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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_mod1023715561 _journal_name_full 'Acta Crystallographica B' _journal_volume 39 _journal_year 1983 _journal_page_first 17 _journal_page_last 20 _journal_paper_doi https://doi.org/10.1107/S0108768183001962 _publ_contact_author_name 'Yamamoto, Akiji' _publ_contact_author_address ;National Institute for Research in Inorganic Materials Namiki Sakura-Mura Niihari-Gun Ibaraki 305 Japan ; _publ_contact_author_email ? _publ_author_name 'Yamamoto, A.' _publ_author_address ;National Institute for Research in Inorganic Materials Namiki Sakura-Mura Niihari-Gun Ibaraki 305 Japan ; _publ_section_title ;Application of Modulated Structure Analysis to Two-Dimensional Antiphase-Domain Structure of Au~(2+x)~Cd~(1-x)~ ; _exptl_crystal_type_of_structure mod _chemical_formula_sum 'Au0.67 Cd0.33' _chemical_name_common ? _chemical_name_mineral ? _cell_length_a 2.919(4) _cell_length_b 2.919(4) _cell_angle_gamma 60 _cell_length_c 4.808(7) _cell_angle_beta 90 _cell_angle_alpha 90 _cell_volume ? _cell_formula_units_Z ? _cell_modulation_dimension 2 _diffrn_ambient_temperature ? _diffrn_source x-ray _diffrn_reflns_satellite_order_max ? _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 _refine_ls_R_factor_all ? _refine_ls_wR_factor_all ? _reflns_number_gt 54 _refine_ls_R_factor_gt 0.065 _refine_special_details ; structure 7a Warning: Thermal parameters in beta form ; loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 23 0.049 Sat1 '1st-order satellites' 31 0.17 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 Au 0.67 ? 0.33 0.66 0.25 0.016(1) Uiso Cd 0.33 ? 0.33 0.66 0.25 0.016(1) Uiso loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.429 0.429 0 2 -0.429 0.858 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 0.429 0.429 0 2 0.429 -0.858 0 3 -0.858 0.429 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 Aux1 Au x 1 Aux2 Au x 2 Aux3 Au x 3 Auy1 Au y 1 Auy2 Au y 2 Auy3 Au y 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Aux1 -0.0025(11) -0.0005(8) Aux2 0 0.0010(16) Aux3 0.0025(11) -0.0005(8) Auy1 -0.0025(11) 0.0005(8) Auy2 0.0025(11) 0.0005(8) Auy3 0 -0.0010(16) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Auo1 Au 1 Auo2 Au 2 Auo3 Au 3 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Auo1 0 -0.22(4) Auo2 0 -0.22(4) Auo3 0 -0.22(4) 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 AuU1 Au Uiso 1 AuU2 Au Uiso 2 AuU3 Au Uiso 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos AuU1 0 0.0038(9) AuU2 0 0.0038(9) AuU3 0 0.0038(9)