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 0014390 _chemical_formula_sum 'Ti.88 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 18.403 _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 0.88000 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