#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:35:40 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1297 $
#$URL: svn://crystallography.net/testcod/cif/4/00/00/4000075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000075
loop_
_publ_author_name
'Achary, S. Nagabhusan'
'Sali, Sanjay K.'
'Kulkarni, Narendra K.'
'Krishna, P. Siva Ram'
'Shinde, Anil B.'
'Tyagi, Avesh K.'
_publ_section_title
;
 Intercalation/Deintercalation of Oxygen: A Sequential Evolution of Phases
 in Ce2O3/CeO2−ZrO2Pyrochlores
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5848
_journal_page_last               5859
_journal_paper_doi               10.1021/cm902450q
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'Ce2 Zr2 O7'
_chemical_formula_structural     'Ce2 Zr2 O7'
_chemical_formula_sum            'Ce2 O7 Zr2'
_chemical_formula_weight         574.67
_chemical_name_common            'Cerium zirconate'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2009-05-30T02:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-05-30T02:13  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.69238(33)
_cell_length_b                   10.69238
_cell_length_c                   10.69238
_cell_volume                     1222.43(4)
_computing_molecular_graphics    ATOMS62
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  Diffractometer
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.249
_diffrn_source                   Reactor
_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.
;
_exptl_crystal_density_diffrn    6.25
_pd_block_id                     2009-05-30T02:13|CE2ZR2O7|SNA|Dhruva
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'Gray black'
_pd_instr_location
' Dhruva Reseach Reactor, Bhabha Atomic Research Centre'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        138.6
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        2653
_pd_meas_scan_method             Step
_pd_phase_name                   'from F:/Ce2Zr2o7/Sali-2/70/gs2/CE2ZR2O7.EXP'
_pd_prep_pressure                1
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        137.9313
_pd_proc_2theta_range_min        5.3313
_pd_proc_info_datetime           2009-05-30T02:13:57
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    564.753     2:    102.612     3:   -2.74455     4:    19.3275    
      5:    3.25533     6:   -14.9943     7:   -8.45498     8:   -8.21002    
      9:   -1.41865    10:    14.1810    11:   -2.29047    12:   -3.22228    
     13:  -0.617707    14:   -4.90368    15:    6.40149    16:   0.317130    
;
_pd_proc_ls_peak_cutoff          0.00800
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   = 2349.250 #2(GV)   = -759.765 #3(GW)   =  467.026
 #4(LX)   =    0.000 #5(LY)   =   32.537 #6(trns) =    0.000
 #7(asym) =   6.0134 #8(shft) =  64.7621 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0080 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0533
_pd_proc_ls_prof_wR_expected     0.0359
_pd_proc_ls_prof_wR_factor       0.0714
_pd_proc_number_of_points        2653
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07167
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.675
_reflns_d_resolution_low         6.173
_reflns_limit_h_max              16
_reflns_limit_h_min              1
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             129
_cod_data_source_file            cm902450q_si_001.cif
_cod_data_source_block           CE2ZR2O7_publ
_cod_original_cell_volume        1222.43(11)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Ce2.00 O7 Zr2.00'
_cod_database_code               4000075
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
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+1/4,+y+1/4,-z
5 -z,+x+1/4,+y+1/4
6 +y+1/4,-z,+x+1/4
7 -z+1/4,+x+1/2,-y+3/4
8 -y+3/4,-z+1/4,+x+1/2
9 +y+1/2,-z+1/4,-x+3/4
10 -x+3/4,+y+1/2,-z+1/4
11 -z+1/4,-x+3/4,+y+1/2
12 +x+1/2,-y+3/4,-z+1/4
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y+1/4,+x+1/4,-z
17 -z,+y+1/4,+x+1/4
18 +x+1/4,-z,+y+1/4
19 -z+1/4,+y+1/2,-x+3/4
20 -x+3/4,-z+1/4,+y+1/2
21 +x+1/2,-z+1/4,-y+3/4
22 -y+3/4,+x+1/2,-z+1/4
23 -z+1/4,-y+3/4,+x+1/2
24 +y+1/2,-x+3/4,-z+1/4
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x+3/4,-y+3/4,+z
-5 +z,-x+3/4,-y+3/4
-6 -y+3/4,+z,-x+3/4
-7 +z+3/4,-x+1/2,+y+1/4
-8 +y+1/4,+z+3/4,-x+1/2
-9 -y+1/2,+z+3/4,+x+1/4
-10 +x+1/4,-y+1/2,+z+3/4
-11 +z+3/4,+x+1/4,-y+1/2
-12 -x+1/2,+y+1/4,+z+3/4
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y+3/4,-x+3/4,+z
-17 +z,-y+3/4,-x+3/4
-18 -x+3/4,+z,-y+3/4
-19 +z+3/4,-y+1/2,+x+1/4
-20 +x+1/4,+z+3/4,-y+1/2
-21 -x+1/2,+z+3/4,+y+1/4
-22 +y+1/4,-x+1/2,+z+3/4
-23 +z+3/4,+y+1/4,-x+1/2
-24 -y+1/2,+x+1/4,+z+3/4
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+1/4,+y+3/4,-z+1/2
105 -z,+x+3/4,+y+3/4
106 +y+1/4,-z+1/2,+x+3/4
107 -z+1/4,+x,-y+1/4
108 -y+3/4,-z+3/4,+x
109 +y+1/2,-z+3/4,-x+1/4
110 -x+3/4,+y,-z+3/4
111 -z+1/4,-x+1/4,+y
112 +x+1/2,-y+1/4,-z+3/4
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+1/4,+x+3/4,-z+1/2
117 -z,+y+3/4,+x+3/4
118 +x+1/4,-z+1/2,+y+3/4
119 -z+1/4,+y,-x+1/4
120 -x+3/4,-z+3/4,+y
121 +x+1/2,-z+3/4,-y+1/4
122 -y+3/4,+x,-z+3/4
123 -z+1/4,-y+1/4,+x
124 +y+1/2,-x+1/4,-z+3/4
-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+3/4,-y+1/4,+z+1/2
-105 +z,-x+1/4,-y+1/4
-106 -y+3/4,+z+1/2,-x+1/4
-107 +z+3/4,-x,+y+3/4
-108 +y+1/4,+z+1/4,-x
-109 -y+1/2,+z+1/4,+x+3/4
-110 +x+1/4,-y,+z+1/4
-111 +z+3/4,+x+3/4,-y
-112 -x+1/2,+y+3/4,+z+1/4
-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+3/4,-x+1/4,+z+1/2
-117 +z,-y+1/4,-x+1/4
-118 -x+3/4,+z+1/2,-y+1/4
-119 +z+3/4,-y,+x+3/4
-120 +x+1/4,+z+1/4,-y
-121 -x+1/2,+z+1/4,+y+3/4
-122 +y+1/4,-x,+z+1/4
-123 +z+3/4,+y+3/4,-x
-124 -y+1/2,+x+3/4,+z+1/4
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+3/4,+y+1/4,-z+1/2
205 -z+1/2,+x+1/4,+y+3/4
206 +y+3/4,-z,+x+3/4
207 -z+3/4,+x+1/2,-y+1/4
208 -y+1/4,-z+1/4,+x
209 +y,-z+1/4,-x+1/4
210 -x+1/4,+y+1/2,-z+3/4
211 -z+3/4,-x+3/4,+y
212 +x,-y+3/4,-z+3/4
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+3/4,+x+1/4,-z+1/2
217 -z+1/2,+y+1/4,+x+3/4
218 +x+3/4,-z,+y+3/4
219 -z+3/4,+y+1/2,-x+1/4
220 -x+1/4,-z+1/4,+y
221 +x,-z+1/4,-y+1/4
222 -y+1/4,+x+1/2,-z+3/4
223 -z+3/4,-y+3/4,+x
224 +y,-x+3/4,-z+3/4
-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+1/4,-y+3/4,+z+1/2
-205 +z+1/2,-x+3/4,-y+1/4
-206 -y+1/4,+z,-x+1/4
-207 +z+1/4,-x+1/2,+y+3/4
-208 +y+3/4,+z+3/4,-x
-209 -y,+z+3/4,+x+3/4
-210 +x+3/4,-y+1/2,+z+1/4
-211 +z+1/4,+x+1/4,-y
-212 -x,+y+1/4,+z+1/4
-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+1/4,-x+3/4,+z+1/2
-217 +z+1/2,-y+3/4,-x+1/4
-218 -x+1/4,+z,-y+1/4
-219 +z+1/4,-y+1/2,+x+3/4
-220 +x+3/4,+z+3/4,-y
-221 -x,+z+3/4,+y+3/4
-222 +y+3/4,-x+1/2,+z+1/4
-223 +z+1/4,+y+1/4,-x
-224 -y,+x+1/4,+z+1/4
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+3/4,+y+3/4,-z
305 -z+1/2,+x+3/4,+y+1/4
306 +y+3/4,-z+1/2,+x+1/4
307 -z+3/4,+x,-y+3/4
308 -y+1/4,-z+3/4,+x+1/2
309 +y,-z+3/4,-x+3/4
310 -x+1/4,+y,-z+1/4
311 -z+3/4,-x+1/4,+y+1/2
312 +x,-y+1/4,-z+1/4
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+3/4,+x+3/4,-z
317 -z+1/2,+y+3/4,+x+1/4
318 +x+3/4,-z+1/2,+y+1/4
319 -z+3/4,+y,-x+3/4
320 -x+1/4,-z+3/4,+y+1/2
321 +x,-z+3/4,-y+3/4
322 -y+1/4,+x,-z+1/4
323 -z+3/4,-y+1/4,+x+1/2
324 +y,-x+1/4,-z+1/4
-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+1/4,-y+1/4,+z
-305 +z+1/2,-x+1/4,-y+3/4
-306 -y+1/4,+z+1/2,-x+3/4
-307 +z+1/4,-x,+y+1/4
-308 +y+3/4,+z+1/4,-x+1/2
-309 -y,+z+1/4,+x+1/4
-310 +x+3/4,-y,+z+3/4
-311 +z+1/4,+x+3/4,-y+1/2
-312 -x,+y+3/4,+z+3/4
-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+1/4,-x+1/4,+z
-317 +z+1/2,-y+1/4,-x+3/4
-318 -x+1/4,+z+1/2,-y+3/4
-319 +z+1/4,-y,+x+1/4
-320 +x+3/4,+z+1/4,-y+1/2
-321 -x,+z+1/4,+y+1/4
-322 +y+3/4,-x,+z+3/4
-323 +z+1/4,+y+3/4,-x+1/2
-324 -y,+x+3/4,+z+3/4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ce Ce1 0.5 0.5 0.5 0.99797 Uani 0.00709 16
Zr Ce2 0.5 0.5 0.5 0.00203 Uani 0.00709 16
Zr Zr1 0.0 0.0 0.0 0.99797 Uani 0.01332 16
Ce Zr2 0.0 0.0 0.0 0.00203 Uani 0.01332 16
O O1 0.34322(20) 0.125 0.125 1.0 Uani 0.01759 48
O O2 0.375 0.375 0.375 1.0 Uani 0.01366 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Ce 16.0 0.4840 International_Tables_Vol_C
Zr 16.0 0.7160 International_Tables_Vol_C
O 56.0 0.5805 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce O1 114.972(26) 101_555 . 108_443 N
O1 Ce O1 114.972(26) 101_555 . 122_434 N
O1 Ce O1 180.0 101_555 . -101_544 N
O1 Ce O1 65.028(26) 101_555 . -108_545 N
O1 Ce O1 65.028(26) 101_555 . -122_554 N
O1 Ce O2 103.17(4) 101_555 . 1_555 N
O1 Ce O2 76.83(4) 101_555 . 4_556 N
O1 Ce O1 114.972(26) 108_443 . 122_434 N
O1 Ce O1 65.028(26) 108_443 . -101_544 N
O1 Ce O1 180.0 108_443 . -108_545 N
O1 Ce O1 65.028(26) 108_443 . -122_554 N
O1 Ce O2 103.17(4) 108_443 . 1_555 N
O1 Ce O2 76.83(4) 108_443 . 4_556 N
O1 Ce O1 65.028(26) 122_434 . -101_544 N
O1 Ce O1 65.028(26) 122_434 . -108_545 N
O1 Ce O1 180.0 122_434 . -122_554 N
O1 Ce O2 103.17(4) 122_434 . 1_555 N
O1 Ce O2 76.83(4) 122_434 . 4_556 N
O1 Ce O1 114.972(26) -101_544 . -108_545 N
O1 Ce O1 114.972(26) -101_544 . -122_554 N
O1 Ce O2 76.83(4) -101_544 . 1_555 N
O1 Ce O2 103.17(4) -101_544 . 4_556 N
O1 Ce O1 114.972(26) -108_545 . -122_554 N
O1 Ce O2 76.83(4) -108_545 . 1_555 N
O1 Ce O2 103.17(4) -108_545 . 4_556 N
O1 Ce O2 76.83(4) -122_554 . 1_555 N
O1 Ce O2 103.17(4) -122_554 . 4_556 N
O2 Ce O2 179.972 1_555 . 4_556 N
O2 Ce O2 179.972 1_555 . 4_556 N
O1 Zr O1 180.0 105_544 . 111_433 N
O1 Zr O1 101.09(6) 105_544 . 117_544 N
O1 Zr O1 78.91(6) 105_544 . 119_433 N
O1 Zr O1 101.09(6) 105_544 . 218_454 N
O1 Zr O1 78.91(6) 105_544 . 220_343 N
O1 Zr O1 78.91(6) 111_433 . 117_544 N
O1 Zr O1 101.09(6) 111_433 . 119_433 N
O1 Zr O1 78.91(6) 111_433 . 218_454 N
O1 Zr O1 101.09(6) 111_433 . 220_343 N
O1 Zr O1 180.0 117_544 . 119_433 N
O1 Zr O1 101.09(6) 117_544 . 218_454 N
O1 Zr O1 78.91(6) 117_544 . 220_343 N
O1 Zr O1 78.91(6) 119_433 . 218_454 N
O1 Zr O1 101.09(6) 119_433 . 220_343 N
O1 Zr O1 180.0 218_454 . 220_343 N
O1 Zr O1 180.0 105_544 . 111_433 N
O1 Zr O1 101.09(6) 105_544 . 117_544 N
O1 Zr O1 78.91(6) 105_544 . 119_433 N
O1 Zr O1 101.09(6) 105_544 . 218_454 N
O1 Zr O1 78.91(6) 105_544 . 220_343 N
O1 Zr O1 78.91(6) 111_433 . 117_544 N
O1 Zr O1 101.09(6) 111_433 . 119_433 N
O1 Zr O1 78.91(6) 111_433 . 218_454 N
O1 Zr O1 101.09(6) 111_433 . 220_343 N
O1 Zr O1 180.0 117_544 . 119_433 N
O1 Zr O1 101.09(6) 117_544 . 218_454 N
O1 Zr O1 78.91(6) 117_544 . 220_343 N
O1 Zr O1 78.91(6) 119_433 . 218_454 N
O1 Zr O1 101.09(6) 119_433 . 220_343 N
O1 Zr O1 180.0 218_454 . 220_343 N
Ce O1 Ce 96.86(7) -5_456 . 101_544 N
Ce O1 Zr 108.029(18) -5_465 . 4_555 N
Ce O1 Zr 108.029(18) -5_465 . 6_555 N
Ce O1 Zr 108.029(18) -5_455 . 4_555 N
Ce O1 Zr 108.029(18) -5_455 . 6_555 N
Ce O1 Zr 108.029(18) 101_544 . 4_555 N
Ce O1 Zr 108.029(18) 101_544 . 6_555 N
Ce O1 Zr 108.029(18) 101_544 . 4_555 N
Ce O1 Zr 108.029(18) 101_544 . 6_555 N
Zr O1 Zr 124.39(10) 4_555 . 6_555 N
Zr O1 Zr 0.0 4_555 . 4_555 N
Zr O1 Zr 124.39(10) 4_555 . 6_555 N
Zr O1 Zr 124.39(10) 6_555 . 4_555 N
Zr O1 Zr 0.0 6_555 . 6_555 N
Zr O1 Zr 124.39(10) 4_555 . 6_555 N
Ce O2 Ce 109.4712(24) 1_555 . -4_555 N
Ce O2 Ce 109.4712(12) 1_555 . -5_456 N
Ce O2 Ce 109.4712(12) 1_555 . -6_546 N
Ce O2 Ce 0.0 1_555 . 1_555 N
Ce O2 Ce 109.4712(24) 1_555 . -4_654 N
Ce O2 Ce 109.4712(12) 1_555 . -5_555 N
Ce O2 Ce 109.4712(12) 1_555 . -6_645 N
Ce O2 Ce 109.4712(12) -4_555 . -5_456 N
Ce O2 Ce 109.4712(12) -4_555 . -6_546 N
Ce O2 Ce 109.4712(24) -4_654 . 1_555 N
Ce O2 Ce 0.0 -4_654 . -4_654 N
Ce O2 Ce 109.4712(12) -4_654 . -5_555 N
Ce O2 Ce 109.4712(12) -4_654 . -6_645 N
Ce O2 Ce 109.4712(24) -5_456 . -6_546 N
Ce O2 Ce 109.4712(12) -5_555 . 1_555 N
Ce O2 Ce 109.4712(12) -5_555 . -4_654 N
Ce O2 Ce 0.0 -5_555 . -5_555 N
Ce O2 Ce 109.4712(24) -5_555 . -6_645 N
Ce O2 Ce 109.4712(12) -6_645 . 1_555 N
Ce O2 Ce 109.4712(12) -6_645 . -4_654 N
Ce O2 Ce 109.4712(24) -6_645 . -5_555 N
Ce O2 Ce 0.0 -6_645 . -6_645 N
Ce O2 Ce 109.4712(24) 1_555 . -4_654 N
Ce O2 Ce 109.4712(12) 1_555 . -5_555 N
Ce O2 Ce 109.4712(12) 1_555 . -6_645 N
Ce O2 Ce 109.4712(12) -4_654 . -5_555 N
Ce O2 Ce 109.4712(12) -4_654 . -6_645 N
Ce O2 Ce 109.4712(24) -5_555 . -6_645 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce Ce 3.78033(12) . 4_556 N
Ce Ce 3.78033(8) . 5_655 N
Ce Ce 3.78033(8) . 6_565 N
Ce Ce 3.78033(12) . -4_555 N
Ce Ce 3.78033(8) . -5_555 N
Ce Ce 3.78033(8) . -6_555 N
Ce Ce 3.78033(12) . 4_556 N
Ce Ce 3.78033(8) . 5_655 N
Ce Ce 3.78033(8) . 6_565 N
Ce Ce 3.78033(12) . -4_555 N
Ce Ce 3.78033(8) . -5_555 N
Ce Ce 3.78033(8) . -6_555 N
Ce Zr 3.78033(8) . 7_555 N
Ce Zr 3.78033(12) . 8_555 N
Ce Zr 3.78033(8) . 9_555 N
Ce Zr 3.78033(8) . 10_555 N
Ce Zr 3.78033(12) . 11_555 N
Ce Zr 3.78033(8) . 12_555 N
Ce Zr 3.78033(8) . 7_555 N
Ce Zr 3.78033(12) . 8_555 N
Ce Zr 3.78033(8) . 9_555 N
Ce Zr 3.78033(8) . 10_555 N
Ce Zr 3.78033(12) . 11_555 N
Ce Zr 3.78033(8) . 12_555 N
Ce O1 2.5264(14) . 101_555 N
Ce O1 2.5264(14) . 108_555 N
Ce O1 2.5264(14) . 122_555 N
Ce O1 2.5264(14) . -101_644 N
Ce O1 2.5264(14) . -108_545 N
Ce O1 2.5264(14) . -122_554 N
Ce O2 2.31497(5) . 1_555 N
Ce O2 2.31497(5) . 4_556 N
Ce Ce 3.78033(12) . 4_556 N
Ce Ce 3.78033(8) . 5_655 N
Ce Ce 3.78033(8) . 6_565 N
Ce Ce 3.78033(12) . -4_555 N
Ce Ce 3.78033(8) . -5_555 N
Ce Ce 3.78033(8) . -6_555 N
Ce Zr 3.78033(8) . 7_555 N
Ce Zr 3.78033(12) . 8_555 N
Ce Zr 3.78033(8) . 9_555 N
Ce Zr 3.78033(8) . 10_555 N
Ce Zr 3.78033(12) . 11_555 N
Ce Zr 3.78033(8) . 12_555 N
Ce O1 2.5264(14) . 101_555 N
Ce O1 2.5264(14) . 108_555 N
Ce O1 2.5264(14) . 122_555 N
Ce O1 2.5264(14) . -101_644 N
Ce O1 2.5264(14) . -108_545 N
Ce O1 2.5264(14) . -122_554 N
Ce O2 2.31497(5) . 1_555 N
Ce O2 2.31497(5) . 4_556 N
Zr Ce 3.78033(8) . 7_545 N
Zr Ce 3.78033(12) . 8_554 N
Zr Ce 3.78033(8) . 9_455 N
Zr Ce 3.78033(8) . 10_545 N
Zr Ce 3.78033(12) . 11_554 N
Zr Ce 3.78033(8) . 12_455 N
Zr Zr 3.78033(12) . 4_555 N
Zr Zr 3.78033(8) . 5_555 N
Zr Zr 3.78033(8) . 6_555 N
Zr Zr 3.78033(12) . -4_445 N
Zr Zr 3.78033(8) . -5_544 N
Zr Zr 3.78033(8) . -6_454 N
Zr O1 2.1369(10) . 105_544 N
Zr O1 2.1369(10) . 111_555 N
Zr O1 2.1369(10) . 117_544 N
Zr O1 2.1369(10) . 119_555 N
Zr O1 2.1369(10) . 218_454 N
Zr O1 2.1369(10) . 220_555 N
Zr Ce 3.78033(8) . 7_545 N
Zr Ce 3.78033(12) . 8_554 N
Zr Ce 3.78033(8) . 9_455 N
Zr Ce 3.78033(8) . 10_545 N
Zr Ce 3.78033(12) . 11_554 N
Zr Ce 3.78033(8) . 12_455 N
Zr Ce 3.78033(8) . 7_545 N
Zr Ce 3.78033(12) . 8_554 N
Zr Ce 3.78033(8) . 9_455 N
Zr Ce 3.78033(8) . 10_545 N
Zr Ce 3.78033(12) . 11_554 N
Zr Ce 3.78033(8) . 12_455 N
Zr Zr 3.78033(12) . 4_555 N
Zr Zr 3.78033(8) . 5_555 N
Zr Zr 3.78033(8) . 6_555 N
Zr Zr 3.78033(12) . -4_445 N
Zr Zr 3.78033(8) . -5_544 N
Zr Zr 3.78033(8) . -6_454 N
Zr Zr 3.78033(12) . 4_555 N
Zr Zr 3.78033(8) . 5_555 N
Zr Zr 3.78033(8) . 6_555 N
Zr Zr 3.78033(12) . -4_445 N
Zr Zr 3.78033(8) . -5_544 N
Zr Zr 3.78033(8) . -6_454 N
Zr O1 2.1369(10) . 105_544 N
Zr O1 2.1369(10) . 111_555 N
Zr O1 2.1369(10) . 117_544 N
Zr O1 2.1369(10) . 119_555 N
Zr O1 2.1369(10) . 218_454 N
Zr O1 2.1369(10) . 220_555 N
O1 Ce 2.5264(14) . -5_555 N
O1 Ce 2.5264(14) . 101_544 N
O1 Ce 2.5264(14) . -5_555 N
O1 Ce 2.5264(14) . 101_544 N
O1 Zr 2.1369(10) . 4_555 N
O1 Zr 2.1369(10) . 6_555 N
O1 Zr 2.1369(10) . 4_555 N
O1 Zr 2.1369(10) . 6_555 N
O2 Ce 2.31497(5) . 1_555 N
O2 Ce 2.31497(5) . -4_555 N
O2 Ce 2.31497(5) . -5_555 N
O2 Ce 2.31497(5) . -6_555 N
O2 Ce 2.31497(5) . 1_555 N
O2 Ce 2.31497(5) . -4_555 N
O2 Ce 2.31497(5) . -5_555 N
O2 Ce 2.31497(5) . -6_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
453.0 0.002208 453.77615 453.77615
479.0 0.002088 452.98801 452.98801
464.0 0.002155 452.25482 452.25482
434.0 0.002304 451.57492 451.57492
452.0 0.002212 450.94650 450.94650
467.0 0.002141 450.36798 450.36798
455.0 0.002198 449.83792 449.83792
453.0 0.002208 449.35458 449.35458
468.0 0.002137 448.91647 448.91647
468.0 0.002137 448.52216 448.52216
464.0 0.002155 448.17007 448.17007
449.0 0.002227 447.85876 447.85876
445.0 0.002247 447.58682 447.58682
466.0 0.002146 447.35294 447.35294
470.0 0.002128 447.15573 447.15573
445.0 0.002247 446.99384 446.99384
432.0 0.002315 446.86615 446.86615
444.0 0.002252 446.77103 446.77103
454.0 0.002203 446.70761 446.70761
462.0 0.002165 446.67441 446.67441
452.0 0.002212 446.67047 446.67047
441.0 0.002268 446.69443 446.69443
446.0 0.002242 446.74530 446.74530
430.0 0.002326 446.82190 446.82190
422.0 0.002370 446.92313 446.92313
445.0 0.002247 447.04794 447.04794
460.0 0.002174 447.19543 447.19543
423.0 0.002364 447.36450 447.36450
422.0 0.002370 447.55399 447.55399
427.0 0.002342 447.76331 447.76331
426.0 0.002347 447.99121 447.99121
442.0 0.002262 448.23679 448.23679
425.0 0.002353 448.49939 448.49939
434.0 0.002304 448.77792 448.77792
457.0 0.002188 449.07153 449.07153
446.0 0.002242 449.37949 449.37949
436.0 0.002294 449.70102 449.70102
470.0 0.002128 450.03528 450.03528
469.0 0.002132 450.38135 450.38135
416.0 0.002404 450.73877 450.73877
423.0 0.002364 451.10666 451.10666
452.0 0.002212 451.48419 451.48419
461.0 0.002169 451.87088 451.87088
450.0 0.002222 452.26587 452.26587
439.0 0.002278 452.66873 452.66873
445.0 0.002247 453.07858 453.07858
463.0 0.002160 453.49493 453.49493
472.0 0.002119 453.91718 453.91718
462.0 0.002165 454.34470 454.34470
459.0 0.002179 454.77692 454.77692
446.0 0.002242 455.21332 455.21332
434.0 0.002304 455.65341 455.65341
445.0 0.002247 456.09659 456.09659
469.0 0.002132 456.54230 456.54230
468.0 0.002137 456.99023 456.99023
465.0 0.002151 457.43970 457.43970
480.0 0.002083 457.89044 457.89044
472.0 0.002119 458.34183 458.34183
442.0 0.002262 458.79358 458.79358
429.0 0.002331 459.24515 459.24515
441.0 0.002268 459.69629 459.69629
445.0 0.002247 460.14636 460.14636
455.0 0.002198 460.59528 460.59528
462.0 0.002165 461.04248 461.04248
456.0 0.002193 461.48767 461.48767
443.0 0.002257 461.93057 461.93057
451.0 0.002217 462.37070 462.37070
463.0 0.002160 462.80783 462.80783
462.0 0.002165 463.24173 463.24173
465.0 0.002151 463.67191 463.67191
496.0 0.002016 464.09839 464.09839
485.0 0.002062 464.52060 464.52060
459.0 0.002179 464.93842 464.93842
472.0 0.002119 465.35153 465.35153
448.0 0.002232 465.75983 465.75983
438.0 0.002283 466.16302 466.16302
440.0 0.002273 466.56079 466.56079
443.0 0.002257 466.95306 466.95306
489.0 0.002045 467.33957 467.33957
469.0 0.002132 467.72006 467.72006
438.0 0.002283 468.09445 468.09445
463.0 0.002160 468.46259 468.46259
438.0 0.002283 468.82422 468.82422
426.0 0.002347 469.17929 469.17929
451.0 0.002217 469.52759 469.52759
479.0 0.002088 469.86890 469.86890
474.0 0.002110 470.20334 470.20334
444.0 0.002252 470.53055 470.53055
443.0 0.002257 470.85049 470.85049
470.0 0.002128 471.16309 471.16309
445.0 0.002247 471.46811 471.46811
449.0 0.002227 471.76559 471.76559
466.0 0.002146 472.05545 472.05545
470.0 0.002128 472.33762 473.46887
500.0 0.002000 472.61188 474.00815
500.0 0.002000 472.87839 474.71060
466.0 0.002146 473.13693 475.70172
446.0 0.002242 473.38748 477.17871
471.0 0.002123 473.62994 479.43140
465.0 0.002151 473.86450 482.85785
468.0 0.002137 474.09079 487.96411
501.0 0.001996 474.30902 495.33932
493.0 0.002028 474.51910 505.59164
522.0 0.001916 474.72101 519.23840
573.0 0.001745 474.91473 536.54822
594.0 0.001684 475.10022 557.35028
599.0 0.001669 475.27756 580.85620
649.0 0.001541 475.44675 605.56921
729.0 0.001372 475.60764 629.35492
784.0 0.001276 475.76044 649.67084
798.0 0.001253 475.90503 663.90338
833.0 0.001200 476.04153 669.84045
846.0 0.001182 476.16995 666.28455
812.0 0.001232 476.29028 653.54950
812.0 0.001232 476.40240 633.45184
790.0 0.001266 476.50662 608.77643
728.0 0.001374 476.60284 582.55841
663.0 0.001508 476.69113 557.47473
620.0 0.001613 476.77151 535.45636
562.0 0.001779 476.84409 517.54218
511.0 0.001957 476.90891 503.94772
496.0 0.002016 476.96588 494.28162
482.0 0.002075 477.01529 487.81650
481.0 0.002079 477.05710 483.73087
469.0 0.002132 477.09137 481.27658
439.0 0.002278 477.11807 479.86133
457.0 0.002188 477.13751 479.06479
479.0 0.002088 477.14951 478.61423
466.0 0.002146 477.15436 478.34695
438.0 0.002283 477.15198 478.17212
453.0 0.002208 477.14252 477.14252
463.0 0.002160 477.12607 477.12607
472.0 0.002119 477.10272 477.10272
500.0 0.002000 477.07248 477.07248
465.0 0.002151 477.03561 477.03561
448.0 0.002232 476.99203 476.99203
484.0 0.002066 476.94189 476.94189
508.0 0.001969 476.88528 476.88528
489.0 0.002045 476.82236 476.82236
449.0 0.002227 476.75314 476.75314
443.0 0.002257 476.67780 476.67780
484.0 0.002066 476.59631 476.59631
481.0 0.002079 476.50897 476.50897
464.0 0.002155 476.41574 476.41574
459.0 0.002179 476.31677 476.31677
442.0 0.002262 476.21207 476.21207
452.0 0.002212 476.10199 476.10199
480.0 0.002083 475.98636 475.98636
485.0 0.002062 475.86551 475.86551
454.0 0.002203 475.73944 475.73944
468.0 0.002137 475.60822 475.60822
468.0 0.002137 475.47208 475.47208
417.0 0.002398 475.33109 475.33109
425.0 0.002353 475.18524 475.18524
468.0 0.002137 475.03485 475.03485
484.0 0.002066 474.87991 474.87991
455.0 0.002198 474.72055 474.72055
438.0 0.002283 474.55692 474.55692
468.0 0.002137 474.38919 474.38919
497.0 0.002012 474.21732 474.21732
474.0 0.002110 474.04153 474.04153
453.0 0.002208 473.86194 473.86194
458.0 0.002183 473.67862 473.67862
469.0 0.002132 473.49164 473.49164
457.0 0.002188 473.30127 473.30127
450.0 0.002222 473.10757 473.10757
467.0 0.002141 472.91058 472.91058
489.0 0.002045 472.71054 472.71054
476.0 0.002101 472.50751 472.50751
457.0 0.002188 472.30151 472.30151
443.0 0.002257 472.09277 472.09277
442.0 0.002262 471.88138 471.88138
462.0 0.002165 471.66760 471.66760
453.0 0.002208 471.45120 471.45120
443.0 0.002257 471.23267 471.23267
457.0 0.002188 471.01190 471.01190
435.0 0.002299 470.78909 470.78909
452.0 0.002212 470.56427 470.56427
475.0 0.002105 470.33768 470.33768
435.0 0.002299 470.10941 470.10941
427.0 0.002342 469.87943 469.87943
452.0 0.002212 469.64795 469.64795
464.0 0.002155 469.41519 469.41519
450.0 0.002222 469.18112 469.18112
456.0 0.002193 468.94589 468.94589
460.0 0.002174 468.70972 468.70972
449.0 0.002227 468.47244 468.47244
456.0 0.002193 468.23444 468.23444
471.0 0.002123 467.99576 467.99576
475.0 0.002105 467.75644 467.75644
466.0 0.002146 467.51657 467.51657
459.0 0.002179 467.27634 467.27634
461.0 0.002169 467.03589 467.03589
469.0 0.002132 466.79514 466.79514
466.0 0.002146 466.55444 466.55444
431.0 0.002320 466.31372 466.31372
431.0 0.002320 466.07312 466.07312
467.0 0.002141 465.83279 465.83279
482.0 0.002075 465.59271 465.59271
490.0 0.002041 465.35315 465.35315
473.0 0.002114 465.11407 465.11407
449.0 0.002227 464.87567 464.87567
466.0 0.002146 464.63788 464.63788
477.0 0.002096 464.40106 464.40106
453.0 0.002208 464.16510 464.16510
425.0 0.002353 463.93015 463.93015
451.0 0.002217 463.69629 463.69629
460.0 0.002174 463.46359 463.46359
456.0 0.002193 463.23227 463.23227
477.0 0.002096 463.00226 463.00226
484.0 0.002066 462.77374 462.77374
481.0 0.002079 462.54663 462.54663
481.0 0.002079 462.32129 462.32129
483.0 0.002070 462.09763 462.09763
477.0 0.002096 461.87579 461.87579
466.0 0.002146 461.65579 461.65579
463.0 0.002160 461.43784 461.43784
477.0 0.002096 461.22198 461.22198
466.0 0.002146 461.00812 461.00812
463.0 0.002160 460.79651 460.79651
479.0 0.002088 460.58719 460.58719
441.0 0.002268 460.38025 460.38025
433.0 0.002309 460.17572 460.17572
464.0 0.002155 459.97363 459.97363
471.0 0.002123 459.77423 459.77423
470.0 0.002128 459.57736 459.57736
463.0 0.002160 459.38333 459.38333
461.0 0.002169 459.19196 459.19196
476.0 0.002101 459.00354 459.00354
477.0 0.002096 458.81796 458.81796
471.0 0.002123 458.63544 458.63544
468.0 0.002137 458.45590 458.45590
455.0 0.002198 458.27951 458.27951
464.0 0.002155 458.10626 458.10626
483.0 0.002070 457.93622 457.93622
479.0 0.002088 457.76953 457.76953
463.0 0.002160 457.60614 457.60614
468.0 0.002137 457.44617 457.44617
488.0 0.002049 457.28961 457.28961
487.0 0.002053 457.13657 457.13657
474.0 0.002110 456.98715 456.98715
471.0 0.002123 456.84131 457.90182
485.0 0.002062 456.69901 457.89728
495.0 0.002020 456.56058 457.94815
471.0 0.002123 456.42581 458.09433
458.0 0.002183 456.29492 458.40829
487.0 0.002053 456.16785 459.01364
495.0 0.002020 456.04462 460.10895
489.0 0.002045 455.92542 461.99115
481.0 0.002079 455.81006 465.06815
472.0 0.002119 455.69888 469.84830
471.0 0.002123 455.59161 476.88702
480.0 0.002083 455.48846 486.68326
497.0 0.002012 455.38950 499.52405
510.0 0.001961 455.29462 515.30316
515.0 0.001942 455.20395 533.35968
515.0 0.001942 455.11758 552.39624
515.0 0.001942 455.03540 570.53900
512.0 0.001953 454.95758 585.57623
498.0 0.002008 454.88400 595.34674
486.0 0.002058 454.81485 598.22180
493.0 0.002028 454.75003 593.60394
502.0 0.001992 454.68954 582.21033
503.0 0.001988 454.63351 565.85596
493.0 0.002028 454.58200 546.86371
476.0 0.002101 454.53488 527.48737
477.0 0.002096 454.49231 509.53369
486.0 0.002058 454.45422 494.17819
491.0 0.002037 454.42068 481.94479
508.0 0.001969 454.39166 472.81146
493.0 0.002028 454.36731 466.38980
465.0 0.002151 454.34744 462.11584
469.0 0.002132 454.33218 459.40607
457.0 0.002188 454.32159 457.75436
468.0 0.002137 454.31555 456.77307
507.0 0.001972 454.31415 456.19348
509.0 0.001965 454.31741 455.84439
477.0 0.002096 454.32529 455.62436
464.0 0.002155 454.33789 454.33789
482.0 0.002075 454.35519 454.35519
464.0 0.002155 454.37711 454.37711
468.0 0.002137 454.40372 454.40372
487.0 0.002053 454.43503 454.43503
473.0 0.002114 454.47101 454.47101
461.0 0.002169 454.51172 454.51172
457.0 0.002188 454.55704 454.55704
463.0 0.002160 454.60715 454.60715
482.0 0.002075 454.66187 454.66187
489.0 0.002045 454.72134 454.72134
472.0 0.002119 454.78546 454.78546
452.0 0.002212 454.85434 454.85434
469.0 0.002132 454.92776 454.92776
478.0 0.002092 455.00598 455.00598
463.0 0.002160 455.08890 455.08890
452.0 0.002212 455.17639 455.17639
471.0 0.002123 455.26859 455.26859
467.0 0.002141 455.36542 455.36542
453.0 0.002208 455.46692 455.46692
490.0 0.002041 455.57297 455.57297
467.0 0.002141 455.68372 455.68372
439.0 0.002278 455.79907 455.79907
472.0 0.002119 455.91891 455.91891
488.0 0.002049 456.04349 456.04349
480.0 0.002083 456.17252 461.14438
481.0 0.002079 456.30618 461.71069
501.0 0.001996 456.44431 462.34216
493.0 0.002028 456.58698 463.05469
469.0 0.002132 456.73416 463.87451
474.0 0.002110 456.88586 464.84869
518.0 0.001931 457.04199 466.06561
505.0 0.001980 457.20251 467.69208
491.0 0.002037 457.36755 470.03571
526.0 0.001901 457.53690 473.63931
522.0 0.001916 457.71069 479.40988
509.0 0.001965 457.88879 488.76559
517.0 0.001934 458.07129 503.76315
548.0 0.001825 458.25806 527.13190
596.0 0.001678 458.44916 562.12177
628.0 0.001592 458.64453 612.07050
664.0 0.001506 458.84402 679.65033
751.0 0.001332 459.04788 765.85687
832.0 0.001202 459.25586 868.93427
919.0 0.001088 459.46802 983.54767
1015.0 0.000985 459.68423 1100.54321
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772.0 0.001295 663.99072 759.15491
759.0 . . .
