#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:24:54 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062913.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_7062913
loop_
_publ_author_name
'Assi, Navid'
'Lahoud, Christophe'
'Brázda, Petr'
'Zákutná, Dominika'
'Rainer, Daniel N.'
'Hraníček, Jakub'
'Rohlíček, Jan'
'Tyrpekl, Václav'
_publ_section_title
;
 Hydrothermal conversion of cerium oxalate to CeO2: a parade of oxalate
 and water coordination modes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1071
_journal_page_last               1075
_journal_paper_doi               10.1039/D3NJ04635D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C6 H4 Ce2 O17'
_chemical_formula_weight         628.3
_chemical_name_common            'cerium oxalate hydrate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                92.91(4)
_cell_angle_beta                 90.58(4)
_cell_angle_gamma                112.95(4)
_cell_formula_units_Z            4
_cell_length_a                   10.50(1)
_cell_length_b                   11.77(1)
_cell_length_c                   12.97(1)
_cell_measurement_reflns_used    57374
_cell_measurement_temperature    150
_cell_measurement_theta_max      1.01
_cell_measurement_theta_min      0.09
_cell_volume                     1473(2)
_computing_cell_refinement
;
PETS2 (Palatinus, L., et al. Acta Crystallogr. B 2019)
Optical distortions in PETS2 (Brazda, P., et al IUCrJ 2022) 
;
_computing_data_collection
;
;
_computing_data_reduction
;
PETS2 (Palatinus, L., et al. Acta Crystallogr. B 2019).
;
_computing_structure_refinement
;
Jana2006 (Petricek et al., 2014). Dynamical refinement (Palatinus, L. et al.
 2015).
;
_computing_structure_solution
;
Superflip (Palatinus et al., 2007).
;
_diffrn_ambient_temperature      150
_diffrn_detector
;
ASI Cheetah Medipix3 direct detection camera
;
_diffrn_detector_area_resol_mean 512.512
_diffrn_measured_fraction_theta_full 0.26
_diffrn_measured_fraction_theta_max 0.26
_diffrn_measurement_device       TEM
_diffrn_measurement_device_type  'Tecnai G2 20'
_diffrn_measurement_method
;
3D ED
;
_diffrn_measurement_specimen_support
;
Cu grid with carbon foil
;
_diffrn_radiation_probe          electron
_diffrn_radiation_source         LaB6
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47982
_diffrn_reflns_reduction_process 'data integration with PETS2'
_diffrn_reflns_theta_full        1.01
_diffrn_reflns_theta_max         1.01
_diffrn_reflns_theta_min         0.06
_diffrn_source                   'electron microscope'
_diffrn_source_voltage           200
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.8315
_exptl_crystal_description
;
irregular shape, rough average from nine crystals
;
_exptl_crystal_F_000             342.548
_exptl_crystal_size_max          0.0010
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0001
_refine_diff_density_max         3.04
_refine_diff_density_min         -3.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.0000
_refine_ls_goodness_of_fit_ref   3.4696
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    206
_refine_ls_number_parameters     521
_refine_ls_number_reflns         42023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.1305
_refine_ls_shift/su_max          0.1664
_refine_ls_shift/su_mean         0.0221
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                30910
_reflns_number_total             42023
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d3nj04635d2.cif
_cod_data_source_block           I_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7062910--7062913.cif.'
_cod_original_cell_volume        1474
_cod_database_code               7062913
_jana_m40_file
;
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Ce1       1  2     1.000000 0.512136-0.030340 0.249777
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Ce2       1  2     1.000000 0.946831 0.045985 0.252490
 0.012803 0.018384 0.053207 0.004851 0.005702 0.004659      0111111111
Ce3       1  2     1.000000 0.733091 0.506577 0.217561
 0.014855 0.012330 0.009837 0.003532 0.002608 0.001955      0111111111
Ce4       1  2     1.000000 0.765240 0.494131-0.282439
 0.012633 0.014993 0.011167 0.003744-0.000354 0.000209      0111111111
C1a       2  2     1.000000 0.828529 0.556900 0.470266
 0.013794 0.033774 0.017747 0.001045 0.000675 0.003973      0111111111
C2a       2  2     1.000000 0.673622 0.459507 0.467128
 0.013794 0.033774 0.017747 0.001045 0.000675 0.003973      0111000000
O1a       3  2     1.000000 0.890324 0.591764 0.556390
 0.013794 0.033774 0.017747 0.001045 0.000675 0.003973      0111000000
O2a       3  2     1.000000 0.874464 0.599146 0.385668
 0.013794 0.033774 0.017747 0.001045 0.000675 0.003973      0111000000
O3a       3  2     1.000000 0.627360 0.413809 0.551724
 0.013794 0.033774 0.017747 0.001045 0.000675 0.003973      0111000000
O4a       3  2     1.000000 0.609501 0.439858 0.383054
 0.013794 0.033774 0.017747 0.001045 0.000675 0.003973      0111000000
C1b       2  2     1.000000 0.728870 0.557551-0.032030
 0.030184 0.026708 0.017861 0.015653 0.002109 0.002380      0111111111
C2b       2  2     1.000000 0.784969 0.452393-0.029383
 0.030184 0.026708 0.017861 0.015653 0.002109 0.002380      0111000000
O1b       3  2     1.000000 0.691089 0.590677 0.051376
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O2b       3  2     1.000000 0.729444 0.600877-0.116674
 0.030184 0.026708 0.017861 0.015653 0.002109 0.002380      0111000000
O3b       3  2     1.000000 0.796052 0.411857 0.055440
 0.030184 0.026708 0.017861 0.015653 0.002109 0.002380      0111000000
O4b       3  2     1.000000 0.815551 0.417470-0.116364
 0.030184 0.026708 0.017861 0.015653 0.002109 0.002380      0111000000
C1c       2  2     1.000000 0.577262 0.054959 0.503402
 0.033952 0.038347 0.015519 0.002176 0.005344-0.002102      0111111111
O1c       3  2     1.000000 0.620437 0.107073 0.588165
 0.033952 0.038347 0.015519 0.002176 0.005344-0.002102      0111000000
O2c       3  2     1.000000 0.635068 0.073348 0.418349
 0.033952 0.038347 0.015519 0.002176 0.005344-0.002102      0111000000
C1d       2  2     1.000000 0.478312 0.056183 0.009801
 0.031474 0.024673 0.020379 0.010077-0.001504 0.004246      0111111111
O1d       3  2     1.000000 0.473525 0.090059 0.101091
 0.031474 0.024673 0.020379 0.010077-0.001504 0.004246      0111000000
O2d       3  2     1.000000 0.453028 0.100917-0.070912
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C1e       2  2     1.000000 0.530090-0.314026 0.247924
 0.008160 0.010300 0.029751 0.000395 0.001233 0.003187      0111111111
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O3e       3  2     1.000000 0.770732-0.266098 0.246003
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O4e       3  2     1.000000 0.704113-0.108721 0.262304
 0.008160 0.010300 0.029751 0.000395 0.001233 0.003187      0111000000
C1f       2  2     1.000000 0.934712 0.326398 0.244487
 0.012596 0.014344 0.032207 0.005645-0.001135 0.000660      0111111111
C2f       2  2     1.000000 0.784232 0.240206 0.237435
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O3g       3  2     1.000000 0.383271 0.099556 0.312704
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O4g       3  2     1.000000 0.177544 0.112261 0.325536
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O1ce2     3  2     1.000000-0.161107-0.036444 0.071060
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O2ce2     3  1     1.000000-0.081466-0.098943 0.411579
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O3ce2     3  2     1.000000-0.075502 0.159116 0.429592
 0.029940 0.054120 0.020791 0.006671-0.000368 0.001948      0111111111
O4ce2     3  1     1.000000 1.104223 0.149161 0.101691
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O1ce3     3  2     1.000000 0.507495 0.345863 0.145566
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O2ce3     3  2     1.000000 0.959946 0.653302 0.158825
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O1ce4     3  2     1.000000 0.671803 0.646696-0.336338
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O2ce4     3  2     1.000000 0.837196 0.327494-0.357171
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H1o2ce3   4  1     1.000000 0.988666 0.753563 0.170755
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H2o2ce3   4  1     1.000000 1.031429 0.617850 0.120950
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H1o1ce3   4  1     1.000000 0.417487 0.370293 0.134596
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H2o1ce3   4  1     1.000000 0.498990 0.251252 0.125097
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Ce1                0.000000 0.000105 0.000110 0.000067
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Ce2                0.000000 0.000117 0.000124 0.000088
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Ce3                0.000000 0.000101 0.000102 0.000060
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Ce4                0.000000 0.000100 0.000103 0.000060
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C1a                0.000000 0.000637 0.000709 0.000396
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C2a                0.000000 0.000640 0.000705 0.000395
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O1a                0.000000 0.000519 0.000601 0.000325
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O2a                0.000000 0.000525 0.000595 0.000328
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O3a                0.000000 0.000524 0.000589 0.000331
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O4a                0.000000 0.000524 0.000596 0.000324
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C1b                0.000000 0.000673 0.000670 0.000390
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C2b                0.000000 0.000673 0.000675 0.000384
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O1b                0.000000 0.000566 0.000570 0.000320
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O2b                0.000000 0.000566 0.000567 0.000323
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O3b                0.000000 0.000569 0.000572 0.000322
 0.001329 0.001625 0.000886 0.001400 0.000883 0.000932
O4b                0.000000 0.000566 0.000572 0.000325
 0.001329 0.001625 0.000886 0.001400 0.000883 0.000932
C1c                0.000000 0.000701 0.000768 0.000419
 0.002100 0.003034 0.001318 0.002324 0.001345 0.001605
O1c                0.000000 0.000627 0.000657 0.000343
 0.002100 0.003034 0.001318 0.002324 0.001345 0.001605
O2c                0.000000 0.000632 0.000672 0.000350
 0.002100 0.003034 0.001318 0.002324 0.001345 0.001605
C1d                0.000000 0.000686 0.000697 0.000402
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O1d                0.000000 0.000585 0.000583 0.000337
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O2d                0.000000 0.000596 0.000594 0.000342
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C1e                0.000000 0.000596 0.000618 0.000396
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C2e                0.000000 0.000600 0.000625 0.000402
 0.000978 0.001421 0.001030 0.001141 0.000783 0.000952
O1e                0.000000 0.000485 0.000512 0.000334
 0.000978 0.001421 0.001030 0.001141 0.000783 0.000952
O2e                0.000000 0.000484 0.000507 0.000335
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O3e                0.000000 0.000488 0.000508 0.000333
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O4e                0.000000 0.000486 0.000507 0.000331
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C1f                0.000000 0.000618 0.000647 0.000411
 0.001061 0.001533 0.001026 0.001247 0.000820 0.000979
C2f                0.000000 0.000626 0.000649 0.000408
 0.001061 0.001533 0.001026 0.001247 0.000820 0.000979
O1f                0.000000 0.000512 0.000536 0.000342
 0.001061 0.001533 0.001026 0.001247 0.000820 0.000979
O2f                0.000000 0.000512 0.000538 0.000348
 0.001061 0.001533 0.001026 0.001247 0.000820 0.000979
O3f                0.000000 0.000506 0.000528 0.000343
 0.001061 0.001533 0.001026 0.001247 0.000820 0.000979
O4f                0.000000 0.000511 0.000530 0.000346
 0.001061 0.001533 0.001026 0.001247 0.000820 0.000979
C1g                0.000000 0.000730 0.000805 0.000600
 0.001244 0.001822 0.002141 0.001421 0.001372 0.001676
C2g                0.000000 0.000725 0.000792 0.000593
 0.001244 0.001822 0.002141 0.001421 0.001372 0.001676
O1g                0.000000 0.000612 0.000674 0.000526
 0.001244 0.001822 0.002141 0.001421 0.001372 0.001676
O2g                0.000000 0.000609 0.000675 0.000528
 0.001244 0.001822 0.002141 0.001421 0.001372 0.001676
O3g                0.000000 0.000607 0.000673 0.000527
 0.001244 0.001822 0.002141 0.001421 0.001372 0.001676
O4g                0.000000 0.000604 0.000673 0.000529
 0.001244 0.001822 0.002141 0.001421 0.001372 0.001676
O1ce2              0.000000 0.000849 0.001115 0.000488
 0.005145 0.011900 0.003555 0.006991 0.003289 0.005064
O2ce2              0.000000 0.001209 0.001235 0.000717
 0.002904 0.000000 0.000000 0.000000 0.000000 0.000000
O3ce2              0.000000 0.000634 0.000733 0.000365
 0.003431 0.005683 0.002384 0.004045 0.002315 0.002867
O4ce2              0.000000 0.001911 0.001994 0.001138
 0.005716 0.000000 0.000000 0.000000 0.000000 0.000000
O1ce3              0.000000 0.000441 0.000181 0.000377
 0.002441 0.003301 0.002765 0.002570 0.002212 0.002437
O2ce3              0.000000 0.000379 0.000607 0.000311
 0.002500 0.003705 0.002721 0.002748 0.002199 0.002549
O1ce4              0.000000 0.000384 0.000143 0.000415
 0.002642 0.004058 0.003298 0.003079 0.002514 0.003043
O2ce4              0.000000 0.000396 0.000171 0.000360
 0.002713 0.003976 0.002504 0.002998 0.002096 0.002510
Ow1                0.000000 0.001501 0.001566 0.000892
 0.004226 0.000000 0.000000 0.000000 0.000000 0.000000
Ow2                0.000000 0.000965 0.000990 0.000573
 0.002125 0.000000 0.000000 0.000000 0.000000 0.000000
H1o1ce4            0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2o1ce4            0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1o2ce4            0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2o2ce4            0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1o2ce3            0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2o2ce3            0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1o1ce3            0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2o1ce3            0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    3
Max1      1  1     1.000000 0.085504 0.928310 0.318038      000  0  0  0
     1.35     1.36
Max2      1  1     1.000000 0.275296 0.508617 0.787814      000  0  0  0
     1.60     1.32
Max3      1  1     1.000000 0.411277 0.167507 0.425721      000  0  0  0
     1.32     1.25
Max4      1  1     1.000000 0.263894 0.136057 0.953762      000  0  0  0
     1.21     1.24
Max5      1  1     1.000000 0.339312 0.268836 0.540065      000  0  0  0
     1.87     1.24
Max6      1  1     1.000000 0.123056 0.092929 0.006083      000  0  0  0
     1.33     1.23
Max7      1  1     1.000000 0.131143 0.120795 0.460672      000  0  0  0
     1.25     1.21
Max8      1  1     1.000000 0.260208 0.183742 0.001077      000  0  0  0
     1.15     1.15
Max9      1  1     1.000000 0.360681 0.247642 0.948486      000  0  0  0
     1.26     1.14
Max10     1  1     1.000000 0.020182 0.863434 0.636150      000  0  0  0
     1.12     1.09
--------------------------   Fourier minima   ----------------------------------
    1    1    3
Min1      1  1     1.000000 0.188279 0.123296 0.323758      000  0  0  0
     2.30     1.71
Min2      1  1     1.000000 0.105240 0.082797 0.646005      000  0  0  0
     1.59     1.43
Min3      1  1     1.000000 0.113754 0.967044 0.742011      000  0  0  0
     1.35     1.39
Min4      1  1     1.000000 0.474098 0.058158 0.151617      000  0  0  0
     1.26     1.35
Min5      1  1     1.000000 0.113121 0.378605 0.458803      000  0  0  0
     1.21     1.18
#--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title
cell 10.5033 11.7679 12.973 92.914 90.578 112.945
esdcell 0 0 0 0 0 0
spgroup P-1 2 1
lattice P
symmetry x y z
symmetry -x -y -z
unitsnumb 4
atlist Ce2 C6 O17 H4
formtab -62
atom Ce atradius 1.82 color 209252006
atom C atradius 0.77 color 128073041
atom O atradius 0.74 color 254003000
atom H atradius 0.46 color 255204204
typdist Ce O 2.75
roundmethod 1
end
*******************************************************************************
refine
  cycles 11 fsquare 0 refexcl 15 uisolim 0
  restric ??a 2
  restric ??b 2
  restric ??c 2
  restric ??d 2
  restric ??e 2
  restric ??f 2
  restric ??g 2
  keep hydro triang O1ce4 1 2 Ce4 1.1 H1o1ce4 H2o1ce4
  keep ADP riding O1ce4 2 H1o1ce4 H2o1ce4
  keep hydro triang O2ce4 1 2 Ce4 1.1 H1o2ce4 H2o2ce4
  keep ADP riding O2ce4 2 H1o2ce4 H2o2ce4
  keep hydro triang O2ce3 1 2 Ce3 1.1 H1o2ce3 H2o2ce3
  keep ADP riding O2ce3 2 H1o2ce3 H2o2ce3
  keep hydro triang O1ce3 1 2 Ce3 1.1 H1o1ce3 H2o1ce3
  keep ADP riding O1ce3 2 H1o1ce3 H2o1ce3
end refine
fourier
  addbord 0 maptype 6 positive 10 negative 5
  datblocks T T T T T T T T T
end fourier
dist
  angles 1 dmax 3
  selfirst Ce1 Ce2 Ce3 Ce4 C1a C2a O1a O2a O3a O4a C1b C2b O1b O2b O3b O4b
  selfirst C1c O1c O2c C1d O1d O2d C1e C2e O1e O2e O3e O4e C1f C2f O1f O2f
  selfirst O3f O4f C1g C2g O1g O2g O3g O4g O1ce2 O2ce2 O3ce2 O4ce2 O1ce3
  selfirst O2ce3 O1ce4 O2ce4 Ow1 Ow2
  bondval Ce O 2.151 0.37
end dist
contour
end contour
;
