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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 # # # ################################################################################ ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://158.227.21.14/incstrdb # # # # It has been generated from the structural data given through the web # # interface to this database. # # For comments and/or criticisms, please e-mail to cryst@wm.lc.ehu.es # # # ################################################################################ # Generated for u031985.lc.ehu.es on 27/07/2021 12:53:36 data_Bi-III loop_ _publ_author_name _publ_author_address 'McMahon, M. I.' ;SUPA School of Physics and Centre for Science at Extreme Conditions The University of Edinburgh Mayfield Road Edinburgh EH9 3JZ United Kingdom ; 'Degtyareva, O.' ;SUPA School of Physics and Centre for Science at Extreme Conditions The University of Edinburgh Mayfield Road Edinburgh EH9 3JZ United Kingdom ; 'Nelmes, R.J.' ;SUPA School of Physics and Centre for Science at Extreme Conditions The University of Edinburgh Mayfield Road Edinburgh EH9 3JZ United Kingdom ; 'van Smaalen, S.' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; 'Palatinus, L.' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; _publ_section_title ;Incommensurate modulations of Bi-III and Sb-II ; _journal_name_full 'Physical Review' _journal_volume 75 _journal_page_first 184114 _journal_page_last . _journal_year 2007 _journal_paper_doi https://doi.org/10.1103/PhysRevB.75.184114 _chemical_formula_sum 'Bi' _cell_length_a 8.5562(4) _cell_length_b 8.5562(4) _cell_length_c 4.1817(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 306.14(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 1.309(1) _exptl_crystal_type_of_structure comp _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 'Host subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 'Guest subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _cell_formula_units_Z ? _space_group_crystal_system tetragonal _space_group_ssg_name 'X4/mcm(00\g)000' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4 3 -x2,x1,x3,x4 4 x2,-x1,x3,x4 5 -x1,x2,-x3+1/2,-x4 6 x1,-x2,-x3+1/2,-x4 7 x2,x1,-x3+1/2,-x4 8 -x2,-x1,-x3+1/2,-x4 9 -x1,-x2,-x3,-x4 10 x1,x2,-x3,-x4 11 x2,-x1,-x3,-x4 12 -x2,x1,-x3,-x4 13 x1,-x2,x3+1/2,x4 14 -x1,x2,x3+1/2,x4 15 -x2,-x1,x3+1/2,x4 16 x2,x1,x3+1/2,x4 17 x1+1/2,x2+1/2,x3+1/2,x4+1/2 18 -x1+1/2,-x2+1/2,x3+1/2,x4+1/2 19 -x2+1/2,x1+1/2,x3+1/2,x4+1/2 20 x2+1/2,-x1+1/2,x3+1/2,x4+1/2 21 -x1+1/2,x2+1/2,-x3,-x4+1/2 22 x1+1/2,-x2+1/2,-x3,-x4+1/2 23 x2+1/2,x1+1/2,-x3,-x4+1/2 24 -x2+1/2,-x1+1/2,-x3,-x4+1/2 25 -x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 26 x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 27 x2+1/2,-x1+1/2,-x3+1/2,-x4+1/2 28 -x2+1/2,x1+1/2,-x3+1/2,-x4+1/2 29 x1+1/2,-x2+1/2,x3,x4+1/2 30 -x1+1/2,x2+1/2,x3,x4+1/2 31 -x2+1/2,-x1+1/2,x3,x4+1/2 32 x2+1/2,x1+1/2,x3,x4+1/2 _diffrn_detector CCD _diffrn_ambient_pressure 5.5e+6 _diffrn_measurement_method '\w scans' _diffrn_source synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.4815(1) _diffrn_reflns_satellite_order_max 2 loop_ _atom_type_symbol Bi _reflns_threshold_expression 'I>5\s(i)' _reflns_number_gt 380 _refine_ls_R_factor_gt 0.041 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main refleciotns' 238 0.064 Sat1 '1st-order satellites' 111 0.093 Sat2 '2nd-order satellires' 31 0.161 _refine_special_details ;Modulation functions are not parameterized as Fourier series. The electron density was optimized using Maximum Entropy Methods. The superspace symbol has been standardized with the program Jana2020. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_site_symmetry_multiplicity _atom_site_occupancy Bi1 Bi 1 0.1532(2) 0.6532(2) 0.25 8 1 Bi2 Bi 2 0 0 0 2 1