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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_mod1008329837 loop_ _publ_author_name 'van Smaalen, Sander' 'Petricek, Vaclav' _publ_section_title 'Refinement of incommensurate structures against diffraction data from a twinned crystal' _journal_name_full 'Acta Crystallographica section A' _journal_volume 48 _journal_year 1992 _journal_page_first 610 _journal_page_last 618 _journal_paper_doi https://doi.org/10.1107/S0108767392001806 _publ_contact_author_name ? _publ_contact_author_email ? _exptl_crystal_type_of_structure comp _chemical_formula_sum '(HoS)1.23 Nb S2' _diffrn_ambient_temperature ? _diffrn_source x-ray _diffrn_reflns_satellite_order_max ? _cell_length_a 3.312(1) _cell_length_b 5.661(1) _cell_length_c 22.250(14) _cell_angle_alpha 90 _cell_angle_beta 93.01(3) _cell_angle_gamma 90 _cell_volume ? _cell_formula_units_Z ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.614 0 -0.203 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 ? 1 0 0 0 -1 0 -0.716 0 -1 _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 '1st subsystem: NbS2' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem: HoS' 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 _space_group_crystal_system monoclinic _space_group_ssg_name 'P:F2(\a O \g)-1' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4 4 -x1+1/2,x2+1/2,-x3,-x4 5 x1+1/2,x2,x3+1/2,x4 6 -x1+1/2,x2,-x3+1/2,-x4 7 x1,x2+1/2,x3+1/2,x4 8 -x1,x2+1/2,-x3+1/2,-x4 _reflns_number_gt 1250 _refine_ls_R_factor_gt 0.061 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt NbS '1st-subsystem reflections' 508 0.063 HoS '2nd-subsystem reflections' 668 0.056 Common 'Common reflections' 74 0.082 loop_ _atom_type_symbol Nb S Ho loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type Nb Nb 1 1 0 -0.0716(5) 0 Uani S1 S 1 1 0.0256(9) 0.2639(6) 0.07109(12) Uani Ho Ho 2 1 -0.0030(3) 0 0.17521(3) Uani S2 S 2 1 0.4993(13) 0.0081(17) 0.20114(14) Uani loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Nb 0.0042(5) -0.0018(4) 0.0038(5) 0 0.0000(2) 0 S1 -0.0086(69) 0.0011(11) 0.0046(18) 0.0032(13) -0.001(3) -0.0001(10) Ho 0.0227(4) 0.0124(5) 0.0092(4) 0.0084(7) -0.0007(5) -0.0001(6) S2 0.0171(24) 0.0121(16) 0.0030(11) 0.0005(33) -0.0065(20) -0.0006(27) 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 0.614 0 -0.203 2 1.228 0 -0.406 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 Nbx1 Nb x 1 Nby1 Nb y 1 Nbz1 Nb z 1 Nbx2 Nb x 2 Nby2 Nb y 2 Nbz2 Nb z 2 S1x1 S1 x 1 S1y1 S1 y 1 S1z1 S1 z 1 Hox1 Ho x 1 Hoy1 Ho y 1 Hoz1 Ho z 1 Hox2 Ho x 2 Hoy2 Ho y 2 Hoz2 Ho z 2 S2x1 S2 x 1 S2y1 S2 y 1 S2z1 S2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Nbx1 -0.001(5) 0 Nby1 0 -0.0061(8) Nbz1 -0.0001(5) 0 Nbx2 -0.0065(21) 0 Nby2 0 0.0005(8) Nbz2 0.0001(4) 0 S1x1 0.002(21) 0.051(9) S1y1 -0.0025(25) -0.0057(14) S1z1 0.0028(8) 0.0009(11) Hox1 -0.0035(13) 0.0003(12) Hoy1 -0.0088(6) -0.0201(6) Hoz1 -0.0006(2) -0.0013(2) Hox2 -0.0049(6) 0.0062(6) Hoy2 -0.0027(7) 0.0002(8) Hoz2 -0.0018(2) -0.0014(2) S2x1 0.009(6) 0.005(6) S2y1 0.0023(30) 0.009(3) S2z1 -0.0005(11) 0.0006(9)