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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 contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2006 Version : 03/03/2009' _journal_date_recd_electronic 2009-07-29 _journal_date_accepted 2009-12-14 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2010 _journal_volume 66 _journal_issue 2 _journal_page_first 117 _journal_page_last 129 _journal_paper_doi https://doi.org/10.1107/S0108768109053713 _journal_paper_category FA _journal_coeditor_code SN5090 _publ_contact_author_name 'Michiue, Yuichi' _publ_contact_author_address ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; _publ_contact_author_email michiue.yuichi@nims.go.jp _publ_contact_author_fax '+81-29-860-4662' _publ_contact_author_phone '+81-29-860-4314' _publ_section_title ;Superspace description of the homologous series Ga~2~O~3~(ZnO)~m~ ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Michiue, Yuichi' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Kimizuka, Noboru' . ;Department of Chemical Enginnering and Materials Sciences Yuan Ze University 135 Yuantung Road Neili Chungli Taoyuan 32003 Taiwan ; data_m_6 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ga0.25 O1.25 Zn0.75' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 84.5 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_ssg_name 'Cmmm(00\g)0s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,x3,x4 3 x1,-x2,x3,x4+1/2 4 -x1,-x2,x3,x4+1/2 5 -x1,-x2,-x3,-x4 6 x1,-x2,-x3,-x4 7 -x1,x2,-x3,-x4+1/2 8 x1,x2,-x3,-x4+1/2 9 x1+1/2,x2+1/2,x3,x4 10 -x1+1/2,x2+1/2,x3,x4 11 x1+1/2,-x2+1/2,x3,x4+1/2 12 -x1+1/2,-x2+1/2,x3,x4+1/2 13 -x1+1/2,-x2+1/2,-x3,-x4 14 x1+1/2,-x2+1/2,-x3,-x4 15 -x1+1/2,x2+1/2,-x3,-x4+1/2 16 x1+1/2,x2+1/2,-x3,-x4+1/2 _cell_length_a 3.2465(9) _cell_length_b 19.640(5) _cell_length_c 3.0979(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 197.53(9) _cell_formula_units_Z 8 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 15.7 _cell_measurement_temperature 298 _cell_modulation_dimension 1 _cell_subsystems_number 2 _jana_cell_commen_t_section_1 0 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 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 1.12500 _exptl_crystal_type_of_structure comp _exptl_crystal_description 'irregular' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 5.68 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 314 _exptl_absorpt_coefficient_mu 24.6 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details 'Absorption correction given as psi-scan' _exptl_absorpt_correction_T_min 0.18 _exptl_absorpt_correction_T_max 0.61 _exptl_special_details ? _diffrn_ambient_temperature 298 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'Rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC-7R' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7287 _diffrn_reflns_av_R_equivalents 0.1223 _diffrn_reflns_av_unetI/netI 0.1343 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 45.02 _diffrn_reflns_theta_full 24.96 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.97 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 6 _diffrn_reflns_limit_index_m_1_min -6 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.0 _reflns_number_total 3699 _reflns_number_gt 1349 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.1801 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_gt 0.0683 _refine_ls_wR_factor_ref 0.0988 _refine_ls_goodness_of_fit_ref 1.03 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3699 _refine_ls_number_parameters 115 _refine_ls_number_restraints 0 _refine_ls_number_constraints 4 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0001I^2^)' _refine_ls_shift/su_max 0.0169 _refine_ls_shift/su_mean 0.0016 _refine_diff_density_max 2.29 _refine_diff_density_min -2.27 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 404(14) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 0.0407 0.0886 Sat1 '1st-order satellites' 0.0448 0.1022 Sat2 '2nd-order satellites' 0.0415 0.0959 Sat3 '3rd-order satellites' 0.0468 0.1155 Sat4 '4th-order satellites' 0.0502 0.1115 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga 0.231 1.608 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.284 1.430 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn M1 1 0 0.38426(4) 0 0.01344(16) Uani d . 0.75 . . Ga M1g 1 0 0.38426(4) 0 0.01344(16) Uani d . 0.25 . . Zn M1a 1 0 -0.10985(19) 0.049(5) 0.034(2) Uani d . 0.1769(16) . . Ga M1ag 1 0 -0.10985(19) 0.049(5) 0.034(2) Uani d . 0.0590(5) . . Zn M1b 1 0.5 -0.13516(11) 0 0.0113(6) Uani d . 0.396(3) . . Ga M1bg 1 0.5 -0.13516(11) 0 0.0113(6) Uani d . 0.1320(11) . . Zn M1c 1 0 0.87414(6) 0 0.0089(3) Uani d . 0.75 . . Ga M1cg 1 0 0.87414(6) 0 0.0089(3) Uani d . 0.25 . . Zn M2 1 0 0.88428(2) 0.5 0.01097(10) Uani d . 0.75 . . Ga M2g 1 0 0.88428(2) 0.5 0.01097(10) Uani d . 0.25 . . O O1 2 0 0.63435(13) 0.25 0.0155(6) Uani d . 1 . . O O2 2 0 0.13556(14) 0.75 0.0254(9) Uani d . 1 . . 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 _atom_site_aniso_type_symbol M1 0.0106(3) 0.0081(2) 0.0216(3) 0 0 0 Zn M1g 0.0106(3) 0.0081(2) 0.0216(3) 0 0 0 Ga M1a 0.068(3) 0.0092(13) 0.024(7) 0 0 -0.004(2) Zn M1ag 0.068(3) 0.0092(13) 0.024(7) 0 0 -0.004(2) Ga M1b 0.0178(12) 0.0078(9) 0.0083(9) 0 0 0 Zn M1bg 0.0178(12) 0.0078(9) 0.0083(9) 0 0 0 Ga M1c 0.0084(5) 0.0076(5) 0.0107(5) 0 0 0 Zn M1cg 0.0084(5) 0.0076(5) 0.0107(5) 0 0 0 Ga M2 0.00950(19) 0.00838(16) 0.01504(19) 0 0 0 Zn M2g 0.00950(19) 0.00838(16) 0.01504(19) 0 0 0 Ga O1 0.0143(9) 0.0115(11) 0.0207(12) 0 0 0 O O2 0.0312(17) 0.0163(13) 0.0287(16) 0 0 0 O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 1.12500 2 0.00000 2.25000 3 0.00000 3.37500 4 0.00000 4.50000 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 M1x1 M1 x 1 M1y1 M1 y 1 M1z1 M1 z 1 M1x2 M1 x 2 M1y2 M1 y 2 M1z2 M1 z 2 M1x3 M1 x 3 M1y3 M1 y 3 M1z3 M1 z 3 M1gx1 M1g x 1 M1gy1 M1g y 1 M1gz1 M1g z 1 M1gx2 M1g x 2 M1gy2 M1g y 2 M1gz2 M1g z 2 M1gx3 M1g x 3 M1gy3 M1g y 3 M1gz3 M1g z 3 M2x1 M2 x 1 M2y1 M2 y 1 M2z1 M2 z 1 M2x2 M2 x 2 M2y2 M2 y 2 M2z2 M2 z 2 M2x3 M2 x 3 M2y3 M2 y 3 M2z3 M2 z 3 M2x4 M2 x 4 M2y4 M2 y 4 M2z4 M2 z 4 M2gx1 M2g x 1 M2gy1 M2g y 1 M2gz1 M2g z 1 M2gx2 M2g x 2 M2gy2 M2g y 2 M2gz2 M2g z 2 M2gx3 M2g x 3 M2gy3 M2g y 3 M2gz3 M2g z 3 M2gx4 M2g x 4 M2gy4 M2g y 4 M2gz4 M2g z 4 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 O2x4 O2 x 4 O2y4 O2 y 4 O2z4 O2 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1x1 0 0 M1y1 0 -0.00109(4) M1z1 0.0464(2) 0 M1x2 0 0 M1y2 0.00297(5) 0 M1z2 0 -0.0243(3) M1x3 0 0 M1y3 0 0 M1z3 -0.0097(2) 0 M1gx1 0 0 M1gy1 0 -0.00109(4) M1gz1 0.0464(2) 0 M1gx2 0 0 M1gy2 0.00297(5) 0 M1gz2 0 -0.0243(3) M1gx3 0 0 M1gy3 0 0 M1gz3 -0.0097(2) 0 M2x1 0 0 M2y1 0 0.00341(3) M2z1 -0.0594(2) 0 M2x2 0 0 M2y2 0.00027(3) 0 M2z2 0 -0.0247(2) M2x3 0 0 M2y3 0 -0.00184(3) M2z3 -0.0113(2) 0 M2x4 0 0 M2y4 0 0 M2z4 0 0.01022(15) M2gx1 0 0 M2gy1 0 0.00341(3) M2gz1 -0.0594(2) 0 M2gx2 0 0 M2gy2 0.00027(3) 0 M2gz2 0 -0.0247(2) M2gx3 0 0 M2gy3 0 -0.00184(3) M2gz3 -0.0113(2) 0 M2gx4 0 0 M2gy4 0 0 M2gz4 0 0.01022(15) O1x1 0 0 O1y1 0.01080(17) 0 O1z1 0 0.0523(16) O1x2 0 0 O1y2 -0.00131(18) 0 O1z2 0 -0.0468(14) O1x3 0 0 O1y3 -0.00626(17) 0 O1z3 0 0.0416(15) O1x4 0 0 O1y4 -0.00121(18) 0 O1z4 0 0.0167(14) O2x1 0 0 O2y1 -0.0122(2) 0 O2z1 0 -0.0407(19) O2x2 0 0 O2y2 0.00057(19) 0 O2z2 0 -0.0623(15) O2x3 0 0 O2y3 0.00424(18) 0 O2z3 0 -0.0284(18) O2x4 0 0 O2y4 0.00182(19) 0 O2z4 0 -0.0205(16) 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 M1U111 M1 U11 1 M1U221 M1 U22 1 M1U331 M1 U33 1 M1U121 M1 U12 1 M1U131 M1 U13 1 M1U231 M1 U23 1 M1U112 M1 U11 2 M1U222 M1 U22 2 M1U332 M1 U33 2 M1U122 M1 U12 2 M1U132 M1 U13 2 M1U232 M1 U23 2 M1U113 M1 U11 3 M1U223 M1 U22 3 M1U333 M1 U33 3 M1U123 M1 U12 3 M1U133 M1 U13 3 M1U233 M1 U23 3 M1gU111 M1g U11 1 M1gU221 M1g U22 1 M1gU331 M1g U33 1 M1gU121 M1g U12 1 M1gU131 M1g U13 1 M1gU231 M1g U23 1 M1gU112 M1g U11 2 M1gU222 M1g U22 2 M1gU332 M1g U33 2 M1gU122 M1g U12 2 M1gU132 M1g U13 2 M1gU232 M1g U23 2 M1gU113 M1g U11 3 M1gU223 M1g U22 3 M1gU333 M1g U33 3 M1gU123 M1g U12 3 M1gU133 M1g U13 3 M1gU233 M1g U23 3 M2U111 M2 U11 1 M2U221 M2 U22 1 M2U331 M2 U33 1 M2U121 M2 U12 1 M2U131 M2 U13 1 M2U231 M2 U23 1 M2U112 M2 U11 2 M2U222 M2 U22 2 M2U332 M2 U33 2 M2U122 M2 U12 2 M2U132 M2 U13 2 M2U232 M2 U23 2 M2U113 M2 U11 3 M2U223 M2 U22 3 M2U333 M2 U33 3 M2U123 M2 U12 3 M2U133 M2 U13 3 M2U233 M2 U23 3 M2U114 M2 U11 4 M2U224 M2 U22 4 M2U334 M2 U33 4 M2U124 M2 U12 4 M2U134 M2 U13 4 M2U234 M2 U23 4 M2gU111 M2g U11 1 M2gU221 M2g U22 1 M2gU331 M2g U33 1 M2gU121 M2g U12 1 M2gU131 M2g U13 1 M2gU231 M2g U23 1 M2gU112 M2g U11 2 M2gU222 M2g U22 2 M2gU332 M2g U33 2 M2gU122 M2g U12 2 M2gU132 M2g U13 2 M2gU232 M2g U23 2 M2gU113 M2g U11 3 M2gU223 M2g U22 3 M2gU333 M2g U33 3 M2gU123 M2g U12 3 M2gU133 M2g U13 3 M2gU233 M2g U23 3 M2gU114 M2g U11 4 M2gU224 M2g U22 4 M2gU334 M2g U33 4 M2gU124 M2g U12 4 M2gU134 M2g U13 4 M2gU234 M2g U23 4 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O1U113 O1 U11 3 O1U223 O1 U22 3 O1U333 O1 U33 3 O1U123 O1 U12 3 O1U133 O1 U13 3 O1U233 O1 U23 3 O1U114 O1 U11 4 O1U224 O1 U22 4 O1U334 O1 U33 4 O1U124 O1 U12 4 O1U134 O1 U13 4 O1U234 O1 U23 4 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O2U112 O2 U11 2 O2U222 O2 U22 2 O2U332 O2 U33 2 O2U122 O2 U12 2 O2U132 O2 U13 2 O2U232 O2 U23 2 O2U113 O2 U11 3 O2U223 O2 U22 3 O2U333 O2 U33 3 O2U123 O2 U12 3 O2U133 O2 U13 3 O2U233 O2 U23 3 O2U114 O2 U11 4 O2U224 O2 U22 4 O2U334 O2 U33 4 O2U124 O2 U12 4 O2U134 O2 U13 4 O2U234 O2 U23 4 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1U111 0 0.0015(3) M1U221 0 -0.0002(3) M1U331 0 0.0105(5) M1U121 0 0 M1U131 0 0 M1U231 -0.0058(2) 0 M1U112 -0.0031(4) 0 M1U222 -0.0008(4) 0 M1U332 -0.0063(5) 0 M1U122 0 0 M1U132 0 0 M1U232 0 -0.0006(2) M1U113 0 0 M1U223 0 0 M1U333 0 0 M1U123 0 0 M1U133 0 0 M1U233 0.0018(2) 0 M1gU111 0 0.0015(3) M1gU221 0 -0.0002(3) M1gU331 0 0.0105(5) M1gU121 0 0 M1gU131 0 0 M1gU231 -0.0058(2) 0 M1gU112 -0.0031(4) 0 M1gU222 -0.0008(4) 0 M1gU332 -0.0063(5) 0 M1gU122 0 0 M1gU132 0 0 M1gU232 0 -0.0006(2) M1gU113 0 0 M1gU223 0 0 M1gU333 0 0 M1gU123 0 0 M1gU133 0 0 M1gU233 0.0018(2) 0 M2U111 0 0.0012(2) M2U221 0 -0.0004(2) M2U331 0 -0.0032(3) M2U121 0 0 M2U131 0 0 M2U231 0.0050(2) 0 M2U112 -0.0008(3) 0 M2U222 -0.0005(2) 0 M2U332 0.0027(2) 0 M2U122 0 0 M2U132 0 0 M2U232 0 -0.0013(2) M2U113 0 -0.0012(2) M2U223 0 0.0002(2) M2U333 0 -0.0027(3) M2U123 0 0 M2U133 0 0 M2U233 -0.0002(2) 0 M2U114 0 0 M2U224 0 0 M2U334 0 0 M2U124 0 0 M2U134 0 0 M2U234 0 0.00049(15) M2gU111 0 0.0012(2) M2gU221 0 -0.0004(2) M2gU331 0 -0.0032(3) M2gU121 0 0 M2gU131 0 0 M2gU231 0.0050(2) 0 M2gU112 -0.0008(3) 0 M2gU222 -0.0005(2) 0 M2gU332 0.0027(2) 0 M2gU122 0 0 M2gU132 0 0 M2gU232 0 -0.0013(2) M2gU113 0 -0.0012(2) M2gU223 0 0.0002(2) M2gU333 0 -0.0027(3) M2gU123 0 0 M2gU133 0 0 M2gU233 -0.0002(2) 0 M2gU114 0 0 M2gU224 0 0 M2gU334 0 0 M2gU124 0 0 M2gU134 0 0 M2gU234 0 0.00049(15) O1U111 0.0043(17) 0 O1U221 0.0013(14) 0 O1U331 0.0021(18) 0 O1U121 0 0 O1U131 0 0 O1U231 0 -0.0078(15) O1U112 0.0007(13) 0 O1U222 0.0002(14) 0 O1U332 -0.0116(19) 0 O1U122 0 0 O1U132 0 0 O1U232 0 -0.0002(12) O1U113 0.0045(17) 0 O1U223 0.0031(14) 0 O1U333 -0.0010(19) 0 O1U123 0 0 O1U133 0 0 O1U233 0 0.0036(13) O1U114 0.0016(15) 0 O1U224 0.0016(14) 0 O1U334 0.0070(16) 0 O1U124 0 0 O1U134 0 0 O1U234 0 0.0044(13) O2U111 -0.038(3) 0 O2U221 0.0009(15) 0 O2U331 -0.007(2) 0 O2U121 0 0 O2U131 0 0 O2U231 0 0.0164(19) O2U112 0.030(3) 0 O2U222 -0.0066(18) 0 O2U332 -0.015(3) 0 O2U122 0 0 O2U132 0 0 O2U232 0 -0.0027(15) O2U113 -0.021(2) 0 O2U223 0.0003(15) 0 O2U333 -0.008(2) 0 O2U123 0 0 O2U133 0 0 O2U233 0 -0.0092(18) O2U114 0.0079(16) 0 O2U224 0.0023(16) 0 O2U334 0.011(2) 0 O2U124 0 0 O2U134 0 0 O2U234 0 -0.0023(17) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w M1 0 0.375 0 0 0.375 M1g 0 0.375 0 0 0.375 M2 0 0.5 0 0.5 0.5 M2g 0 0.5 0 0.5 0.5 O1 0 0.5625 0 0.75 0.5 O2 0 0.5625 0 0.25 0.5 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w M1a 0.805(6) 0.125 M1ag 0.8042 0.125 M1b 0.75 0.125 M1bg 0.75 0.125 M1c 0.25 0.125 M1cg 0.25 0.125 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av M1 O1 . 1_554 no 11.748(7) 2.135(10) 44.91(6) data_m_9 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ga0.1818 O1.0909 Zn0.8181' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 83.6 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_ssg_name 'Cmcm(00\g)000' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,x4 3 -x1,x2,-x3+1/2,-x4 4 x1,-x2,-x3,-x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3+1/2,-x4 7 x1,-x2,x3+1/2,x4 8 -x1,x2,x3,x4 9 x1+1/2,x2+1/2,x3,x4 10 -x1+1/2,-x2+1/2,x3+1/2,x4 11 -x1+1/2,x2+1/2,-x3+1/2,-x4 12 x1+1/2,-x2+1/2,-x3,-x4 13 -x1+1/2,-x2+1/2,-x3,-x4 14 x1+1/2,x2+1/2,-x3+1/2,-x4 15 x1+1/2,-x2+1/2,x3+1/2,x4 16 -x1+1/2,x2+1/2,x3,x4 _cell_length_a 3.2494(14) _cell_length_b 19.722(6) _cell_length_c 3.0513(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 195.54(12) _cell_formula_units_Z 8 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.0 _cell_measurement_theta_max 16.8 _cell_measurement_temperature 298 _cell_modulation_dimension 1 _cell_subsystems_number 2 _jana_cell_commen_t_section_1 0.022727 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 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 1.09091 _exptl_crystal_type_of_structure comp _exptl_crystal_description 'plate' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.024 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 5.68 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 311 _exptl_absorpt_coefficient_mu 24.7 _exptl_absorpt_correction_type 'analytical' _exptl_absorpt_process_details 'Tompa Analytical' _exptl_absorpt_correction_T_min 0.034 _exptl_absorpt_correction_T_max 0.417 _exptl_special_details ? _diffrn_ambient_temperature 298 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'Rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_device 'Rigaku AFC-7R' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 3662 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_av_unetI/netI 0.0475 _diffrn_reflns_theta_min 2.75 _diffrn_reflns_theta_max 30.09 _diffrn_reflns_theta_full 18.36 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 7 _diffrn_reflns_limit_index_m_1_min -7 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.0 _reflns_number_total 1862 _reflns_number_gt 993 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0827 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_gt 0.0598 _refine_ls_wR_factor_ref 0.0677 _refine_ls_goodness_of_fit_ref 1.35 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1862 _refine_ls_number_parameters 149 _refine_ls_number_restraints 0 _refine_ls_number_constraints 5 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0001I^2^)' _refine_ls_shift/su_max 0.0165 _refine_ls_shift/su_mean 0.0015 _refine_diff_density_max 1.60 _refine_diff_density_min -1.21 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 59E1(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 0.0348 0.0750 Sat1 '1st-order satellites' 0.0366 0.0768 Sat2 '2nd-order satellites' 0.0304 0.0628 Sat3 '3rd-order satellites' 0.0366 0.0728 Sat4 '4th-order satellites' 0.0329 0.0678 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga 0.231 1.608 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Zn 0.284 1.430 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn M1 1 0 0.63438(3) 0.25 0.01132(14) Uani d . 0.8181 . . Ga M1g 1 0 0.63438(3) 0.25 0.01132(14) Uani d . 0.1919 . . Zn M1a 1 0 -0.04159(19) 0.25 0.0422(12) Uani d . 0.456(4) . . Ga M1ag 1 0 -0.04159(19) 0.25 0.0422(12) Uani d . 0.1013(8) . . Zn M1b 1 0.5 -0.06856(18) 0.25 0.0154(9) Uani d . 0.362(4) . . Ga M1bg 1 0.5 -0.06856(18) 0.25 0.0154(9) Uani d . 0.0805(8) . . Zn M2 1 0 0.13443(2) 0.75 0.01253(12) Uani d . 0.8181 . . Ga M2g 1 0 0.13443(2) 0.75 0.01253(12) Uani d . 0.1919 . . O O1 2 0 0.38420(13) 0 0.0173(7) Uani d . 1 . . O O2 2 0 0.88545(15) 0.5 0.0217(8) Uani d . 1 . . 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 _atom_site_aniso_type_symbol M1 0.00793(18) 0.0099(3) 0.0161(2) 0 0 0 Zn M1g 0.00793(18) 0.0099(3) 0.0161(2) 0 0 0 Ga M1a 0.076(3) 0.0118(17) 0.0391(19) 0 0 0 Zn M1ag 0.076(3) 0.0118(17) 0.0391(19) 0 0 0 Ga M1b 0.0270(16) 0.0081(16) 0.0113(14) 0 0 0 Zn M1bg 0.0270(16) 0.0081(16) 0.0113(14) 0 0 0 Ga M2 0.00863(16) 0.0098(3) 0.0192(2) 0 0 0 Zn M2g 0.00863(16) 0.0098(3) 0.0192(2) 0 0 0 Ga O1 0.0109(10) 0.0158(14) 0.0251(13) 0 0 0 O O2 0.0241(14) 0.0134(13) 0.0276(14) 0 0 0 O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 1.09091 2 0.00000 2.18182 3 0.00000 3.27273 4 0.00000 4.36364 5 0.00000 5.45455 6 0.00000 6.54545 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 M1x1 M1 x 1 M1y1 M1 y 1 M1z1 M1 z 1 M1x2 M1 x 2 M1y2 M1 y 2 M1z2 M1 z 2 M1x3 M1 x 3 M1y3 M1 y 3 M1z3 M1 z 3 M1x4 M1 x 4 M1y4 M1 y 4 M1z4 M1 z 4 M1x5 M1 x 5 M1y5 M1 y 5 M1z5 M1 z 5 M1gx1 M1g x 1 M1gy1 M1g y 1 M1gz1 M1g z 1 M1gx2 M1g x 2 M1gy2 M1g y 2 M1gz2 M1g z 2 M1gx3 M1g x 3 M1gy3 M1g y 3 M1gz3 M1g z 3 M1gx4 M1g x 4 M1gy4 M1g y 4 M1gz4 M1g z 4 M1gx5 M1g x 5 M1gy5 M1g y 5 M1gz5 M1g z 5 M2x1 M2 x 1 M2y1 M2 y 1 M2z1 M2 z 1 M2x2 M2 x 2 M2y2 M2 y 2 M2z2 M2 z 2 M2x3 M2 x 3 M2y3 M2 y 3 M2z3 M2 z 3 M2x4 M2 x 4 M2y4 M2 y 4 M2z4 M2 z 4 M2x5 M2 x 5 M2y5 M2 y 5 M2z5 M2 z 5 M2gx1 M2g x 1 M2gy1 M2g y 1 M2gz1 M2g z 1 M2gx2 M2g x 2 M2gy2 M2g y 2 M2gz2 M2g z 2 M2gx3 M2g x 3 M2gy3 M2g y 3 M2gz3 M2g z 3 M2gx4 M2g x 4 M2gy4 M2g y 4 M2gz4 M2g z 4 M2gx5 M2g x 5 M2gy5 M2g y 5 M2gz5 M2g z 5 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 O1x5 O1 x 5 O1y5 O1 y 5 O1z5 O1 z 5 O1x6 O1 x 6 O1y6 O1 y 6 O1z6 O1 z 6 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 O2x4 O2 x 4 O2y4 O2 y 4 O2z4 O2 z 4 O2x5 O2 x 5 O2y5 O2 y 5 O2z5 O2 z 5 O2x6 O2 x 6 O2y6 O2 y 6 O2z6 O2 z 6 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1x1 0 0 M1y1 0.00576(4) 0 M1z1 0 0.0509(2) M1x2 0 0 M1y2 -0.00146(4) 0 M1z2 0 0.02017(18) M1x3 0 0 M1y3 0.00219(4) 0 M1z3 0 0.0158(2) M1x4 0 0 M1y4 -0.00062(5) 0 M1z4 0 0.02014(18) M1x5 0 0 M1y5 0 0 M1z5 0 -0.01453(18) M1gx1 0 0 M1gy1 0.00576(4) 0 M1gz1 0 0.0509(2) M1gx2 0 0 M1gy2 -0.00146(4) 0 M1gz2 0 0.02017(18) M1gx3 0 0 M1gy3 0.00219(4) 0 M1gz3 0 0.0158(2) M1gx4 0 0 M1gy4 -0.00062(5) 0 M1gz4 0 0.02014(18) M1gx5 0 0 M1gy5 0 0 M1gz5 0 -0.01453(18) M2x1 0 0 M2y1 -0.00641(3) 0 M2z1 0 -0.0522(2) M2x2 0 0 M2y2 -0.00133(3) 0 M2z2 0 0.03131(18) M2x3 0 0 M2y3 -0.00498(3) 0 M2z3 0 -0.0169(2) M2x4 0 0 M2y4 -0.00106(4) 0 M2z4 0 0.00403(17) M2x5 0 0 M2y5 -0.00072(4) 0 M2z5 0 -0.0006(2) M2gx1 0 0 M2gy1 -0.00641(3) 0 M2gz1 0 -0.0522(2) M2gx2 0 0 M2gy2 -0.00133(3) 0 M2gz2 0 0.03131(18) M2gx3 0 0 M2gy3 -0.00498(3) 0 M2gz3 0 -0.0169(2) M2gx4 0 0 M2gy4 -0.00106(4) 0 M2gz4 0 0.00403(17) M2gx5 0 0 M2gy5 -0.00072(4) 0 M2gz5 0 -0.0006(2) O1x1 0 0 O1y1 0 -0.00868(19) O1z1 0.0582(14) 0 O1x2 0 0 O1y2 0.00021(19) 0 O1z2 0 0.0562(13) O1x3 0 0 O1y3 0 -0.00812(18) O1z3 -0.0243(13) 0 O1x4 0 0 O1y4 -0.00071(18) 0 O1z4 0 0.0146(12) O1x5 0 0 O1y5 0 0.00187(19) O1z5 0.0282(14) 0 O1x6 0 0 O1y6 0.00000(14) 0 O1z6 0 0 O2x1 0 0 O2y1 0 0.0108(2) O2z1 -0.0443(14) 0 O2x2 0 0 O2y2 -0.0001(2) 0 O2z2 0 0.0628(14) O2x3 0 0 O2y3 0 0.00675(19) O2z3 0.0165(14) 0 O2x4 0 0 O2y4 -0.00002(19) 0 O2z4 0 0.0098(13) O2x5 0 0 O2y5 0 0.00051(19) O2z5 -0.0080(13) 0 O2x6 0 0 O2y6 0 0 O2z6 0 0.0084(8) 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 M1U111 M1 U11 1 M1U221 M1 U22 1 M1U331 M1 U33 1 M1U121 M1 U12 1 M1U131 M1 U13 1 M1U231 M1 U23 1 M1U112 M1 U11 2 M1U222 M1 U22 2 M1U332 M1 U33 2 M1U122 M1 U12 2 M1U132 M1 U13 2 M1U232 M1 U23 2 M1U113 M1 U11 3 M1U223 M1 U22 3 M1U333 M1 U33 3 M1U123 M1 U12 3 M1U133 M1 U13 3 M1U233 M1 U23 3 M1U114 M1 U11 4 M1U224 M1 U22 4 M1U334 M1 U33 4 M1U124 M1 U12 4 M1U134 M1 U13 4 M1U234 M1 U23 4 M1U115 M1 U11 5 M1U225 M1 U22 5 M1U335 M1 U33 5 M1U125 M1 U12 5 M1U135 M1 U13 5 M1U235 M1 U23 5 M1gU111 M1g U11 1 M1gU221 M1g U22 1 M1gU331 M1g U33 1 M1gU121 M1g U12 1 M1gU131 M1g U13 1 M1gU231 M1g U23 1 M1gU112 M1g U11 2 M1gU222 M1g U22 2 M1gU332 M1g U33 2 M1gU122 M1g U12 2 M1gU132 M1g U13 2 M1gU232 M1g U23 2 M1gU113 M1g U11 3 M1gU223 M1g U22 3 M1gU333 M1g U33 3 M1gU123 M1g U12 3 M1gU133 M1g U13 3 M1gU233 M1g U23 3 M1gU114 M1g U11 4 M1gU224 M1g U22 4 M1gU334 M1g U33 4 M1gU124 M1g U12 4 M1gU134 M1g U13 4 M1gU234 M1g U23 4 M1gU115 M1g U11 5 M1gU225 M1g U22 5 M1gU335 M1g U33 5 M1gU125 M1g U12 5 M1gU135 M1g U13 5 M1gU235 M1g U23 5 M2U111 M2 U11 1 M2U221 M2 U22 1 M2U331 M2 U33 1 M2U121 M2 U12 1 M2U131 M2 U13 1 M2U231 M2 U23 1 M2U112 M2 U11 2 M2U222 M2 U22 2 M2U332 M2 U33 2 M2U122 M2 U12 2 M2U132 M2 U13 2 M2U232 M2 U23 2 M2U113 M2 U11 3 M2U223 M2 U22 3 M2U333 M2 U33 3 M2U123 M2 U12 3 M2U133 M2 U13 3 M2U233 M2 U23 3 M2U114 M2 U11 4 M2U224 M2 U22 4 M2U334 M2 U33 4 M2U124 M2 U12 4 M2U134 M2 U13 4 M2U234 M2 U23 4 M2U115 M2 U11 5 M2U225 M2 U22 5 M2U335 M2 U33 5 M2U125 M2 U12 5 M2U135 M2 U13 5 M2U235 M2 U23 5 M2gU111 M2g U11 1 M2gU221 M2g U22 1 M2gU331 M2g U33 1 M2gU121 M2g U12 1 M2gU131 M2g U13 1 M2gU231 M2g U23 1 M2gU112 M2g U11 2 M2gU222 M2g U22 2 M2gU332 M2g U33 2 M2gU122 M2g U12 2 M2gU132 M2g U13 2 M2gU232 M2g U23 2 M2gU113 M2g U11 3 M2gU223 M2g U22 3 M2gU333 M2g U33 3 M2gU123 M2g U12 3 M2gU133 M2g U13 3 M2gU233 M2g U23 3 M2gU114 M2g U11 4 M2gU224 M2g U22 4 M2gU334 M2g U33 4 M2gU124 M2g U12 4 M2gU134 M2g U13 4 M2gU234 M2g U23 4 M2gU115 M2g U11 5 M2gU225 M2g U22 5 M2gU335 M2g U33 5 M2gU125 M2g U12 5 M2gU135 M2g U13 5 M2gU235 M2g U23 5 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O1U113 O1 U11 3 O1U223 O1 U22 3 O1U333 O1 U33 3 O1U123 O1 U12 3 O1U133 O1 U13 3 O1U233 O1 U23 3 O1U114 O1 U11 4 O1U224 O1 U22 4 O1U334 O1 U33 4 O1U124 O1 U12 4 O1U134 O1 U13 4 O1U234 O1 U23 4 O1U115 O1 U11 5 O1U225 O1 U22 5 O1U335 O1 U33 5 O1U125 O1 U12 5 O1U135 O1 U13 5 O1U235 O1 U23 5 O1U116 O1 U11 6 O1U226 O1 U22 6 O1U336 O1 U33 6 O1U126 O1 U12 6 O1U136 O1 U13 6 O1U236 O1 U23 6 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O2U112 O2 U11 2 O2U222 O2 U22 2 O2U332 O2 U33 2 O2U122 O2 U12 2 O2U132 O2 U13 2 O2U232 O2 U23 2 O2U113 O2 U11 3 O2U223 O2 U22 3 O2U333 O2 U33 3 O2U123 O2 U12 3 O2U133 O2 U13 3 O2U233 O2 U23 3 O2U114 O2 U11 4 O2U224 O2 U22 4 O2U334 O2 U33 4 O2U124 O2 U12 4 O2U134 O2 U13 4 O2U234 O2 U23 4 O2U115 O2 U11 5 O2U225 O2 U22 5 O2U335 O2 U33 5 O2U125 O2 U12 5 O2U135 O2 U13 5 O2U235 O2 U23 5 O2U116 O2 U11 6 O2U226 O2 U22 6 O2U336 O2 U33 6 O2U126 O2 U12 6 O2U136 O2 U13 6 O2U236 O2 U23 6 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1U111 0.0000(3) 0 M1U221 -0.0001(5) 0 M1U331 -0.0014(3) 0 M1U121 0 0 M1U131 0 0 M1U231 0 -0.0043(2) M1U112 0.0009(3) 0 M1U222 0.0001(4) 0 M1U332 -0.0042(4) 0 M1U122 0 0 M1U132 0 0 M1U232 0 0.0002(2) M1U113 0.0002(3) 0 M1U223 0.0002(4) 0 M1U333 -0.0034(3) 0 M1U123 0 0 M1U133 0 0 M1U233 0 -0.0006(2) M1U114 -0.0002(3) 0 M1U224 -0.0002(5) 0 M1U334 -0.0029(4) 0 M1U124 0 0 M1U134 0 0 M1U234 0 0.0007(2) M1U115 0 0 M1U225 0 0 M1U335 0 0 M1U125 0 0 M1U135 0 0 M1U235 0 0.0001(2) M1gU111 0.0000(3) 0 M1gU221 -0.0001(5) 0 M1gU331 -0.0014(3) 0 M1gU121 0 0 M1gU131 0 0 M1gU231 0 -0.0043(2) M1gU112 0.0009(3) 0 M1gU222 0.0001(4) 0 M1gU332 -0.0042(4) 0 M1gU122 0 0 M1gU132 0 0 M1gU232 0 0.0002(2) M1gU113 0.0002(3) 0 M1gU223 0.0002(4) 0 M1gU333 -0.0034(3) 0 M1gU123 0 0 M1gU133 0 0 M1gU233 0 -0.0006(2) M1gU114 -0.0002(3) 0 M1gU224 -0.0002(5) 0 M1gU334 -0.0029(4) 0 M1gU124 0 0 M1gU134 0 0 M1gU234 0 0.0007(2) M1gU115 0 0 M1gU225 0 0 M1gU335 0 0 M1gU125 0 0 M1gU135 0 0 M1gU235 0 0.0001(2) M2U111 0.0005(2) 0 M2U221 -0.0006(3) 0 M2U331 0.0028(3) 0 M2U121 0 0 M2U131 0 0 M2U231 0 0.0055(2) M2U112 0.0023(2) 0 M2U222 -0.0002(3) 0 M2U332 -0.0016(2) 0 M2U122 0 0 M2U132 0 0 M2U232 0 0.0008(2) M2U113 -0.0002(2) 0 M2U223 0.0001(3) 0 M2U333 0.0005(3) 0 M2U123 0 0 M2U133 0 0 M2U233 0 0.0010(2) M2U114 -0.0012(2) 0 M2U224 -0.0004(3) 0 M2U334 -0.0035(2) 0 M2U124 0 0 M2U134 0 0 M2U234 0 0.0010(2) M2U115 -0.0015(2) 0 M2U225 0.0001(3) 0 M2U335 -0.0038(3) 0 M2U125 0 0 M2U135 0 0 M2U235 0 -0.0009(2) M2gU111 0.0005(2) 0 M2gU221 -0.0006(3) 0 M2gU331 0.0028(3) 0 M2gU121 0 0 M2gU131 0 0 M2gU231 0 0.0055(2) M2gU112 0.0023(2) 0 M2gU222 -0.0002(3) 0 M2gU332 -0.0016(2) 0 M2gU122 0 0 M2gU132 0 0 M2gU232 0 0.0008(2) M2gU113 -0.0002(2) 0 M2gU223 0.0001(3) 0 M2gU333 0.0005(3) 0 M2gU123 0 0 M2gU133 0 0 M2gU233 0 0.0010(2) M2gU114 -0.0012(2) 0 M2gU224 -0.0004(3) 0 M2gU334 -0.0035(2) 0 M2gU124 0 0 M2gU134 0 0 M2gU234 0 0.0010(2) M2gU115 -0.0015(2) 0 M2gU225 0.0001(3) 0 M2gU335 -0.0038(3) 0 M2gU125 0 0 M2gU135 0 0 M2gU235 0 -0.0009(2) O1U111 0 -0.0034(13) O1U221 0 -0.001(2) O1U331 0 -0.0009(16) O1U121 0 0 O1U131 0 0 O1U231 -0.0113(16) 0 O1U112 -0.0037(13) 0 O1U222 0.002(2) 0 O1U332 0.018(2) 0 O1U122 0 0 O1U132 0 0 O1U232 0 -0.0012(15) O1U113 0 0.0014(15) O1U223 0 0.0020(19) O1U333 0 0.0017(16) O1U123 0 0 O1U133 0 0 O1U233 -0.0084(16) 0 O1U114 0.0018(15) 0 O1U224 0.005(2) 0 O1U334 0.0092(19) 0 O1U124 0 0 O1U134 0 0 O1U234 0 -0.0021(13) O1U115 0 -0.0054(15) O1U225 0 -0.001(2) O1U335 0 0.0001(14) O1U125 0 0 O1U135 0 0 O1U235 -0.0075(16) 0 O1U116 -0.0016(10) 0 O1U226 0.0023(13) 0 O1U336 0.0030(13) 0 O1U126 0 0 O1U136 0 0 O1U236 0 0 O2U111 0 0.028(2) O2U221 0 0.001(2) O2U331 0 0.0048(18) O2U121 0 0 O2U131 0 0 O2U231 0.0147(16) 0 O2U112 -0.024(2) 0 O2U222 0.005(2) 0 O2U332 0.007(2) 0 O2U122 0 0 O2U132 0 0 O2U232 0 -0.0012(16) O2U113 0 -0.0205(18) O2U223 0 0.000(2) O2U333 0 -0.0070(19) O2U123 0 0 O2U133 0 0 O2U233 0.0078(15) 0 O2U114 0.0132(17) 0 O2U224 0.0023(18) 0 O2U334 0.0086(16) 0 O2U124 0 0 O2U134 0 0 O2U234 0 -0.0041(15) O2U115 0 0.0054(14) O2U225 0 -0.001(2) O2U335 0 0.0006(18) O2U125 0 0 O2U135 0 0 O2U235 0.0029(14) 0 O2U116 0 0 O2U226 0 0 O2U336 0 0 O2U126 0 0 O2U136 0 0 O2U236 0 0.0014(11) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w M1 0 -0.5625 0 0.75 0.4091 M1g 0 -0.5625 0 0.75 0.4091 M2 0 -0.6875 0 0.25 0.5 M2g 0 -0.6875 0 0.25 0.5 O1 0 -0.75 0 0 0.5 O2 0 -0.75 0 0.5 0.5 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w M1a 0 0.0909 M1ag 0 0.0909 M1b 0 0.0909 M1bg 0 0.0909 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av M1 O1 . . no 11.75(3) 1.91(4) 53.5(4)