#------------------------------------------------------------------------------ #$Date: 2016-02-11 02:03:02 +0200 (Thu, 11 Feb 2016) $ #$Revision: 176343 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/04/2010454.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2010454 loop_ _publ_author_name 'Gueneau, C.' 'Servant, C.' 'd'Yvoire, F.' 'Rodier, N.' _publ_section_title ; FeAl~3~Si~2~ ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 177 _journal_page_last 179 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'Al2.7 Fe Si2.3' _chemical_formula_weight 193.28 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2c' _symmetry_space_group_name_H-M 'I 4/m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.0610(10) _cell_length_b 6.0610(10) _cell_length_c 9.5250(10) _cell_measurement_temperature 294 _cell_volume 349.90(10) _exptl_crystal_density_diffrn 3.67 _refine_ls_R_factor_obs 0.014 _refine_ls_wR_factor_obs 0.020 _cod_depositor_comments ; Added _atom_site_occupancy to the atoms loop to complete the structure as from the reference Luca Lutterotti 3/5/2013 ; _cod_original_formula_sum 'Fe Al2.7 Si2.3' _cod_database_code 2010454 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,y,-z y,-x,-z -y,x,-z x,-y,1/2+z -x,y,1/2+z -y,-x,1/2+z y,x,1/2+z -x,-y,-z -x,-y,z -y,x,z y,-x,z -x,y,1/2-z x,-y,1/2-z y,x,1/2-z -y,-x,1/2-z 1/2+x,1/2+y,1/2+z 1/2+x,1/2+y,1/2-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2-y,z 1/2-x,1/2+y,z 1/2-y,1/2-x,z 1/2+y,1/2+x,z 1/2-x,1/2-y,1/2-z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2+y,1/2+x,-z 1/2-y,1/2-x,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe .00 .00 .25 1 Al .00 .00 .00 1 Al(M) .15216(8) .65216(8) .14546(7) 0.425 Si(M) .15216(8) .65216(8) .14546(7) 0.575 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe Al . . 2.381 yes Fe M . 1_545 2.5074(4) yes Al Fe . . 2.381 yes Al M . 1_545 2.6861(5) yes M Fe . 1_565 2.5074(4) yes M Al . 1_565 2.6861(5) yes M M . 13 2.7144(7) yes M M . 25_565 2.6037(8) yes M M . 10_565 2.6086(5) yes M M . 2 2.7710(9) yes