0.00000   0.00000   0.50000   1.00000   0.00641
Ti2  -0.00864   0.32420   0.65670   0.88500   0.00915
Ni2  -0.01872   0.32588   0.14702   1.00000   0.00641
Ti3   0.33333   0.66667   0.02990   0.88500   0.00915
Ni3   0.33333   0.66667   0.56560   1.00000   0.00641