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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_mod1014887632 _publ_contact_author_name ? _publ_contact_author_email ? loop_ _publ_author_name 'Motai, Kumi' 'Watanabe, Yousuke' 'Hashimoto, Shinya' _publ_section_title ;Lattice modulation of the \e-phase in a Cu-Sb alloy ; _journal_name_full 'Acta Crystallographica Section B' _journal_volume 49 _journal_year 1993 _journal_page_first 655 _journal_page_last 661 _journal_paper_doi https://doi.org/10.1107/S0108768193003192 _exptl_crystal_type_of_structure mod _diffrn_ambient_temperature 290 _diffrn_source x-ray _diffrn_reflns_satellite_order_max 2 _chemical_formula_sum 'Cu0.805 Sb0.195' _cell_length_a 2.737(4) _cell_length_b 2.737(4) _cell_length_c 4.320(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 28.03(6) _cell_formula_units_Z 2 _cell_modulation_dimension 2 _space_group_crystal_system hexagonal _space_group_ssg_name 'P:P63/mmc:p6 1mm' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x2,x1-x2,x3,-x5,x4-x5 3 -x1+x2,-x1,x3,-x4+x5,-x4 4 -x1,-x2,x3+1/2,-x4,-x5 5 x2,-x1+x2,x3+1/2,x5,-x4+x5 6 x1-x2,x1,x3+1/2,x4-x5,x4 7 x2,x1,-x3,x4,x4-x5 8 x1-x2,-x2,-x3,-x5,-x4 9 -x1,-x1+x2,-x3,-x4+x5,x5 10 -x2,-x1,-x3+1/2,-x4,-x4+x5 11 -x1+x2,x2,-x3+1/2,x5,x4 12 x1,x1-x2,-x3+1/2,x4-x5,-x5 13 -x1,-x2,-x3,-x4,-x5 14 x2,-x1+x2,-x3,x5,-x4+x5 15 x1-x2,x1,-x3,x4-x5,x4 16 x1,x2,-x3+1/2,x4,x5 17 -x2,x1-x2,-x3+1/2,-x5,x4-x5 18 -x1+x2,-x1,-x3+1/2,-x4+x5,-x4 19 -x2,-x1,x3,-x4,-x4+x5 20 -x1+x2,x2,x3,x5,x4 21 x1,x1-x2,x3,x4-x5,-x5 22 x2,x1,x3+1/2,x4,x4-x5 23 x1-x2,-x2,x3+1/2,-x5,-x4 24 -x1,-x1+x2,x3+1/2,-x4+x5,x5 loop_ _diffrn_reflns_class_code _diffrn_reflns_class_description _diffrn_reflns_class_number _diffrn_reflns_class_av_R_eq Cls0 'Main reflections' 865 0.084 Cls1 'First order satellites' 540 0.146 Cls2 'Second order satellites' 21 ? loop_ _reflns_class_code _reflns_class_number_gt _reflns_class_R_factor_gt Cls0 54 0.086 Cls1 75 0.128 Cls2 21 0.449 loop_ _atom_site_label _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Cu 0.805 2 0.33333 0.66667 0.25 0.072(2) Uiso Sb 0.195 2 0.33333 0.66667 0.25 0.072(2) Uiso loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.430(1) 0.430(1) 0 2 -0.430(1) 0.860(2) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.430 0.430 0 2 -0.430 0.860 0 3 0.860 -0.430 0 4 0 1.290 0 5 1.290 0 0 6 -1.290 1.290 0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Cux1 Cu x 1 Cux2 Cu x 2 Cux3 Cu x 3 Cux4 Cu x 4 Cux5 Cu x 5 Cux6 Cu x 6 Cuy1 Cu y 1 Cuy2 Cu y 2 Cuy3 Cu y 3 Cuy4 Cu y 4 Cuy5 Cu y 5 Cuy6 Cu y 6 Sbx1 Sb x 1 Sbx2 Sb x 2 Sbx3 Sb x 3 Sbx4 Sb x 4 Sbx5 Sb x 5 Sbx6 Sb x 6 Sby1 Sb y 1 Sby2 Sb y 2 Sby3 Sb y 3 Sby4 Sb y 4 Sby5 Sb y 5 Sby6 Sb y 6 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Cux1 0.0036(9) 0.0062(5) Cux2 0 -0.0124(10) Cux3 0.0036(9) 0.0062(5) Cux4 -0.0023(1) -0.0030(1) Cux5 -0.0046(2) 0.0060(2) Cux6 0.0023(1) -0.0030(1) Cuy1 0.0036(9) -0.0062(3) Cuy2 0.0036(9) -0.0062(3) Cuy3 0 0.0124(10) Cuy4 -0.0046(1) -0.0060(2) Cuy5 -0.0023(1) 0.0030(1) Cuy6 -0.0023(1) 0.0030(1) Sbx1 0.0036(9) 0.0062(5) Sbx2 0 -0.0124(10) Sbx3 0.0036(9) 0.0062(5) Sbx4 -0.0023(1) -0.0030(1) Sbx5 -0.0046(2) 0.0060(2) Sbx6 0.0023(1) -0.0030(1) Sby1 0.0036(9) -0.0062(3) Sby2 0.0036(9) -0.0062(3) Sby3 0 0.0124(10) Sby4 -0.0046(1) -0.0060(2) Sby5 -0.0023(1) 0.0030(1) Sby6 -0.0023(1) 0.0030(1) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Cuo1 Cu 1 Cuo2 Cu 2 Cuo3 Cu 3 Cuo4 Cu 4 Cuo5 Cu 5 Cuo6 Cu 6 Sbo1 Sb 1 Sbo2 Sb 2 Sbo3 Sb 3 Sbo4 Sb 4 Sbo5 Sb 5 Sbo6 Sb 6 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Cuo1 0 0.115(6) Cuo2 0 0.115(6) Cuo3 0 0.115(6) Cuo4 0.013(2) -0.062(3) Cuo5 -0.013(2) -0.062(3) Cuo6 -0.013(2) -0.062(3) Sbo1 0 -0.115(6) Sbo2 0 -0.115(6) Sbo3 0 -0.115(6) Sbo4 -0.013(2) 0.062(3) Sbo5 0.013(2) 0.062(3) Sbo6 0.013(2) 0.062(3) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id CuU1 Cu Uiso 1 CuU2 Cu Uiso 2 CuU3 Cu Uiso 3 CuU4 Cu Uiso 4 CuU5 Cu Uiso 5 CuU6 Cu Uiso 6 SbU1 Sb Uiso 1 SbU2 Sb Uiso 2 SbU3 Sb Uiso 3 SbU4 Sb Uiso 4 SbU5 Sb Uiso 5 SbU6 Sb Uiso 6 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos CuU1 0 0.041(3) CuU2 0 0.041(3) CuU3 0 0.041(3) CuU4 -0.009(2) 0.038(2) CuU5 0.009(2) 0.038(2) CuU6 0.009(2) 0.038(2) SbU1 0 0.041(3) SbU2 0 0.041(3) SbU3 0 0.041(3) SbU4 -0.009(2) 0.038(2) SbU5 0.009(2) 0.038(2) SbU6 0.009(2) 0.038(2)