#------------------------------------------------------------------------------
#$Date: 2025-07-01 16:08:04 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1369 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300062.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_4300062
loop_
_publ_author_name
'Dong, Yongkwan'
'Wang, Hsin'
'Nolas, George S.'
_publ_section_title
;
 Synthesis, Crystal Structure, and High Temperature Transport Properties
 ofp-Type Cu2Zn1--xFexSnSe4
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14364
_journal_page_last               14367
_journal_paper_doi               10.1021/ic402455x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Cu2 Fe0.2 Se4 Sn Zn0.8'
_chemical_formula_weight         625.10
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 m'
_audit_creation_date             2013-08-08T14:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-08-08T14:38  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            2
_cell_length_a                   5.6950(12)
_cell_length_b                   5.695
_cell_length_c                   11.387(5)
_cell_volume                     369.31(18)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.87
_diffrn_radiation_probe          x-ray
_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
2013-08-08T14:38|YD086-1_I|YD086-1.cif|Bruker_D8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0499
_pd_meas_2theta_range_max        80.023
_pd_meas_2theta_range_min        20.0
_pd_meas_number_of_points        1205
_pd_phase_name
'from E:/USF/USF data/PXRD/YD086/refinement/86-1/YD86-1.cel'
_pd_proc_2theta_range_inc        0.0499
_pd_proc_2theta_range_max        80.023
_pd_proc_2theta_range_min        20.0
_pd_proc_info_datetime           2013-08-08T14:38:55
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    289.941     2:    82.4246     3:   -89.0574    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =    0.000 #2(GV)   =   -7.982 #3(GW)   =    1.036
 #4(GP)   =    3.502 #5(LX)   =    7.449 #6(LY)   =   27.480
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =    -4.11 #10(shft)=  -6.3667
 #11(stec)=    -3.27 #12(ptec)=     2.06 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0636
_pd_proc_ls_prof_wR_expected     0.0481
_pd_proc_ls_prof_wR_factor       0.0841
_pd_proc_number_of_points        1205
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.75
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.45212
_refine_ls_shift/su_max          0.74
_refine_ls_shift/su_mean         0.25
_reflns_d_resolution_high        1.214
_reflns_d_resolution_low         4.028
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             92
_cod_data_source_file            ic402455x_si_004.cif
_cod_data_source_block           YD086-1_I_publ
_cod_original_cell_volume        369.31(8)
_cod_original_formula_sum        'Cu2 Fe0.20 Se4 Sn Zn0.80'
_cod_database_code               4300062
_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 +y,-x,-z
3 -x,-y,+z
4 -y,+x,-z
5 -x,+y,-z
6 +y,+x,+z
7 +x,-y,-z
8 -y,-x,+z
101 +x+1/2,+y+1/2,+z+1/2
102 +y+1/2,-x+1/2,-z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 -y+1/2,+x+1/2,-z+1/2
105 -x+1/2,+y+1/2,-z+1/2
106 +y+1/2,+x+1/2,+z+1/2
107 +x+1/2,-y+1/2,-z+1/2
108 -y+1/2,-x+1/2,+z+1/2
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
Cu Cu 0.0 0.5 0.25 1.0 Uiso 0.00283 4
Sn Sn 0.0 0.0 0.5 1.0 Uiso 0.00281 2
Se Se 0.2412 0.2412 0.1317 1.0 Uiso 0.00234 8
Zn Zn 0.0 0.0 0.0 0.8 Uiso 0.00347 2
Fe Fe 0.0 0.0 0.0 0.2 Uiso 0.00347 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cu 4.0 0.000 0.000 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350
64.8126 1.19100 International_Tables_Vol_C
Zn 1.6 0.000 0.000 14.0743 3.26550 7.03180 0.23330 5.16520 10.3163 2.41000
58.7097 1.30410 International_Tables_Vol_C
Fe 0.4 0.000 0.000 11.7695 4.76110 7.35730 0.30720 3.52220 15.3535 2.30450
76.8805 1.03690 International_Tables_Vol_C
Sn 2.0 0.000 0.000 19.1889 5.83030 19.1005 0.50310 4.45850 26.8909 2.46630
83.9571 4.78210 International_Tables_Vol_C
Se 8.0 0.000 0.000 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430
43.8163 2.84090 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540600 1.000 K\a~1~ 1
1.544400 0.500 K\a~2~ 2
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
Se Cu Se 112.465(25) 1_555 . 3_565 N
Se Cu Se 107.995(12) 1_555 . 102_455 N
Se Cu Se 107.995(12) 1_555 . 104_555 N
Se Cu Se 107.995(12) 3_565 . 102_455 N
Se Cu Se 107.995(12) 3_565 . 104_555 N
Se Cu Se 112.465(25) 102_455 . 104_555 N
Se Sn Se 109.943(13) 101_445 . 102_455 N
Se Sn Se 108.531(25) 101_445 . 103_555 N
Se Sn Se 109.943(13) 101_445 . 104_545 N
Se Sn Se 109.943(13) 102_455 . 103_555 N
Se Sn Se 108.531(25) 102_455 . 104_545 N
Se Sn Se 109.943(13) 103_555 . 104_545 N
Cu Se Cu 112.359(25) 1_555 . 6_555 N
Cu Se Sn 107.510(13) 1_555 . 101_554 N
Cu Se Zn 111.272(12) 1_555 . 1_555 N
Cu Se Fe 111.272(12) 1_555 . 1_555 N
Cu Se Sn 107.510(13) 6_555 . 101_554 N
Cu Se Zn 111.272(12) 6_555 . 1_555 N
Cu Se Fe 111.272(12) 6_555 . 1_555 N
Sn Se Zn 106.598(26) 101_554 . 1_555 N
Sn Se Fe 106.598(26) 101_554 . 1_555 N
Zn Se Fe 0.0 1_555 . 1_555 N
Se Zn Se 111.927(14) 1_555 . 2_555 N
Se Zn Se 104.665(26) 1_555 . 3_555 N
Se Zn Se 111.927(14) 1_555 . 4_555 N
Se Zn Se 111.927(14) 2_555 . 3_555 N
Se Zn Se 104.665(26) 2_555 . 4_555 N
Se Zn Se 111.927(14) 3_555 . 4_555 N
Se Fe Se 111.927(14) 1_555 . 2_555 N
Se Fe Se 104.665(26) 1_555 . 3_555 N
Se Fe Se 111.927(14) 1_555 . 4_555 N
Se Fe Se 111.927(14) 2_555 . 3_555 N
Se Fe Se 104.665(26) 2_555 . 4_555 N
Se Fe Se 111.927(14) 3_555 . 4_555 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
Cu Se 2.4236(5) . 1_555 N
Cu Se 2.4236(5) . 3_565 N
Cu Se 2.4236(5) . 102_455 N
Cu Se 2.4236(5) . 104_555 N
Sn Se 2.5678(5) . 101_445 N
Sn Se 2.5678(5) . 102_455 N
Sn Se 2.5678(5) . 103_555 N
Sn Se 2.5678(5) . 104_545 N
Se Cu 2.4236(5) . 1_555 N
Se Cu 2.4236(5) . 6_555 N
Se Sn 2.5678(5) . 101_554 N
Se Zn 2.4541(5) . 1_555 N
Se Fe 2.4541(5) . 1_555 N
Zn Se 2.4541(5) . 1_555 N
Zn Se 2.4541(5) . 2_555 N
Zn Se 2.4541(5) . 3_555 N
Zn Se 2.4541(5) . 4_555 N
Fe Se 2.4541(5) . 1_555 N
Fe Se 2.4541(5) . 2_555 N
Fe Se 2.4541(5) . 3_555 N
Fe Se 2.4541(5) . 4_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
386.0 0.002591 299.17288 299.29245
399.0 0.002506 299.24802 299.37250
388.0 0.002577 299.32333 299.45303
352.0 0.002841 299.39880 299.53415
411.0 0.002433 299.47440 299.61584
409.0 0.002445 299.55017 299.69815
389.0 0.002571 299.62607 299.78116
374.0 0.002674 299.70209 299.86493
355.0 0.002817 299.77829 299.94952
360.0 0.002778 299.85461 300.03503
376.0 0.002660 299.93109 300.12146
365.0 0.002740 300.00772 300.20908
378.0 0.002646 300.08447 300.29785
362.0 0.002762 300.16144 300.38803
347.0 0.002882 300.23849 300.47974
363.0 0.002755 300.31567 300.57318
337.0 0.002967 300.39304 300.66861
350.0 0.002857 300.47052 300.76630
319.0 0.003135 300.54816 300.86661
306.0 0.003268 300.62592 300.96991
330.0 0.003030 300.70386 301.07681
323.0 0.003096 300.78192 301.18774
301.0 0.003322 300.86011 301.30374
315.0 0.003175 300.93845 301.42560
342.0 0.002924 301.01694 301.55457
332.0 0.003012 301.09558 301.69226
305.0 0.003279 301.17435 301.84073
314.0 0.003185 301.25327 302.00259
344.0 0.002907 301.33228 302.18158
337.0 0.002967 301.41150 302.38254
345.0 0.002899 301.49081 302.61227
316.0 0.003165 301.57028 302.88062
342.0 0.002924 301.64990 303.20166
316.0 0.003165 301.72964 303.59689
328.0 0.003049 301.80951 304.09973
337.0 0.002967 301.88953 304.76468
318.0 0.003145 301.96970 305.68491
333.0 0.003003 302.05002 307.03137
325.0 0.003077 302.13043 309.14297
387.0 0.002584 302.21100 312.79663
352.0 0.002841 302.29172 320.12299
380.0 0.002632 302.37256 336.76477
385.0 0.002597 302.45352 370.70789
390.0 0.002564 302.53464 395.67734
326.0 0.003067 302.61591 375.68524
349.0 0.002865 302.69727 342.50140
300.0 0.003333 302.77881 323.14304
331.0 0.003021 302.86044 314.57599
300.0 0.003333 302.94223 310.53067
302.0 0.003311 303.02417 308.34116
346.0 0.002890 303.10620 307.03409
287.0 0.003484 303.18839 306.20609
341.0 0.002933 303.27072 305.66086
308.0 0.003247 303.35315 305.29291
322.0 0.003106 303.43573 305.04150
306.0 0.003268 303.51846 304.86981
318.0 0.003145 303.60132 304.75452
310.0 0.003226 303.68430 304.68015
326.0 0.003067 303.76740 304.63629
312.0 0.003205 303.85065 304.61557
320.0 0.003125 303.93402 304.61282
318.0 0.003145 304.01752 304.62405
311.0 0.003215 304.10117 304.64661
324.0 0.003086 304.18491 304.67810
310.0 0.003226 304.26877 304.71710
289.0 0.003460 304.35281 304.76218
289.0 0.003460 304.43698 304.81235
285.0 0.00351 304.52124 304.86679
292.0 0.003425 304.60565 304.92487
278.0 0.00360 304.69016 304.98605
290.0 0.003448 304.77481 305.04987
327.0 0.003058 304.85959 305.11603
298.0 0.003356 304.94452 305.18420
303.0 0.003300 305.02957 305.25412
288.0 0.003472 305.11472 305.32559
309.0 0.003236 305.20001 305.39850
325.0 0.003077 305.28540 305.47260
304.0 0.003289 305.37094 305.54779
305.0 0.003279 305.45663 305.62396
285.0 0.00351 305.54239 305.70108
288.0 0.003472 305.62833 305.77899
281.0 0.00356 305.71432 305.85764
254.0 0.00394 305.80051 305.93698
302.0 0.003311 305.88678 306.01691
295.0 0.003390 305.97318 306.09741
294.0 0.003401 306.05969 306.17847
330.0 0.003030 306.14633 306.26004
278.0 0.00360 306.23312 306.34204
293.0 0.003413 306.32001 306.42447
285.0 0.00351 306.40701 306.44772
300.0 0.003333 306.49414 306.50363
314.0 0.003185 306.58139 310.24994
306.0 0.003268 306.66876 312.27667
277.0 0.00361 306.75626 312.58347
310.0 0.003226 306.84387 312.90359
286.0 0.003497 306.93161 313.23807
271.0 0.00369 307.01944 313.58804
279.0 0.00358 307.10739 313.95486
302.0 0.003311 307.19547 314.33997
327.0 0.003058 307.28366 314.74496
282.0 0.00355 307.37201 315.17169
300.0 0.003333 307.46045 315.62213
290.0 0.003448 307.54898 316.09848
291.0 0.003436 307.63766 316.60327
318.0 0.003145 307.72644 317.13943
295.0 0.003390 307.81537 317.71008
316.0 0.003165 307.90436 318.31879
343.0 0.002915 307.99347 318.96967
311.0 0.003215 308.08273 319.66742
285.0 0.00351 308.17209 320.41742
304.0 0.003289 308.26157 321.22571
263.0 0.00380 308.35114 322.09937
324.0 0.003086 308.44083 323.04639
337.0 0.002967 308.53064 324.07642
319.0 0.003135 308.62057 325.28433
296.0 0.003378 308.71060 326.55957
273.0 0.00366 308.80075 327.91745
300.0 0.003333 308.89102 329.41556
289.0 0.003460 308.98138 331.07553
311.0 0.003215 309.07187 332.92297
341.0 0.002933 309.16248 334.98914
323.0 0.003096 309.25314 337.31140
348.0 0.002874 309.34396 339.93646
329.0 0.003040 309.43491 342.92157
330.0 0.003030 309.52591 346.33798
371.0 0.002695 309.61707 350.27588
339.0 0.002950 309.70828 354.84988
400.0 0.002500 309.79965 360.20865
360.0 0.002778 309.89114 366.54614
369.0 0.002710 309.98267 374.12015
350.0 0.002857 310.07437 383.27969
397.0 0.002519 310.16617 394.50281
381.0 0.002625 310.25803 408.46793
479.0 0.002088 310.35001 426.14966
472.0 0.002119 310.44211 448.99631
517.0 0.001934 310.53433 479.22968
584.0 0.001712 310.62665 520.40094
716.0 0.001397 310.71909 578.43988
814.0 0.001229 310.81158 663.83643
1034.0 0.000967 310.90421 796.64783
1199.0 0.000834 310.99692 1020.00269
1632.0 0.000613 311.08975 1438.46155
2248.0 0.000445 311.18268 2295.84326
3494.0 0.0002862 311.27573 3965.92310
5803.0 0.0001723 311.36887 5770.29688
6170.0 0.0001621 311.46210 5465.75537
3911.0 0.0002557 311.55545 3894.25049
1906.0 0.000525 311.64890 2325.15771
1283.0 0.000779 311.74243 1457.85718
1143.0 0.000875 311.83606 1028.89197
1005.0 0.000995 311.92981 801.24725
769.0 0.001300 312.02365 667.17487
598.0 0.001672 312.11758 581.53107
471.0 0.002123 312.21164 523.62830
382.0 0.002618 312.30576 482.78806
388.0 0.002577 312.39996 453.01407
423.0 0.002364 312.49432 430.74979
390.0 0.002564 312.58875 413.79117
340.0 0.002941 312.68329 400.73581
364.0 0.002747 312.77792 390.69376
398.0 0.002513 312.87262 383.13168
364.0 0.002747 312.96744 377.83273
381.0 0.002625 313.06235 374.95959
342.0 0.002924 313.15738 375.37637
391.0 0.002558 313.25247 381.54459
354.0 0.002825 313.34763 399.00848
399.0 0.002506 313.44293 433.80533
402.0 0.002488 313.53833 461.57578
434.0 0.002304 313.63382 446.39557
392.0 0.002551 313.72937 410.74503
355.0 0.002817 313.82504 378.18527
324.0 0.003086 313.92078 359.61429
348.0 0.002874 314.01663 349.54636
377.0 0.002653 314.11255 343.55392
325.0 0.003077 314.20859 339.57672
340.0 0.002941 314.30472 336.71271
334.0 0.002994 314.40094 334.53113
333.0 0.003003 314.49722 332.80127
330.0 0.003030 314.59363 331.38684
311.0 0.003215 314.69009 330.20435
332.0 0.003012 314.78668 329.19800
356.0 0.002809 314.88330 328.33029
356.0 0.002809 314.98007 327.57416
335.0 0.002985 315.07687 326.90973
319.0 0.003135 315.17383 326.32205
330.0 0.003030 315.27081 325.79944
343.0 0.002915 315.36792 325.33276
321.0 0.003115 315.46512 324.91449
350.0 0.002857 315.56235 324.53876
340.0 0.002941 315.65973 324.20035
317.0 0.003155 315.75714 323.89517
303.0 0.003300 315.85464 323.61957
364.0 0.002747 315.95227 323.37054
313.0 0.003195 316.04996 323.14545
304.0 0.003289 316.14774 322.94202
345.0 0.002899 316.24561 322.75821
283.0 0.00353 316.34354 322.59238
317.0 0.003155 316.44156 318.77167
311.0 0.003215 316.53967 318.77188
330.0 0.003030 316.63785 316.99283
314.0 0.003185 316.73611 317.07025
333.0 0.003003 316.83447 317.14960
326.0 0.003067 316.93289 317.23074
318.0 0.003145 317.03137 317.31345
328.0 0.003049 317.12997 317.39749
309.0 0.003236 317.22867 317.48291
289.0 0.003460 317.32742 317.56958
299.0 0.003344 317.42624 317.65726
323.0 0.003096 317.52515 317.74603
354.0 0.002825 317.62411 317.83569
316.0 0.003165 317.72318 317.92627
307.0 0.003257 317.82233 318.01773
321.0 0.003115 317.92151 318.11005
325.0 0.003077 318.02081 318.20316
329.0 0.003040 318.12021 318.29715
288.0 0.003472 318.21964 318.39200
328.0 0.003049 318.31915 318.48776
300.0 0.003333 318.41876 318.58459
276.0 0.00362 318.51843 318.68265
319.0 0.003135 318.61816 318.78217
340.0 0.002941 318.71799 318.80042
290.0 0.003448 318.81787 318.86517
312.0 0.003205 318.91782 318.97668
326.0 0.003067 319.01785 319.09305
349.0 0.002865 319.11798 319.21689
324.0 0.003086 319.21814 319.35352
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407.0 0.002457 388.36545 390.88162
384.0 0.002604 388.35596 391.02222
453.0 0.002208 388.34622 391.22778
422.0 0.002370 388.33624 391.52615
432.0 0.002315 388.32596 391.95932
396.0 0.002525 388.31543 392.58160
386.0 0.002591 388.30466 393.43073
405.0 0.002469 388.29361 394.41833
407.0 0.002457 388.28232 395.17136
387.0 0.002584 388.27075 395.25894
394.0 0.002538 388.25891 394.82980
423.0 0.002364 388.24683 394.38751
385.0 0.002597 388.23450 394.11615
417.0 0.002398 388.22189 393.81439
433.0 0.002309 388.20898 393.28467
405.0 0.002469 388.19586 392.64270
414.0 0.002415 388.18246 392.08313
415.0 0.002410 388.16879 391.66879
375.0 0.002667 388.15488 391.38080
394.0 0.002538 388.14069 391.18484
385.0 0.002597 388.12625 391.06406
419.0 0.002387 388.11154 390.97699
387.0 0.002584 388.09656 390.92206
407.0 0.002457 388.08133 390.89078
410.0 0.002439 388.06583 390.87762
432.0 0.002315 388.05005 390.88440
377.0 0.002653 388.03403 390.89749
399.0 0.002506 388.01773 390.92075
377.0 0.002653 388.00116 390.95215
415.0 0.002410 387.98434 390.99207
417.0 0.002398 387.96725 391.03943
427.0 0.002342 387.94992 391.09402
354.0 . . .
