#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100051.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_global #============================================================================= # Publication Data _publ_author_name 'J.K.Brandon,W.B.Pearson,P.W.Riley,C.Chien & R.Stokhuyzen' _journal_name_full 'Acta Crystallogr., Sect. B' _journal_volume B33 _journal_year 1977 _journal_page_first 1088 _journal_page_last #============================================================================= # 5. CHEMICAL DATA _chemical_formula_sum 'Al65 Cr27 Fe8' _chemical_name_structure_type 'Al8Cr5' loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source al 6.42020 3.03870 1.90020 0.74260 1.59360 31.54720 1.96460 85.08860 1.11510 0.25900 0.32800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 cr 10.64060 6.10380 7.35370 0.39200 3.32400 20.26260 1.49220 98.73990 1.18320 -0.95900 3.06900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690 -3.36100 0.49200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Rhombohedral _symmetry_space_group_name_H-M 'R 3 M' _symmetry_space_group_name_Hall 'R 3 -2"' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' '-y,x-y,z' '-x+y,-x,z' '-y,-x,z' '-x+y,y,z' 'x,x-y,z' 'x+2/3,y+1/3,z+1/3' '-y+2/3,x-y+1/3,z+1/3' '-x+y+2/3,-x+1/3,z+1/3' '-y+2/3,-x+1/3,z+1/3' '-x+y+2/3,y+1/3,z+1/3' 'x+2/3,x-y+1/3,z+1/3' 'x+1/3,y+2/3,z+2/3' '-y+1/3,x-y+2/3,z+2/3' '-x+y+1/3,-x+2/3,z+2/3' '-y+1/3,-x+2/3,z+2/3' '-x+y+1/3,y+2/3,z+2/3' 'x+1/3,x-y+2/3,z+2/3' _cell_length_a 12.6963024(3) _cell_length_b 12.6963024(3) _cell_length_c 7.9210911(7) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.0(3) _cell_volume 1105.78(3) _cell_formula_units_Z ? _cell_measurement_temperature 300K _cell_special_details ; ? ; #============================================================================= # 7. EXPERIMENTAL DATA # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 4063 _pd_meas_2theta_range_min 14.00000 _pd_meas_2theta_range_max 143.98399 _pd_meas_2theta_range_inc 0.03200 #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol al6 0.33760 0.29120 0.34450 0.01064 1.00000 Uiso al cr1 0.00000 0.00000 0.17950 0.00215 0.40000 Uiso cr Fe1 0.00000 0.00000 0.17950 0.00215 0.10000 Uiso fe cr2 0.07170 0.92830 0.93380 0.00697 0.34200 Uiso cr Fe2 0.07170 0.92830 0.93380 0.00697 0.08556 Uiso fe al1 0.07170 0.92830 0.93380 0.00633 0.57256 Uiso al cr3 0.00000 0.00000 0.69290 0.00215 0.80000 Uiso cr fe3 0.00000 0.00000 0.69290 0.00215 0.20000 Uiso fe cr4 0.21830 0.78170 0.78170 0.00583 0.80000 Uiso cr fe4 0.21830 0.78170 0.78170 0.00583 0.20000 Uiso fe cr5 0.44640 0.55360 0.92350 0.00317 0.49467 Uiso cr fe5 0.44640 0.55360 0.92350 0.00317 0.12367 Uiso fe al2 0.44640 0.55360 0.92350 0.00317 0.38156 Uiso al cr6 0.26290 0.73710 0.09790 0.00760 0.34200 Uiso cr fe6 0.26290 0.73710 0.09790 0.00760 0.08556 Uiso fe al3 0.26290 0.73710 0.09790 0.00760 0.57256 Uiso al al4 0.21620 0.78380 0.42300 0.01621 1.00000 Uiso al al5 0.45200 0.54800 0.27710 0.00532 1.00000 Uiso al # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. ====================================================== # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./