data_global
_amcsd_formula_title 'NiTi'
loop_
_publ_author_name
'Sitepu H'
'Schmahl W W'
'Stalick J K'
_journal_name_full 'Applied Physics'
_journal_volume A74 
_journal_year 2002
_journal_page_first S1719
_journal_page_last S1721
_publ_section_title
;
 Correction of intensities for preferred orientation in neutron-diffraction
 data of NiTi shape-memory alloy using the generalized spherical-harmonic description
;
_database_code_amcsd 0012031
_chemical_formula_sum 'Ti Ni'
_cell_length_a 2.8837
_cell_length_b 4.6674
_cell_length_c 4.1062
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 97.938
_cell_volume 54.737
_exptl_crystal_density_diffrn      6.466
_symmetry_space_group_name_H-M 'P 1 1 21/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  'x,y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti   0.58870   0.28160   0.25000   0.00268
Ni   0.03870   0.17480   0.75000   0.00064