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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 : 24/06/2009' _journal_date_recd_electronic 2009-01-08 _journal_date_accepted 2009-06-30 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2009 _journal_volume 65 _journal_issue 5 _journal_page_first 535 _journal_page_last 542 _journal_paper_doi https://doi.org/10.1107/S0108768109025300 _journal_paper_category FA _journal_coeditor_code SN5079 _publ_contact_author_name 'Przenioslo, Radoslaw' _publ_contact_author_address ;Institute of Experimental Physics University of Warsaw 00-681 Warsaw Hoza 69 Poland ; _publ_contact_author_email 'radek@fuw.edu.pl' _publ_contact_author_fax '+485532189' _publ_contact_author_phone '+485532189' _publ_section_title ;Modulation of atomic positions in CaCu~x~Mn~7-x~O~12~ (x ≤ 0.1) ; loop_ _publ_author_name _publ_author_address 'Slawinski, Wojciech' ;Institute of Experimental Physics University of Warsaw 00-681 Warszaw Hoza 69 Poland ; 'Przenioslo, Radoslaw' ;Institute of Experimental Physics University of Warsaw 00-681 Warszaw Hoza 69 Poland ; 'Sosnowska, Izabela' ;Institute of Experimental Physics University of Warsaw 00-681 Warszaw Hoza 69 Poland ; 'Bieringer, Mario' ;Department of Chemistry University of Manitoba R3T 2N2 Winnipeg Canada ; 'Margiolaki, Irene' ;European Synchrotron Radiation Facility BP220 Grenoble Cedex F-38043 France ; 'Suard, Emmanuelle' ;Institut Laue-Langevin 6 rue Jules Horowitz BP-156X 38 042 Grenoble France ; data_t010 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.44304(1) _cell_length_b 10.44304(1) _cell_length_c 6.343439(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.1137(7) _cell_formula_units_Z 3 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.9203(1) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 2.155 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 10 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.938 _pd_meas_2theta_range_inc 0.002 _pd_meas_number_of_points 23770 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 75 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.1923 _refine_ls_shift/su_mean 0.0062 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.002 _pd_proc_2theta_range_max 40.998 _pd_proc_2theta_range_inc 0.002 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 41 to 47.986 ; _pd_proc_ls_background_function '36 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0977 _pd_proc_ls_prof_wR_factor 0.1165 _pd_proc_ls_prof_wR_expected 0.0523 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca 0 0 0 0.0058(3) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00377(5) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00377(5) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.00377(5) Uiso d . 1 . . O O1 0.2231(2) 0.2742(2) 0.0817(3) 0.00525(19) Uiso d . 1 . . O O2 0.3416(2) 0.52176(19) 0.3415(3) 0.00525(19) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.9203 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 Cax1 Ca x 1 Cay1 Ca y 1 Caz1 Ca z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cax1 0 0 Cay1 0 0 Caz1 0 -0.0090(9) Mn1x1 0 0.01062(17) Mn1y1 0 -0.0039(2) Mn1z1 0 0.0085(3) Mn2x1 0 0.00634(14) Mn2y1 0 0.00431(18) Mn2z1 0 -0.0025(3) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0069(6) O1x1 0.0033(5) 0.0064(5) O1y1 -0.0040(5) 0.0079(5) O1z1 -0.0004(9) 0.0004(8) O2x1 -0.0005(7) 0.0072(5) O2y1 0.0001(6) 0.0008(5) O2z1 -0.0096(8) 0.0076(8) 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 Ca Mn2 . 7_444 yes 3.2145(8) 3.1753(8) 3.1949(16) Ca Mn2 . 13_444 yes 3.2145(8) 3.1753(8) 3.1949(16) Ca Mn2 . 8_554 yes 3.2145(8) 3.1753(8) 3.1949(16) Ca Mn2 . 14_544 yes 3.2145(8) 3.1753(8) 3.1949(16) Ca Mn2 . 9_454 yes 3.2145(8) 3.1753(8) 3.1949(16) Ca Mn2 . 15_554 yes 3.2145(8) 3.1753(8) 3.1949(16) Ca Mn3 . 1_554 yes 3.190(4) 3.153(4) 3.172(3) Ca Mn3 . . yes 3.190(4) 3.153(4) 3.172(3) Ca O1 . . yes 2.776(4) 2.601(4) 2.689(4) Ca O1 . 2_555 yes 2.776(6) 2.601(6) 2.689(6) Ca O1 . 3_555 yes 2.776(8) 2.601(7) 2.689(8) Ca O1 . 4_555 yes 2.776(4) 2.601(4) 2.689(4) Ca O1 . 5_555 yes 2.776(6) 2.601(6) 2.689(6) Ca O1 . 6_555 yes 2.776(8) 2.601(7) 2.689(8) Ca O2 . 7_444 yes 2.592(6) 2.580(7) 2.586(7) Ca O2 . 8_554 yes 2.592(6) 2.580(6) 2.586(6) Ca O2 . 9_454 yes 2.592(7) 2.580(8) 2.586(7) Ca O2 . 16_555 yes 2.592(6) 2.580(7) 2.586(7) Ca O2 . 17_445 yes 2.592(6) 2.580(6) 2.586(6) Ca O2 . 18_545 yes 2.592(7) 2.580(8) 2.586(7) Mn1 Mn2 . 7_444 yes 3.2861(13) 3.1058(12) 3.1961(12) Mn1 Mn2 . 13_544 yes 3.2861(13) 3.1058(12) 3.1961(12) Mn1 Mn2 . 2_654 yes 3.211(3) 3.134(3) 3.1722(14) Mn1 Mn2 . 2_655 yes 3.211(3) 3.134(3) 3.1722(14) Mn1 Mn2 . 9_554 yes 3.285(2) 3.107(2) 3.195(2) Mn1 Mn2 . 15_554 yes 3.285(2) 3.107(2) 3.195(2) Mn1 Mn3 . 7_554 yes 3.242(2) 3.1523(19) 3.1962(14) Mn1 Mn3 . 13_544 yes 3.242(2) 3.1523(19) 3.1962(14) Mn1 O1 . 13_544 yes 1.928(6) 1.892(6) 1.910(6) Mn1 O1 . 2_655 yes 2.921(8) 2.510(8) 2.715(8) Mn1 O1 . 9_555 yes 3.380(6) 3.204(6) 3.290(6) Mn1 O1 . 10_555 yes 1.928(6) 1.892(6) 1.910(6) Mn1 O1 . 5_555 yes 2.921(8) 2.510(8) 2.715(8) Mn1 O1 . 18_544 yes 3.380(6) 3.204(6) 3.290(6) Mn1 O2 . 13_544 yes 1.915(4) 1.892(4) 1.903(4) Mn1 O2 . 2_655 yes 2.859(8) 2.750(7) 2.805(7) Mn1 O2 . 15_554 yes 3.380(7) 3.282(7) 3.329(8) Mn1 O2 . 10_555 yes 1.915(4) 1.892(4) 1.903(4) Mn1 O2 . 5_555 yes 2.859(8) 2.750(7) 2.805(7) Mn1 O2 . 12_545 yes 3.380(7) 3.282(7) 3.329(8) Mn2 O1 . 8_555 yes 2.107(7) 1.980(7) 2.045(7) Mn2 O1 . 15_555 yes 1.901(7) 1.881(7) 1.891(6) Mn2 O1 . 17_555 yes 2.107(7) 1.980(7) 2.044(7) Mn2 O1 . 12_555 yes 1.901(7) 1.881(7) 1.891(6) Mn2 O2 . . yes 2.133(7) 1.956(7) 2.043(7) Mn2 O2 . 4_666 yes 2.133(7) 1.956(7) 2.043(7) Mn3 O2 . 7_445 yes 1.958(6) 1.868(6) 1.913(7) Mn3 O2 . 8_555 yes 1.958(5) 1.868(5) 1.913(6) Mn3 O2 . 9_455 yes 1.958(8) 1.868(8) 1.913(8) Mn3 O2 . 16_555 yes 1.958(6) 1.868(6) 1.912(7) Mn3 O2 . 17_445 yes 1.958(5) 1.868(5) 1.912(6) Mn3 O2 . 18_545 yes 1.958(8) 1.868(8) 1.912(8) O1 O1 . 8_555 yes 2.809(9) 2.657(9) 2.733(9) O1 O1 . 15_554 yes 2.809(7) 2.657(8) 2.733(7) O1 O1 . 5_555 yes 2.889(10) 2.786(10) 2.836(10) O1 O1 . 6_555 yes 2.889(10) 2.786(10) 2.836(10) O1 O2 . . yes 2.847(7) 2.715(7) 2.782(7) O1 O2 . 8_554 yes 2.929(8) 2.693(8) 2.811(8) O1 O2 . 15_554 yes 2.921(10) 2.771(11) 2.846(11) O1 O2 . 16_555 yes 2.619(8) 2.592(7) 2.606(7) O1 O2 . 11_455 yes 2.785(12) 2.733(12) 2.759(11) O1 O2 . 18_545 yes 2.982(8) 2.889(8) 2.936(8) O2 O2 . 2_665 yes 2.758(8) 2.644(8) 2.700(9) O2 O2 . 3_565 yes 2.758(10) 2.644(10) 2.700(12) O2 O2 . 11_455 yes 2.758(9) 2.663(8) 2.711(9) O2 O2 . 12_555 yes 2.758(7) 2.663(7) 2.711(7) data_t020 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.442860(10) _cell_length_b 10.442860(10) _cell_length_c 6.343505(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.0993 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.92088 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.931 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 20 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.937 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47538 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 80 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0527 _refine_ls_shift/su_mean 0.0025 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 8.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.985 ; _pd_proc_ls_background_function '35 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1448 _pd_proc_ls_prof_wR_factor 0.2099 _pd_proc_ls_prof_wR_expected 0.1392 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca 0 0 0 0.0034(4) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00147(7) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00147(7) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.00147(7) Uiso d . 1 . . O O1 0.2234(3) 0.2746(2) 0.0817(3) 0.0015(2) Uiso d . 1 . . O O2 0.3419(2) 0.5222(2) 0.3417(3) 0.0015(2) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.92088 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 Cax1 Ca x 1 Cay1 Ca y 1 Caz1 Ca z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cax1 0 0 Cay1 0 0 Caz1 0 -0.0108(10) Mn1x1 0 0.0108(2) Mn1y1 0 -0.0041(3) Mn1z1 0 0.0086(4) Mn2x1 0 0.00644(18) Mn2y1 0 0.0042(2) Mn2z1 0 -0.0020(4) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0067(7) O1x1 0.0028(6) 0.0082(6) O1y1 -0.0041(6) 0.0101(6) O1z1 0.0018(11) -0.0003(10) O2x1 -0.0003(8) 0.0064(6) O2y1 -0.0004(7) -0.0005(6) O2z1 -0.0102(9) 0.0072(10) data_t030 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.442820(10) _cell_length_b 10.442820(10) _cell_length_c 6.343687(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.1119 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.92118 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.931 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 30 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.937 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47538 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 56 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.1693 _refine_ls_shift/su_mean 0.0597 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 8.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.985 ; _pd_proc_ls_background_function '6 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1531 _pd_proc_ls_prof_wR_factor 0.2223 _pd_proc_ls_prof_wR_expected 0.1435 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca1 0 0 0 0.0038(4) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00157(7) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00157(7) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.00157(7) Uiso d . 1 . . O O1 0.2231(3) 0.2744(3) 0.0814(3) 0.0016(3) Uiso d . 1 . . O O2 0.3417(3) 0.5220(2) 0.3410(4) 0.0016(3) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.92118 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 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca1x1 0 0 Ca1y1 0 0 Ca1z1 0 0.0144(11) Mn1x1 0 0.0129(2) Mn1y1 0 -0.0017(3) Mn1z1 0 0.0038(4) Mn2x1 0 0.0056(2) Mn2y1 0 0.0059(3) Mn2z1 0 0.0028(4) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 -0.0107(8) O1x1 0.0005(7) 0.0077(6) O1y1 -0.0074(7) 0.0095(6) O1z1 0.0029(11) -0.0090(9) O2x1 -0.0033(8) 0.0064(6) O2y1 0.0005(7) -0.0011(6) O2z1 -0.0065(10) 0.0089(10) data_t045 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.442830(10) _cell_length_b 10.442830(10) _cell_length_c 6.343952(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.1381 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.92118 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.931 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 45 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.938 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47539 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 57 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 9.7045 _refine_ls_shift/su_mean 0.4800 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 8.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.986 ; _pd_proc_ls_background_function '5 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1678 _pd_proc_ls_prof_wR_factor 0.2418 _pd_proc_ls_prof_wR_expected 0.1508 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca 0 0 0 0.0042(4) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00118(8) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00118(8) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.00118(8) Uiso d . 1 . . O O1 0.2233(3) 0.2747(3) 0.0817(4) 0.0017(3) Uiso d . 1 . . O O2 0.3418(3) 0.5222(2) 0.3414(4) 0.0017(3) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.92118 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 Cax1 Ca x 1 Cay1 Ca y 1 Caz1 Ca z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cax1 0 0 Cay1 0 0 Caz1 0 -0.0114(12) Mn1x1 0 0.0115(2) Mn1y1 0 -0.0042(3) Mn1z1 0 0.0092(4) Mn2x1 0 0.0067(2) Mn2y1 0 0.0046(3) Mn2z1 0 -0.0025(5) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0093(8) O1x1 0.0022(7) 0.0078(6) O1y1 -0.0049(7) 0.0099(6) O1z1 0.0037(12) -0.0009(11) O2x1 -0.0014(9) 0.0066(7) O2y1 -0.0012(8) 0.0015(7) O2z1 -0.0096(11) 0.0073(11) data_t050 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.442880(10) _cell_length_b 10.442880(10) _cell_length_c 6.343851(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.1343 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.92126 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.931 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 50 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.938 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47539 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 62 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.1045 _refine_ls_shift/su_mean 0.0067 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 8.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.986 ; _pd_proc_ls_background_function '6 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1610 _pd_proc_ls_prof_wR_factor 0.2395 _pd_proc_ls_prof_wR_expected 0.1597 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca1 0 0 0 0.0047(4) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00121(14) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00165(13) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.0017(3) Uiso d . 1 . . O O1 0.2232(3) 0.2749(3) 0.0816(4) 0.0028(4) Uiso d . 1 . . O O2 0.3422(3) 0.5222(2) 0.3415(4) 0.0016(5) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.92126 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 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca1x1 0 0 Ca1y1 0 0 Ca1z1 0 -0.0103(12) Mn1x1 0 0.0111(2) Mn1y1 0 -0.0043(3) Mn1z1 0 0.0094(4) Mn2x1 0 0.0066(2) Mn2y1 0 0.0045(2) Mn2z1 0 -0.0024(5) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0073(8) O1x1 0.0030(7) 0.0087(6) O1y1 -0.0042(7) 0.0097(6) O1z1 0.0016(12) 0.0007(11) O2x1 -0.0020(9) 0.0070(6) O2y1 -0.0018(8) 0.0002(7) O2z1 -0.0108(10) 0.0064(11) 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 Ca1 O1 . . yes 2.824(6) 2.559(5) 2.693(6) Ca1 O1 . 2_555 yes 2.824(8) 2.559(8) 2.693(8) Ca1 O1 . 3_555 yes 2.824(10) 2.559(10) 2.693(10) Ca1 O1 . 4_555 yes 2.824(6) 2.559(5) 2.693(6) Ca1 O1 . 5_555 yes 2.824(8) 2.559(8) 2.693(8) Ca1 O1 . 6_555 yes 2.824(10) 2.559(10) 2.693(10) Ca1 O2 . 7_444 yes 2.598(9) 2.552(9) 2.575(9) Ca1 O2 . 8_554 yes 2.598(8) 2.552(9) 2.575(8) Ca1 O2 . 9_454 yes 2.598(11) 2.552(11) 2.575(10) Ca1 O2 . 16_555 yes 2.598(9) 2.552(9) 2.575(9) Ca1 O2 . 17_445 yes 2.598(8) 2.552(9) 2.575(8) Ca1 O2 . 18_545 yes 2.598(11) 2.552(11) 2.575(10) Mn1 O1 . 13_544 yes 1.926(8) 1.907(8) 1.916(8) Mn1 O1 . 2_655 yes 2.969(10) 2.449(10) 2.709(10) Mn1 O1 . 10_555 yes 1.926(8) 1.907(8) 1.916(8) Mn1 O1 . 5_555 yes 2.969(10) 2.449(10) 2.709(10) Mn1 O2 . 13_544 yes 1.932(6) 1.902(6) 1.917(6) Mn1 O2 . 2_655 yes 2.846(10) 2.771(9) 2.809(9) Mn1 O2 . 10_555 yes 1.932(6) 1.902(6) 1.917(6) Mn1 O2 . 5_555 yes 2.846(10) 2.771(9) 2.809(9) Mn2 O1 . 8_555 yes 2.110(9) 1.981(10) 2.047(9) Mn2 O1 . 15_555 yes 1.891(7) 1.886(9) 1.888(8) Mn2 O1 . 17_555 yes 2.110(9) 1.981(10) 2.047(9) Mn2 O1 . 12_555 yes 1.891(7) 1.886(9) 1.888(8) Mn2 O2 . . yes 2.119(9) 1.958(9) 2.037(9) Mn2 O2 . 4_666 yes 2.119(9) 1.958(9) 2.037(9) Mn3 O2 . 7_445 yes 1.946(8) 1.876(8) 1.910(9) Mn3 O2 . 8_555 yes 1.946(7) 1.876(7) 1.910(7) Mn3 O2 . 9_455 yes 1.946(10) 1.876(10) 1.910(11) Mn3 O2 . 16_555 yes 1.946(8) 1.876(8) 1.910(9) Mn3 O2 . 17_445 yes 1.946(7) 1.876(7) 1.910(7) Mn3 O2 . 18_545 yes 1.946(10) 1.876(10) 1.910(11) O1 O1 . 8_555 yes 2.847(12) 2.611(12) 2.729(11) O1 O1 . 15_554 yes 2.847(10) 2.611(10) 2.730(10) O1 O1 . 5_555 yes 2.890(14) 2.790(15) 2.839(14) O1 O1 . 6_555 yes 2.890(13) 2.790(13) 2.839(13) O1 O2 . . yes 2.856(10) 2.736(10) 2.797(10) O1 O2 . 8_554 yes 2.935(10) 2.673(10) 2.804(10) O1 O2 . 15_554 yes 2.965(13) 2.732(14) 2.848(14) O1 O2 . 16_555 yes 2.660(10) 2.581(10) 2.619(10) O1 O2 . 11_455 yes 2.772(14) 2.730(14) 2.753(15) O1 O2 . 18_545 yes 2.979(11) 2.879(11) 2.928(11) O2 O2 . 2_665 yes 2.753(12) 2.619(12) 2.686(12) O2 O2 . 3_565 yes 2.753(15) 2.619(15) 2.686(16) O2 O2 . 11_455 yes 2.754(11) 2.682(11) 2.718(11) O2 O2 . 12_555 yes 2.754(10) 2.682(10) 2.717(10) data_t070 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.443630(10) _cell_length_b 10.443630(10) _cell_length_c 6.343540(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.1910 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.92131 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 13.173 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 70 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.939 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47540 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 61 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.1440 _refine_ls_shift/su_mean 0.0113 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 5.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.987 ; _pd_proc_ls_background_function '5 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1660 _pd_proc_ls_prof_wR_factor 0.2308 _pd_proc_ls_prof_wR_expected 0.1316 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca 0 0 0 0.0053(4) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00099(14) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00118(13) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.0012(3) Uiso d . 1 . . O O1 0.2235(3) 0.2744(3) 0.0821(4) 0.0021(4) Uiso d . 1 . . O O2 0.3416(3) 0.5221(2) 0.3414(4) 0.0010(5) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.92131 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 Cax1 Ca x 1 Cay1 Ca y 1 Caz1 Ca z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cax1 0 0 Cay1 0 0 Caz1 0 -0.0091(13) Mn1x1 0 0.0106(2) Mn1y1 0 -0.0047(3) Mn1z1 0 0.0093(4) Mn2x1 0 0.0063(2) Mn2y1 0 0.0043(3) Mn2z1 0 -0.0021(5) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0075(9) O1x1 0.0022(7) 0.0073(7) O1y1 -0.0039(7) 0.0089(7) O1z1 0.0036(12) -0.0009(11) O2x1 -0.0026(9) 0.0053(7) O2y1 -0.0003(8) -0.0003(7) O2z1 -0.0085(11) 0.0070(11) data_t090 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.444650(10) _cell_length_b 10.444650(10) _cell_length_c 6.342964(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.2536 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.92145 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.928 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 90 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.940 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47541 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 1.4336 _refine_ls_shift/su_mean 0.1138 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 8.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.988 ; _pd_proc_ls_background_function '5 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1610 _pd_proc_ls_prof_wR_factor 0.2286 _pd_proc_ls_prof_wR_expected 0.1396 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca 0 0 0 0.0053(4) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00162(14) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00153(13) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.0014(3) Uiso d . 1 . . O O1 0.2235(3) 0.2742(3) 0.0820(4) 0.0027(4) Uiso d . 1 . . O O2 0.3415(3) 0.5220(2) 0.3414(4) 0.0009(4) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.92145 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 Cax1 Ca x 1 Cay1 Ca y 1 Caz1 Ca z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cax1 0 0 Cay1 0 0 Caz1 0 -0.0090(14) Mn1x1 0 0.0106(3) Mn1y1 0 -0.0039(4) Mn1z1 0 0.0086(4) Mn2x1 0 0.0062(2) Mn2y1 0 0.0041(3) Mn2z1 0 -0.0019(5) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0078(10) O1x1 0.0020(7) 0.0077(7) O1y1 -0.0034(7) 0.0085(7) O1z1 0.0033(12) 0.0043(11) O2x1 -0.0028(9) 0.0056(7) O2y1 -0.0010(8) 0.0002(7) O2z1 -0.0069(11) 0.0061(11) data_t100 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.445240(10) _cell_length_b 10.445240(10) _cell_length_c 6.342824(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.3081 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.92148 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.927 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 100 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.938 _pd_meas_2theta_range_inc 0.002 _pd_meas_number_of_points 23770 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 62 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 29.2417 _refine_ls_shift/su_mean 3.1659 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.002 _pd_proc_2theta_range_max 40.998 _pd_proc_2theta_range_inc 0.002 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 8.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.986 ; _pd_proc_ls_background_function '6 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1541 _pd_proc_ls_prof_wR_factor 0.1886 _pd_proc_ls_prof_wR_expected 0.0778 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca1 0 0 0 0.0072(5) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00480(18) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00424(17) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.0044(4) Uiso d . 1 . . O O1 0.2240(4) 0.2739(4) 0.0808(5) 0.0053(6) Uiso d . 1 . . O O2 0.3416(4) 0.5228(3) 0.3422(5) 0.0048(6) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.92148 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 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca1x1 0 0 Ca1y1 0 0 Ca1z1 0 -0.0030(16) Mn1x1 0 0.0088(3) Mn1y1 0 -0.0035(4) Mn1z1 0 0.0057(5) Mn2x1 0 0.0054(3) Mn2y1 0 0.0040(3) Mn2z1 0 -0.0003(6) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0030(12) O1x1 0.0028(9) 0.0082(9) O1y1 -0.0018(9) 0.0080(9) O1z1 0.0010(14) -0.0016(12) O2x1 0.0008(12) 0.0062(9) O2y1 0.0005(10) 0.0014(9) O2z1 -0.0064(13) 0.0034(13) 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 Ca1 O1 . . yes 2.777(7) 2.600(7) 2.689(7) Ca1 O1 . 2_555 yes 2.777(10) 2.600(10) 2.689(10) Ca1 O1 . 3_555 yes 2.777(12) 2.600(12) 2.689(12) Ca1 O1 . 4_555 yes 2.777(7) 2.600(7) 2.689(7) Ca1 O1 . 5_555 yes 2.777(10) 2.600(10) 2.689(10) Ca1 O1 . 6_555 yes 2.777(12) 2.600(12) 2.689(12) Ca1 O2 . 7_444 yes 2.592(11) 2.554(11) 2.573(10) Ca1 O2 . 8_554 yes 2.592(11) 2.554(11) 2.573(9) Ca1 O2 . 9_454 yes 2.592(13) 2.554(13) 2.573(11) Ca1 O2 . 16_555 yes 2.592(11) 2.554(11) 2.573(10) Ca1 O2 . 17_445 yes 2.592(11) 2.554(11) 2.573(9) Ca1 O2 . 18_545 yes 2.592(13) 2.554(13) 2.573(11) Mn1 O1 . 13_544 yes 1.936(10) 1.909(10) 1.922(9) Mn1 O1 . 2_655 yes 2.909(12) 2.509(12) 2.709(12) Mn1 O1 . 10_555 yes 1.936(10) 1.909(10) 1.922(9) Mn1 O1 . 5_555 yes 2.909(12) 2.509(12) 2.709(12) Mn1 O2 . 13_544 yes 1.929(7) 1.894(7) 1.912(7) Mn1 O2 . 2_655 yes 2.844(12) 2.781(12) 2.812(11) Mn1 O2 . 10_555 yes 1.929(7) 1.894(7) 1.912(7) Mn1 O2 . 5_555 yes 2.844(12) 2.781(12) 2.812(11) Mn2 O1 . 8_555 yes 2.074(10) 1.994(11) 2.034(11) Mn2 O1 . 15_555 yes 1.898(9) 1.890(9) 1.893(9) Mn2 O1 . 17_555 yes 2.074(10) 1.994(11) 2.034(11) Mn2 O1 . 12_555 yes 1.898(9) 1.890(9) 1.893(9) Mn2 O2 . . yes 2.100(10) 1.990(10) 2.045(11) Mn2 O2 . 4_666 yes 2.100(10) 1.990(10) 2.045(11) Mn3 O2 . 7_445 yes 1.935(10) 1.880(10) 1.908(10) Mn3 O2 . 8_555 yes 1.935(8) 1.880(8) 1.908(9) Mn3 O2 . 9_455 yes 1.935(12) 1.880(12) 1.908(13) Mn3 O2 . 16_555 yes 1.935(10) 1.880(10) 1.908(10) Mn3 O2 . 17_445 yes 1.935(9) 1.880(8) 1.908(9) Mn3 O2 . 18_545 yes 1.935(12) 1.880(12) 1.908(13) O1 O1 . 8_555 yes 2.812(13) 2.633(13) 2.723(13) O1 O1 . 15_554 yes 2.812(11) 2.633(11) 2.723(11) O1 O1 . 5_555 yes 2.868(17) 2.794(17) 2.833(17) O1 O1 . 6_555 yes 2.868(16) 2.794(15) 2.833(15) O1 O2 . . yes 2.847(11) 2.757(11) 2.802(11) O1 O2 . 8_554 yes 2.876(11) 2.728(11) 2.802(11) O1 O2 . 15_554 yes 2.932(16) 2.755(16) 2.842(17) O1 O2 . 16_555 yes 2.652(11) 2.579(12) 2.615(11) O1 O2 . 11_455 yes 2.777(17) 2.765(17) 2.772(18) O1 O2 . 18_545 yes 2.988(13) 2.864(13) 2.926(13) O2 O2 . 2_665 yes 2.718(13) 2.644(13) 2.681(15) O2 O2 . 3_565 yes 2.718(17) 2.644(17) 2.681(19) O2 O2 . 11_455 yes 2.736(13) 2.694(13) 2.716(13) O2 O2 . 12_555 yes 2.736(11) 2.694(11) 2.715(11) data_t150 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.447950(10) _cell_length_b 10.447950(10) _cell_length_c 6.342217(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.5617 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.92066 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1234 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 2.154 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 150 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.938 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47539 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 30.1783 _refine_ls_shift/su_mean 3.6982 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 8.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.986 ; _pd_proc_ls_background_function '5 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1733 _pd_proc_ls_prof_wR_factor 0.2465 _pd_proc_ls_prof_wR_expected 0.1536 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca1 0 0 0 0.0083(5) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00493(17) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00441(15) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.0042(3) Uiso d . 1 . . O O1 0.2234(3) 0.2741(3) 0.0807(4) 0.0057(5) Uiso d . 1 . . O O2 0.3420(3) 0.5227(3) 0.3417(4) 0.0040(5) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.92066 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 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca1x1 0 0 Ca1y1 0 0 Ca1z1 0 -0.0064(16) Mn1x1 0 0.0082(3) Mn1y1 0 -0.0037(4) Mn1z1 0 0.0065(5) Mn2x1 0 0.0047(2) Mn2y1 0 0.0037(3) Mn2z1 0 -0.0018(6) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0050(12) O1x1 0.0014(8) 0.0065(7) O1y1 -0.0037(7) 0.0063(7) O1z1 0.0030(14) 0.0000(12) O2x1 -0.0018(10) 0.0048(7) O2y1 -0.0014(9) -0.0002(7) O2z1 -0.0077(13) 0.0038(13) data_t180 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.449860(10) _cell_length_b 10.449860(10) _cell_length_c 6.341964(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.7570 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.91909 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.917 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 180 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.938 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47539 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 62 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.2692 _refine_ls_shift/su_mean 0.0134 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 8.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.986 ; _pd_proc_ls_background_function '6 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1750 _pd_proc_ls_prof_wR_factor 0.2486 _pd_proc_ls_prof_wR_expected 0.1579 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca1 0 0 0 0.0075(5) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00392(16) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00276(14) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.0027(3) Uiso d . 1 . . O O1 0.2230(3) 0.2744(3) 0.0813(4) 0.0051(5) Uiso d . 1 . . O O2 0.3411(3) 0.5220(3) 0.3409(4) 0.0036(5) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.91909 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 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca1x1 0 0 Ca1y1 0 0 Ca1z1 0 -0.0063(17) Mn1x1 0 0.0081(3) Mn1y1 0 -0.0035(4) Mn1z1 0 0.0070(5) Mn2x1 0 0.0043(3) Mn2y1 0 0.0036(3) Mn2z1 0 -0.0017(6) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0047(12) O1x1 0.0007(10) 0.0068(9) O1y1 -0.0032(9) 0.0070(9) O1z1 0.0025(16) 0.0008(14) O2x1 -0.0043(11) 0.0022(9) O2y1 -0.0025(10) -0.0013(9) O2z1 -0.0050(14) 0.0019(14) data_t210 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3(00\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.451980(10) _cell_length_b 10.451980(10) _cell_length_c 6.341717(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.9770 _cell_formula_units_Z 18 _cell_measurement_temperature ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.91729 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.912 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 210 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.938 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47539 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 59 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.1857 _refine_ls_shift/su_mean 0.0318 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 8.35 to 8.500 from 13.7 to 13.840 from 16.05 to 16.500 from 41 to 47.986 ; _pd_proc_ls_background_function '6 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1777 _pd_proc_ls_prof_wR_factor 0.2542 _pd_proc_ls_prof_wR_expected 0.1626 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca 0 0 0 0.0089(5) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00439(17) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00312(15) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.0034(3) Uiso d . 1 . . O O1 0.2229(3) 0.2743(3) 0.0813(4) 0.0054(5) Uiso d . 1 . . O O2 0.3412(3) 0.5221(3) 0.3412(4) 0.0027(5) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 0.91729 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 Cax1 Ca x 1 Cay1 Ca y 1 Caz1 Ca z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cax1 0 0 Cay1 0 0 Caz1 0 -0.002(2) Mn1x1 0 0.0067(4) Mn1y1 0 -0.0033(5) Mn1z1 0 0.0058(6) Mn2x1 0 0.0038(3) Mn2y1 0 0.0031(4) Mn2z1 0 -0.0005(7) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0039(14) O1x1 0.0003(11) 0.0067(9) O1y1 -0.0010(10) 0.0073(10) O1z1 -0.0013(18) 0.0009(15) O2x1 -0.0035(12) 0.0034(9) O2y1 -0.0032(11) -0.0025(10) O2z1 -0.0048(16) 0.0055(15) 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 Ca O1 . . yes 2.782(8) 2.594(8) 2.688(8) Ca O1 . 2_555 yes 2.782(11) 2.594(11) 2.688(11) Ca O1 . 3_555 yes 2.782(13) 2.594(13) 2.688(14) Ca O1 . 4_555 yes 2.782(8) 2.594(8) 2.688(8) Ca O1 . 5_555 yes 2.782(11) 2.594(11) 2.688(11) Ca O1 . 6_555 yes 2.782(13) 2.594(13) 2.688(14) Ca O2 . 7_444 yes 2.605(15) 2.549(15) 2.577(13) Ca O2 . 8_554 yes 2.605(15) 2.549(14) 2.577(12) Ca O2 . 9_454 yes 2.605(17) 2.549(17) 2.577(14) Ca O2 . 16_555 yes 2.605(15) 2.549(15) 2.577(13) Ca O2 . 17_445 yes 2.605(15) 2.549(14) 2.577(12) Ca O2 . 18_545 yes 2.605(17) 2.549(17) 2.577(14) Mn1 O1 . 13_544 yes 1.926(12) 1.904(12) 1.915(12) Mn1 O1 . 2_655 yes 2.900(14) 2.534(14) 2.717(14) Mn1 O1 . 10_555 yes 1.926(12) 1.904(12) 1.915(12) Mn1 O1 . 5_555 yes 2.900(14) 2.534(14) 2.717(14) Mn1 O2 . 13_544 yes 1.941(8) 1.879(8) 1.910(8) Mn1 O2 . 2_655 yes 2.860(14) 2.763(14) 2.811(13) Mn1 O2 . 10_555 yes 1.941(8) 1.879(8) 1.910(8) Mn1 O2 . 5_555 yes 2.860(14) 2.763(14) 2.811(13) Mn2 O1 . 8_555 yes 2.078(12) 2.013(13) 2.044(13) Mn2 O1 . 15_555 yes 1.910(13) 1.868(13) 1.890(12) Mn2 O1 . 17_555 yes 2.078(12) 2.013(13) 2.044(13) Mn2 O1 . 12_555 yes 1.910(13) 1.868(13) 1.890(12) Mn2 O2 . . yes 2.106(12) 1.985(12) 2.045(13) Mn2 O2 . 4_666 yes 2.106(12) 1.985(12) 2.045(13) Mn3 O2 . 7_445 yes 1.955(11) 1.865(11) 1.909(12) Mn3 O2 . 8_555 yes 1.955(10) 1.865(9) 1.909(10) Mn3 O2 . 9_455 yes 1.955(14) 1.865(14) 1.909(15) Mn3 O2 . 16_555 yes 1.955(11) 1.865(11) 1.909(12) Mn3 O2 . 17_445 yes 1.955(10) 1.865(9) 1.909(10) Mn3 O2 . 18_545 yes 1.955(14) 1.865(14) 1.909(15) O1 O1 . 8_555 yes 2.784(16) 2.681(16) 2.732(16) O1 O1 . 15_554 yes 2.784(14) 2.681(14) 2.733(14) O1 O1 . 5_555 yes 2.85(2) 2.81(2) 2.83(2) O1 O1 . 6_555 yes 2.855(19) 2.809(19) 2.834(19) O1 O2 . . yes 2.829(14) 2.763(14) 2.796(14) O1 O2 . 8_554 yes 2.896(14) 2.713(14) 2.804(15) O1 O2 . 15_554 yes 2.950(18) 2.755(18) 2.85(2) O1 O2 . 16_555 yes 2.673(13) 2.545(14) 2.609(14) O1 O2 . 11_455 yes 2.776(19) 2.756(19) 2.77(2) O1 O2 . 18_545 yes 2.971(15) 2.889(15) 2.930(15) O2 O2 . 2_665 yes 2.757(16) 2.617(16) 2.688(17) O2 O2 . 3_565 yes 2.76(2) 2.62(2) 2.69(2) O2 O2 . 11_455 yes 2.771(15) 2.658(15) 2.715(15) O2 O2 . 12_555 yes 2.771(13) 2.658(13) 2.714(14) data_t250 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_name_H-M_alt 'R -3' _space_group_name_Hall '-R 3' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -x+2/3,-y+1/3,-z+1/3 11 y+2/3,-x+y+1/3,-z+1/3 12 x-y+2/3,x+1/3,-z+1/3 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -x+1/3,-y+2/3,-z+2/3 17 y+1/3,-x+y+2/3,-z+2/3 18 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 10.455160(10) _cell_length_b 10.455160(10) _cell_length_c 6.341260(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 600.2989 _cell_formula_units_Z 18 _cell_measurement_temperature ? _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.897 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 250 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.905 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47506 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 26 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 2.1031 _refine_ls_shift/su_mean 0.3041 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 4.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 4.000 from 41 to 47.953 ; _pd_proc_ls_background_function '6 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1610 _pd_proc_ls_prof_wR_factor 0.2368 _pd_proc_ls_prof_wR_expected 0.1581 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca1 0 0 0 0.0098(5) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00772(15) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00530(14) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.0053(3) Uiso d . 1 . . O O1 0.2237(3) 0.2734(3) 0.0805(4) 0.0068(4) Uiso d . 1 . . O O2 0.3419(3) 0.5225(3) 0.3419(4) 0.0050(4) Uiso d . 1 . . data_t293 _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 616.6 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_name_H-M_alt 'R -3' _space_group_name_Hall '-R 3' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -x+2/3,-y+1/3,-z+1/3 11 y+2/3,-x+y+1/3,-z+1/3 12 x-y+2/3,x+1/3,-z+1/3 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -x+1/3,-y+2/3,-z+2/3 17 y+1/3,-x+y+2/3,-z+2/3 18 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 10.457920(10) _cell_length_b 10.457920(10) _cell_length_c 6.341941(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 600.6804 _cell_formula_units_Z 18 _cell_measurement_temperature ? _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 5.1256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 873 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 12.897 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.39996 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ESRF ID-31' _diffrn_measurement_device ? _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.905 _pd_meas_2theta_range_inc 0.001 _pd_meas_number_of_points 47506 _pd_meas_scan_method ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 26 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 2.1031 _refine_ls_shift/su_mean 0.3041 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 4.001 _pd_proc_2theta_range_max 40.999 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_data_reduction ? _pd_proc_info_excluded_regions ;from 0.4 to 4.000 from 41 to 47.953 ; _pd_proc_ls_background_function '6 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1610 _pd_proc_ls_prof_wR_factor 0.2368 _pd_proc_ls_prof_wR_expected 0.1581 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_wavelength ? _pd_spec_mount_mode ? _pd_spec_mounting ? _pd_spec_shape ? _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? loop_ _atom_site_type_symbol _atom_site_label _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 Ca Ca 0 0 0 0.0093(5) Uiso d . 1 . . Mn Mn1 0.5 0 0 0.00629(15) Uiso d . 1 . . Mn Mn2 0.5 0.5 0.5 0.00376(15) Uiso d . 1 . . Mn Mn3 0 0 0.5 0.0035(3) Uiso d . 1 . . O O1 0.2231(3) 0.2739(3) 0.0810(4) 0.0063(5) Uiso d . 1 . . O O2 0.3414(3) 0.5216(3) 0.3411(4) 0.0057(5) Uiso d . 1 . .