data_Wien2k_Data _cell_length_a 14.816956 _cell_length_b 14.816956 _cell_length_c 14.816956 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_measurement_temperature 0.0 _diffrn_ambient_temperature 0.0 _symmetry_space_group_name_H-M 'Pm-3m ' _symmetry_space_group_number 221 _refine_date ' 3- 3-2013' _refine_method 'generated from Wien2k code' _refine_special_details ; Structure converted from Wien2k struct file, Version 9.1 Title 'Fe Atoms' ; loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,+z -x,+y,-z +x,-y,-z +z,+x,+y +z,-x,-y -z,-x,+y -z,+x,-y +y,+z,+x -y,+z,-x +y,-z,-x -y,-z,+x +y,+x,-z -y,-x,-z +y,-x,+z -y,+x,+z +x,+z,-y -x,+z,+y -x,-z,-y +x,-z,+y +z,+y,-x +z,-y,+x -z,+y,+x -z,-y,-x -x,-y,-z +x,+y,-z +x,-y,+z -x,+y,+z -z,-x,-y -z,+x,+y +z,+x,-y +z,-x,+y -y,-z,-x +y,-z,+x -y,+z,+x +y,+z,-x -y,-x,+z +y,+x,+z -y,+x,-z +y,-x,-z -x,-z,+y +x,-z,-y +x,+z,+y -x,+z,-y -z,-y,+x -z,+y,-x +z,-y,-x +z,+y,+x loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe001 Fe 0.00000000 0.00000000 0.00000000 0.05000000 #End data_Wien2k_Data