#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:58:16 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1159 $ #$URL: svn://localhost/testcod/cif/2/00/00/2000026.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000026 loop_ _publ_author_name 'Rahayu, Sri' 'Forrester, Jennifer S.' 'Kale, Girish M.' 'Ghadiri, Mojtaba' _publ_section_title ; Promising solid electrolyte material for an IT-SOFC: crystal structure of the cerium gadolinium holmium oxide Ce0.8Gd0.1Ho0.1O1.9between 295 and 1023 K ; _journal_coeditor_code SK3674 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C Structural Chemistry' _journal_page_first 236 _journal_page_last 239 _journal_paper_doi 10.1107/S2053229617017946 _journal_volume 74 _journal_year 2018 _chemical_formula_iupac 'Ce0.8 Gd0.1 Ho0.1 O1.9' _chemical_formula_moiety 'Ce0.8 Ga0.1 Ho0.1 O1.9' _chemical_formula_sum 'Ce0.8 Gd0.1 Ho0.1 O1.9' _chemical_formula_weight 174.7129 _chemical_name_common 'Ce0.8 Ga0.1 Ho0.1 O1.9' _chemical_name_systematic ; Cerium gadolinium holmium oxide ; _space_group_IT_number 225 _space_group_name_Hall '-F 4 2 3' _space_group_name_H-M_alt 'F m -3 m' _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4 2 3' _symmetry_space_group_name_H-M 'F m -3 m' _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.4214(7) _cell_length_b 5.4214(7) _cell_length_c 5.4214(7) _cell_measurement_temperature 298 _cell_volume 159.34(4) _computing_publication_material ; enCIFer (Allen et al., 2004) ; _computing_structure_refinement ; GSAS (Larson & Von Dreele, 2004) ; _diffrn_ambient_temperature 298 _diffrn_measurement_device_type 'PANalytical X'Pert XRD' _diffrn_radiation_monochromator Cu _exptl_absorpt_coefficient_mu 208.64 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2017-04-11T13:03|HO500_25||Overall _pd_calc_method 'Rietveld Refinement' _pd_char_colour 'pale yellow' _pd_char_particle_morphology powder _pd_meas_2theta_range_inc 0.033 _pd_meas_2theta_range_max 99.9747 _pd_meas_2theta_range_min 10.0497 _pd_meas_scan_method step _pd_phase_name Fluorite _pd_prep_cool_rate 1 _pd_prep_pressure 0 _pd_prep_temperature 973 _pd_proc_2theta_range_inc 0.033 _pd_proc_2theta_range_max 99.80325 _pd_proc_2theta_range_min 9.87825 _pd_proc_info_datetime 2017-09-07T10:41:00 _pd_proc_ls_background_function ; GSAS Background function number 1 with 20 terms. Shifted Chebyshev function of 1st kind 1: 395.922 2: 128.091 3: -7.03946 4: 6.67325 5: -3.29283 6: 0.252425 7: -3.28895 8: 3.40089 9: 3.97722 10: -3.25194 11: -7.20781 12: -4.57777 13: 5.00053 14: 1.86540 15: -8.02642 16: -5.79388 17: 0.967461 18: -2.36138 19: 4.35414 20: -0.667179 ; _pd_proc_ls_peak_cutoff 0.00010 _pd_proc_ls_profile_function ; CW Profile function number 4 with 14 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 1127.450 #2(GV) = ******** #3(GW) = 2992.640 #4(GP) = 1256.950 #5(LX) = 46.702 #6(ptec) = 3.53 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0050 #11(H/L) = 0.0005 #12(eta) = 0.0000 #13(S400 ) = 0.0E+00 #14(S220 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0001 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0410 _pd_proc_ls_prof_wR_expected 0.0436 _pd_proc_ls_prof_wR_factor 0.0515 _pd_spec_mounting 'flat plate holder' _pd_spec_mount_mode reflection _pd_spec_shape irregular _refine_ls_goodness_of_fit_all 1.19 _refine_ls_matrix_type full _refine_ls_number_parameters 24 _refine_ls_number_restraints 0 _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.16 _reflns_number_total 22 _cod_data_source_file sk3674sup1.cif _cod_data_source_block I _cod_original_cell_volume 159.34(6) _cod_original_sg_symbol_H-M 'F m - 3 m' _cod_original_formula_sum 'Ce0.80 Ho0.1 Gd0.1 O1.9' _cod_database_code 2000026 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+1/2,+z 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_thermal_displace_type _atom_site_occupancy Ce CE1 0.0 0.0 0.0 0.00304 Uiso 0.8 Ho HO1 0.0 0.0 0.0 0.00304 Uiso 0.1 Gd GD1 0.0 0.0 0.0 0.00304 Uiso 0.1 O O1 0.25 0.25 0.25 0.00051 Uiso 0.95 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Ce 0.8 1.86264 International_Tables_Vol_C Gd 0.1 2.41960 International_Tables_Vol_C Ho 0.1 4.56796 International_Tables_Vol_C O 1.9 0.25080 International_Tables_Vol_C loop_ _diffrn_radiation_type _diffrn_radiation_wavelength 'Cu K\a' 1.5418 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 CE1 O1 1_555 . 4_555 70.529(10) n O1 CE1 O1 1_555 . 5_555 70.529(5) n O1 CE1 O1 1_555 . 6_555 70.529(5) n O1 CE1 O1 1_555 . 7_555 109.471(5) n O1 CE1 O1 1_555 . 8_555 109.471(10) n O1 CE1 O1 1_555 . 9_555 109.471(5) n O1 CE1 O1 1_555 . -1_555 180.0 n O1 CE1 O1 4_555 . 5_555 109.471(5) n O1 CE1 O1 4_555 . 6_555 109.471(5) n O1 CE1 O1 4_555 . 7_555 70.529(5) n O1 CE1 O1 4_555 . 8_555 180.0 n O1 CE1 O1 4_555 . 9_555 70.529(5) n O1 CE1 O1 4_555 . -1_555 109.471(10) n O1 CE1 O1 5_555 . 6_555 109.471(10) n O1 CE1 O1 5_555 . 7_555 70.529(10) n O1 CE1 O1 5_555 . 8_555 70.529(5) n O1 CE1 O1 5_555 . 9_555 180.0 n O1 CE1 O1 5_555 . -1_555 109.471(5) n O1 CE1 O1 6_555 . 7_555 180.0 n O1 CE1 O1 6_555 . 8_555 70.529(5) n O1 CE1 O1 6_555 . 9_555 70.529(10) n O1 CE1 O1 6_555 . -1_555 109.471(5) n O1 CE1 O1 7_555 . 8_555 109.471(5) n O1 CE1 O1 7_555 . 9_555 109.471(10) n O1 CE1 O1 7_555 . -1_555 70.529(5) n O1 CE1 O1 8_555 . 9_555 109.471(5) n O1 CE1 O1 8_555 . -1_555 70.529(10) n O1 CE1 O1 9_555 . -1_555 70.529(5) n O1 GD1 O1 1_555 . 4_555 70.529(10) n O1 GD1 O1 1_555 . 5_555 70.529(5) n O1 GD1 O1 1_555 . 6_555 70.529(5) n O1 GD1 O1 1_555 . 7_555 109.471(5) n O1 GD1 O1 1_555 . 8_555 109.471(10) n O1 GD1 O1 1_555 . 9_555 109.471(5) n O1 GD1 O1 1_555 . -1_555 180.0 n O1 GD1 O1 4_555 . 5_555 109.471(5) n O1 GD1 O1 4_555 . 6_555 109.471(5) n O1 GD1 O1 4_555 . 7_555 70.529(5) n O1 GD1 O1 4_555 . 8_555 180.0 n O1 GD1 O1 4_555 . 9_555 70.529(5) n O1 GD1 O1 4_555 . -1_555 109.471(10) n O1 GD1 O1 5_555 . 6_555 109.471(10) n O1 GD1 O1 5_555 . 7_555 70.529(10) n O1 GD1 O1 5_555 . 8_555 70.529(5) n O1 GD1 O1 5_555 . 9_555 180.0 n O1 GD1 O1 5_555 . -1_555 109.471(5) n O1 GD1 O1 6_555 . 7_555 180.0 n O1 GD1 O1 6_555 . 8_555 70.529(5) n O1 GD1 O1 6_555 . 9_555 70.529(10) n O1 GD1 O1 6_555 . -1_555 109.471(5) n O1 GD1 O1 7_555 . 8_555 109.471(5) n O1 GD1 O1 7_555 . 9_555 109.471(10) n O1 GD1 O1 7_555 . -1_555 70.529(5) n O1 GD1 O1 8_555 . 9_555 109.471(5) n O1 GD1 O1 8_555 . -1_555 70.529(10) n O1 GD1 O1 9_555 . -1_555 70.529(5) n O1 HO1 O1 1_555 . 4_555 70.529(10) n O1 HO1 O1 1_555 . 5_555 70.529(5) n O1 HO1 O1 1_555 . 6_555 70.529(5) n O1 HO1 O1 1_555 . 7_555 109.471(5) n O1 HO1 O1 1_555 . 8_555 109.471(10) n O1 HO1 O1 1_555 . 9_555 109.471(5) n O1 HO1 O1 1_555 . -1_555 180.0 n O1 HO1 O1 4_555 . 5_555 109.471(5) n O1 HO1 O1 4_555 . 6_555 109.471(5) n O1 HO1 O1 4_555 . 7_555 70.529(5) n O1 HO1 O1 4_555 . 8_555 180.0 n O1 HO1 O1 4_555 . 9_555 70.529(5) n O1 HO1 O1 4_555 . -1_555 109.471(10) n O1 HO1 O1 5_555 . 6_555 109.471(10) n O1 HO1 O1 5_555 . 7_555 70.529(10) n O1 HO1 O1 5_555 . 8_555 70.529(5) n O1 HO1 O1 5_555 . 9_555 180.0 n O1 HO1 O1 5_555 . -1_555 109.471(5) n O1 HO1 O1 6_555 . 7_555 180.0 n O1 HO1 O1 6_555 . 8_555 70.529(5) n O1 HO1 O1 6_555 . 9_555 70.529(10) n O1 HO1 O1 6_555 . -1_555 109.471(5) n O1 HO1 O1 7_555 . 8_555 109.471(5) n O1 HO1 O1 7_555 . 9_555 109.471(10) n O1 HO1 O1 7_555 . -1_555 70.529(5) n O1 HO1 O1 8_555 . 9_555 109.471(5) n O1 HO1 O1 8_555 . -1_555 70.529(10) n O1 HO1 O1 9_555 . -1_555 70.529(5) n CE1 O1 CE1 1_555 . 101_555 109.471(5) n CE1 O1 CE1 1_555 . 201_555 109.471(5) n CE1 O1 CE1 1_555 . 301_555 109.471(10) n CE1 O1 GD1 1_555 . 1_555 0.0 n CE1 O1 GD1 1_555 . 101_555 109.471(5) n CE1 O1 GD1 1_555 . 201_555 109.471(5) n CE1 O1 GD1 1_555 . 301_555 109.471(10) n CE1 O1 HO1 1_555 . 1_555 0.0 n CE1 O1 HO1 1_555 . 101_555 109.471(5) n CE1 O1 HO1 1_555 . 201_555 109.471(5) n CE1 O1 HO1 1_555 . 301_555 109.471(10) n CE1 O1 CE1 101_555 . 201_555 109.471(10) n CE1 O1 CE1 101_555 . 301_555 109.471(5) n CE1 O1 GD1 101_555 . 1_555 109.471(5) n CE1 O1 GD1 101_555 . 101_555 0.0 n CE1 O1 GD1 101_555 . 201_555 109.471(10) n CE1 O1 GD1 101_555 . 301_555 109.471(5) n CE1 O1 HO1 101_555 . 1_555 109.471(5) n CE1 O1 HO1 101_555 . 101_555 0.0 n CE1 O1 HO1 101_555 . 201_555 109.471(10) n CE1 O1 HO1 101_555 . 301_555 109.471(5) n CE1 O1 CE1 201_555 . 301_555 109.471(5) n CE1 O1 GD1 201_555 . 1_555 109.471(5) n CE1 O1 GD1 201_555 . 101_555 109.471(10) n CE1 O1 GD1 201_555 . 201_555 0.0 n CE1 O1 GD1 201_555 . 301_555 109.471(5) n CE1 O1 HO1 201_555 . 1_555 109.471(5) n CE1 O1 HO1 201_555 . 101_555 109.471(10) n CE1 O1 HO1 201_555 . 201_555 0.0 n CE1 O1 HO1 201_555 . 301_555 109.471(5) n CE1 O1 GD1 301_555 . 1_555 109.471(10) n CE1 O1 GD1 301_555 . 101_555 109.471(5) n CE1 O1 GD1 301_555 . 201_555 109.471(5) n CE1 O1 GD1 301_555 . 301_555 0.0 n CE1 O1 HO1 301_555 . 1_555 109.471(10) n CE1 O1 HO1 301_555 . 101_555 109.471(5) n CE1 O1 HO1 301_555 . 201_555 109.471(5) n CE1 O1 HO1 301_555 . 301_555 0.0 n GD1 O1 GD1 1_555 . 101_555 109.471(5) n GD1 O1 GD1 1_555 . 201_555 109.471(5) n GD1 O1 GD1 1_555 . 301_555 109.471(10) n GD1 O1 HO1 1_555 . 1_555 0.0 n GD1 O1 HO1 1_555 . 101_555 109.471(5) n GD1 O1 HO1 1_555 . 201_555 109.471(5) n GD1 O1 HO1 1_555 . 301_555 109.471(10) n GD1 O1 GD1 101_555 . 201_555 109.471(10) n GD1 O1 GD1 101_555 . 301_555 109.471(5) n GD1 O1 HO1 101_555 . 1_555 109.471(5) n GD1 O1 HO1 101_555 . 101_555 0.0 n GD1 O1 HO1 101_555 . 201_555 109.471(10) n GD1 O1 HO1 101_555 . 301_555 109.471(5) n GD1 O1 GD1 201_555 . 301_555 109.471(5) n GD1 O1 HO1 201_555 . 1_555 109.471(5) n GD1 O1 HO1 201_555 . 101_555 109.471(10) n GD1 O1 HO1 201_555 . 201_555 0.0 n GD1 O1 HO1 201_555 . 301_555 109.471(5) n GD1 O1 HO1 301_555 . 1_555 109.471(10) n GD1 O1 HO1 301_555 . 101_555 109.471(5) n GD1 O1 HO1 301_555 . 201_555 109.471(5) n GD1 O1 HO1 301_555 . 301_555 0.0 n HO1 O1 HO1 1_555 . 101_555 109.471(5) n HO1 O1 HO1 1_555 . 201_555 109.471(5) n HO1 O1 HO1 1_555 . 301_555 109.471(10) n HO1 O1 HO1 101_555 . 201_555 109.471(10) n HO1 O1 HO1 101_555 . 301_555 109.471(5) n HO1 O1 HO1 201_555 . 301_555 109.471(5) n 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_distance _geom_bond_publ_flag CE1 CE1 . 101_544 3.8335(4) n CE1 CE1 . 101_545 3.8335(4) n CE1 CE1 . 101_554 3.8335(4) n CE1 CE1 . 101_555 3.8335(4) n CE1 CE1 . 201_454 3.8335(4) n CE1 CE1 . 201_455 3.8335(4) n CE1 CE1 . 201_554 3.8335(4) n CE1 CE1 . 201_555 3.8335(4) n CE1 CE1 . 301_445 3.8335(5) n CE1 CE1 . 301_455 3.8335(5) n CE1 CE1 . 301_545 3.8335(5) n CE1 CE1 . 301_555 3.8335(5) n CE1 GD1 . 101_544 3.8335(4) n CE1 GD1 . 101_545 3.8335(4) n CE1 GD1 . 101_554 3.8335(4) n CE1 GD1 . 101_555 3.8335(4) n CE1 GD1 . 201_454 3.8335(4) n CE1 GD1 . 201_455 3.8335(4) n CE1 GD1 . 201_554 3.8335(4) n CE1 GD1 . 201_555 3.8335(4) n CE1 GD1 . 301_445 3.8335(5) n CE1 GD1 . 301_455 3.8335(5) n CE1 GD1 . 301_545 3.8335(5) n CE1 GD1 . 301_555 3.8335(5) n CE1 HO1 . 101_544 3.8335(4) n CE1 HO1 . 101_545 3.8335(4) n CE1 HO1 . 101_554 3.8335(4) n CE1 HO1 . 101_555 3.8335(4) n CE1 HO1 . 201_454 3.8335(4) n CE1 HO1 . 201_455 3.8335(4) n CE1 HO1 . 201_554 3.8335(4) n CE1 HO1 . 201_555 3.8335(4) n CE1 HO1 . 301_445 3.8335(5) n CE1 HO1 . 301_455 3.8335(5) n CE1 HO1 . 301_545 3.8335(5) n CE1 HO1 . 301_555 3.8335(5) n CE1 O1 . 1_555 2.3475(2) n CE1 O1 . 4_555 2.3475(2) n CE1 O1 . 5_555 2.3475(2) n CE1 O1 . 6_555 2.3475(2) n CE1 O1 . 7_555 2.3475(2) n CE1 O1 . 8_555 2.3475(2) n CE1 O1 . 9_555 2.3475(2) n CE1 O1 . -1_555 2.3475(2) n GD1 CE1 . 101_544 3.8335(4) n GD1 CE1 . 101_545 3.8335(4) n GD1 CE1 . 101_554 3.8335(4) n GD1 CE1 . 101_555 3.8335(4) n GD1 CE1 . 201_454 3.8335(4) n GD1 CE1 . 201_455 3.8335(4) n GD1 CE1 . 201_554 3.8335(4) n GD1 CE1 . 201_555 3.8335(4) n GD1 CE1 . 301_445 3.8335(5) n GD1 CE1 . 301_455 3.8335(5) n GD1 CE1 . 301_545 3.8335(5) n GD1 CE1 . 301_555 3.8335(5) n GD1 GD1 . 101_544 3.8335(4) n GD1 GD1 . 101_545 3.8335(4) n GD1 GD1 . 101_554 3.8335(4) n GD1 GD1 . 101_555 3.8335(4) n GD1 GD1 . 201_454 3.8335(4) n GD1 GD1 . 201_455 3.8335(4) n GD1 GD1 . 201_554 3.8335(4) n GD1 GD1 . 201_555 3.8335(4) n GD1 GD1 . 301_445 3.8335(5) n GD1 GD1 . 301_455 3.8335(5) n GD1 GD1 . 301_545 3.8335(5) n GD1 GD1 . 301_555 3.8335(5) n GD1 HO1 . 101_544 3.8335(4) n GD1 HO1 . 101_545 3.8335(4) n GD1 HO1 . 101_554 3.8335(4) n GD1 HO1 . 101_555 3.8335(4) n GD1 HO1 . 201_454 3.8335(4) n GD1 HO1 . 201_455 3.8335(4) n GD1 HO1 . 201_554 3.8335(4) n GD1 HO1 . 201_555 3.8335(4) n GD1 HO1 . 301_445 3.8335(5) n GD1 HO1 . 301_455 3.8335(5) n GD1 HO1 . 301_545 3.8335(5) n GD1 HO1 . 301_555 3.8335(5) n GD1 O1 . 1_555 2.3475(2) n GD1 O1 . 4_555 2.3475(2) n GD1 O1 . 5_555 2.3475(2) n GD1 O1 . 6_555 2.3475(2) n GD1 O1 . 7_555 2.3475(2) n GD1 O1 . 8_555 2.3475(2) n GD1 O1 . 9_555 2.3475(2) n GD1 O1 . -1_555 2.3475(2) n HO1 CE1 . 101_544 3.8335(4) n HO1 CE1 . 101_545 3.8335(4) n HO1 CE1 . 101_554 3.8335(4) n HO1 CE1 . 101_555 3.8335(4) n HO1 CE1 . 201_454 3.8335(4) n HO1 CE1 . 201_455 3.8335(4) n HO1 CE1 . 201_554 3.8335(4) n HO1 CE1 . 201_555 3.8335(4) n HO1 CE1 . 301_445 3.8335(5) n HO1 CE1 . 301_455 3.8335(5) n HO1 CE1 . 301_545 3.8335(5) n HO1 CE1 . 301_555 3.8335(5) n HO1 GD1 . 101_544 3.8335(4) n HO1 GD1 . 101_545 3.8335(4) n HO1 GD1 . 101_554 3.8335(4) n HO1 GD1 . 101_555 3.8335(4) n HO1 GD1 . 201_454 3.8335(4) n HO1 GD1 . 201_455 3.8335(4) n HO1 GD1 . 201_554 3.8335(4) n HO1 GD1 . 201_555 3.8335(4) n HO1 GD1 . 301_445 3.8335(5) n HO1 GD1 . 301_455 3.8335(5) n HO1 GD1 . 301_545 3.8335(5) n HO1 GD1 . 301_555 3.8335(5) n HO1 HO1 . 101_544 3.8335(4) n HO1 HO1 . 101_545 3.8335(4) n HO1 HO1 . 101_554 3.8335(4) n HO1 HO1 . 101_555 3.8335(4) n HO1 HO1 . 201_454 3.8335(4) n HO1 HO1 . 201_455 3.8335(4) n HO1 HO1 . 201_554 3.8335(4) n HO1 HO1 . 201_555 3.8335(4) n HO1 HO1 . 301_445 3.8335(5) n HO1 HO1 . 301_455 3.8335(5) n HO1 HO1 . 301_545 3.8335(5) n HO1 HO1 . 301_555 3.8335(5) n HO1 O1 . 1_555 2.3475(2) n HO1 O1 . 4_555 2.3475(2) n HO1 O1 . 5_555 2.3475(2) n HO1 O1 . 6_555 2.3475(2) n HO1 O1 . 7_555 2.3475(2) n HO1 O1 . 8_555 2.3475(2) n HO1 O1 . 9_555 2.3475(2) n HO1 O1 . -1_555 2.3475(2) n O1 CE1 . 1_555 2.3475(2) n O1 CE1 . 101_555 2.3475(2) n O1 CE1 . 201_555 2.3475(2) n O1 CE1 . 301_555 2.3475(2) n O1 GD1 . 1_555 2.3475(2) n O1 GD1 . 101_555 2.3475(2) n O1 GD1 . 201_555 2.3475(2) n O1 GD1 . 301_555 2.3475(2) n O1 HO1 . 1_555 2.3475(2) n O1 HO1 . 101_555 2.3475(2) n O1 HO1 . 201_555 2.3475(2) n O1 HO1 . 301_555 2.3475(2) n