#------------------------------------------------------------------------------
#$Date: 2025-07-01 16:07:49 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1367 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300060.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_4300060
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 Fe0.6 Se4 Sn Zn0.4'
_chemical_formula_weight         621.28
_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             2013-08-08T15:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-08-08T15:21  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                   5.6817(20)
_cell_length_b                   5.6817
_cell_length_c                   11.375(8)
_cell_volume                     367.2(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 1.216
_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                     2013-08-08T15:21|YD086-3_I|YD086-3_I|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/86-3/YD086-3.cel'
_pd_proc_2theta_range_inc        0.0499
_pd_proc_2theta_range_max        80.1373
_pd_proc_2theta_range_min        20.1142
_pd_proc_info_datetime           2013-08-08T15:21:31
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    770.913     2:    109.145     3:   -183.487    
;
_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)   =  -37.893
 #4(GP)   =    3.502 #5(LX)   =    4.774 #6(LY)   =   20.739
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =     3.93 #10(shft)= -16.7890
 #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        0.0533
_pd_proc_ls_prof_wR_expected     0.0315
_pd_proc_ls_prof_wR_factor       0.0780
_pd_proc_number_of_points        1205
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.33871
_refine_ls_shift/su_max          1.22
_refine_ls_shift/su_mean         0.39
_reflns_d_resolution_high        1.212
_reflns_d_resolution_low         4.019
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             92
_cod_data_source_file            ic402455x_si_002.cif
_cod_data_source_block           YD086-3_I_publ
_cod_original_cell_volume        367.19(8)
_cod_original_formula_sum        'Cu2 Fe0.60 Se4 Sn Zn0.40'
_cod_database_code               4300060
_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 Cu1 0.0 0.5 0.25 1.0 Uiso 0.00332 4
Sn Sn 0.0 0.0 0.5 1.0 Uiso 0.00317 2
Se Se 0.24128 0.24128 0.13178 1.0 Uiso 0.00404 8
Zn Zn 0.0 0.0 0.0 0.4 Uiso 0.00376 2
Fe Fe 0.0 0.0 0.0 0.6 Uiso 0.00376 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
Fe 1.2 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
Zn 0.8 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
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 Cu1 Se 112.43(4) 1_555 . 3_565 N
Se Cu1 Se 108.010(21) 1_555 . 102_455 N
Se Cu1 Se 108.010(21) 1_555 . 104_555 N
Se Cu1 Se 108.010(21) 3_565 . 102_455 N
Se Cu1 Se 108.010(21) 3_565 . 104_555 N
Se Cu1 Se 112.43(4) 102_455 . 104_555 N
Se Sn Se 110.002(22) 101_445 . 102_455 N
Se Sn Se 108.41(4) 101_445 . 103_555 N
Se Sn Se 110.002(22) 101_445 . 104_545 N
Se Sn Se 110.002(22) 102_455 . 103_555 N
Se Sn Se 108.41(4) 102_455 . 104_545 N
Se Sn Se 110.002(22) 103_555 . 104_545 N
Cu1 Se Cu1 112.33(4) 1_555 . 6_555 N
Cu1 Se Sn 107.560(22) 1_555 . 101_554 N
Cu1 Se Zn 111.288(21) 1_555 . 1_555 N
Cu1 Se Fe 111.288(21) 1_555 . 1_555 N
Cu1 Se Sn 107.560(22) 6_555 . 101_554 N
Cu1 Se Zn 111.288(21) 6_555 . 1_555 N
Cu1 Se Fe 111.288(21) 6_555 . 1_555 N
Sn Se Zn 106.50(4) 101_554 . 1_555 N
Sn Se Fe 106.50(4) 101_554 . 1_555 N
Zn Se Fe 0.0 1_555 . 1_555 N
Se Zn Se 111.971(23) 1_555 . 2_555 N
Se Zn Se 104.58(4) 1_555 . 3_555 N
Se Zn Se 111.971(23) 1_555 . 4_555 N
Se Zn Se 111.971(23) 2_555 . 3_555 N
Se Zn Se 104.58(4) 2_555 . 4_555 N
Se Zn Se 111.971(23) 3_555 . 4_555 N
Se Fe Se 111.971(23) 1_555 . 2_555 N
Se Fe Se 104.58(4) 1_555 . 3_555 N
Se Fe Se 111.971(23) 1_555 . 4_555 N
Se Fe Se 111.971(23) 2_555 . 3_555 N
Se Fe Se 104.58(4) 2_555 . 4_555 N
Se Fe Se 111.971(23) 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
Cu1 Se 2.4183(8) . 1_555 N
Cu1 Se 2.4183(8) . 3_565 N
Cu1 Se 2.4183(8) . 102_455 N
Cu1 Se 2.4183(8) . 104_555 N
Sn Se 2.5629(9) . 101_445 N
Sn Se 2.5629(9) . 102_455 N
Sn Se 2.5629(9) . 103_555 N
Sn Se 2.5629(9) . 104_545 N
Se Cu1 2.4183(8) . 1_555 N
Se Cu1 2.4183(8) . 6_555 N
Se Sn 2.5629(9) . 101_554 N
Se Zn 2.4506(9) . 1_555 N
Se Fe 2.4506(9) . 1_555 N
Zn Se 2.4506(9) . 1_555 N
Zn Se 2.4506(9) . 2_555 N
Zn Se 2.4506(9) . 3_555 N
Zn Se 2.4506(9) . 4_555 N
Fe Se 2.4506(9) . 1_555 N
Fe Se 2.4506(9) . 2_555 N
Fe Se 2.4506(9) . 3_555 N
Fe Se 2.4506(9) . 4_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1019.0 0.000981 732.91656 732.97107
1060.0 0.000943 733.08948 733.15009
986.0 0.001014 733.26282 733.32983
1020.0 0.000980 733.43646 733.51044
1041.0 0.000961 733.61041 733.69189
1020.0 0.000980 733.78473 733.87427
1009.0 0.000991 733.95941 734.05756
1027.0 0.000974 734.13440 734.24188
958.0 0.001044 734.30975 734.42725
986.0 0.001014 734.48547 734.61389
890.0 0.001124 734.66150 734.80182
916.0 0.001092 734.83789 734.99115
916.0 0.001092 735.01465 735.18207
877.0 0.001140 735.19171 735.37451
783.0 0.001277 735.36908 735.56903
849.0 0.001178 735.54688 735.76563
902.0 0.001109 735.72498 735.96460
878.0 0.001139 735.90338 736.16620
869.0 0.001151 736.08209 736.37097
847.0 0.001181 736.26123 736.57935
801.0 0.001248 736.44067 736.79175
868.0 0.001152 736.62042 737.00891
862.0 0.001160 736.80048 737.23169
865.0 0.001156 736.98096 737.46118
843.0 0.001186 737.16174 737.69879
885.0 0.001130 737.34283 737.94598
781.0 0.001280 737.52429 738.20532
825.0 0.001212 737.70605 738.47937
818.0 0.001222 737.88812 738.77228
855.0 0.001170 738.07062 739.08917
838.0 0.001193 738.25342 739.43738
818.0 0.001222 738.43646 739.82690
797.0 0.001255 738.61987 740.27277
811.0 0.001233 738.80359 740.79681
836.0 0.001196 738.98773 741.43286
811.0 0.001233 739.17212 742.23547
798.0 0.001253 739.35681 743.30194
824.0 0.001214 739.54193 744.86401
814.0 0.001229 739.72729 747.66760
872.0 0.001147 739.91296 754.05066
807.0 0.001239 740.09906 769.13275
836.0 0.001196 740.28540 798.49048
898.0 0.001114 740.47205 838.48486
978.0 0.001022 740.65906 863.67236
926.0 0.001080 740.84637 849.80255
846.0 0.001182 741.03400 812.37781
791.0 0.001264 741.22198 778.99017
832.0 0.001202 741.41022 759.80695
807.0 0.001239 741.59888 751.30841
895.0 0.001117 741.78778 747.89496
745.0 0.001342 741.97699 746.36115
812.0 0.001232 742.16656 745.52271
856.0 0.001168 742.35638 745.01324
759.0 0.001318 742.54663 744.69965
745.0 0.001342 742.73712 744.51495
828.0 0.001208 742.92792 744.41919
763.0 0.001311 743.11902 744.38678
714.0 0.001401 743.31049 744.40039
732.0 0.001366 743.50220 744.44855
747.0 0.001339 743.69434 744.52319
746.0 0.001340 743.88666 744.61816
764.0 0.001309 744.07935 744.72937
786.0 0.001272 744.27234 744.85333
734.0 0.001362 744.46570 744.98779
727.0 0.001376 744.65930 745.13092
751.0 0.001332 744.85315 745.28107
745.0 0.001342 745.04742 745.43732
757.0 0.001321 745.24194 745.59845
711.0 0.001406 745.43677 745.76398
743.0 0.001346 745.63184 745.93311
747.0 0.001339 745.82733 746.10547
740.0 0.001351 746.02307 746.28070
761.0 0.001314 746.21912 746.45831
718.0 0.001393 746.41553 746.63812
708.0 0.001412 746.61212 746.81989
776.0 0.001289 746.80902 747.00330
735.0 0.001361 747.00635 747.18842
727.0 0.001376 747.20386 747.37488
732.0 0.001366 747.40173 747.56262
718.0 0.001393 747.59985 747.75153
714.0 0.001401 747.79828 747.94153
757.0 0.001321 747.99707 748.13245
679.0 0.001473 748.19617 748.32446
734.0 0.001362 748.39545 748.51727
780.0 0.001282 748.59503 748.71082
758.0 0.001319 748.79498 748.90527
714.0 0.001401 748.99518 749.10034
668.0 0.001497 749.19568 749.29608
699.0 0.001431 749.39648 749.49249
758.0 0.001319 749.59760 749.62164
721.0 0.001387 749.79895 749.78821
763.0 0.001311 750.00061 754.74664
737.0 0.001357 750.20258 757.47046
743.0 0.001346 750.40479 757.95795
701.0 0.001427 750.60736 758.46271
747.0 0.001339 750.81018 758.98627
726.0 0.001377 751.01324 759.52991
740.0 0.001351 751.21667 760.09564
691.0 0.001447 751.42035 760.68500
687.0 0.001456 751.62433 761.30023
717.0 0.001395 751.82855 761.94373
737.0 0.001357 752.03308 762.61798
704.0 0.001420 752.23785 763.32581
735.0 0.001361 752.44293 764.07062
720.0 0.001389 752.64832 764.85596
744.0 0.001344 752.85400 765.68585
714.0 0.001401 753.05988 766.56500
777.0 0.001287 753.26611 767.49884
676.0 0.001479 753.47253 768.49310
748.0 0.001337 753.67938 769.55481
744.0 0.001344 753.88641 770.69177
673.0 0.001486 754.09369 771.91302
738.0 0.001355 754.30121 773.22870
743.0 0.001346 754.50909 774.65131
671.0 0.001490 754.71722 776.31964
703.0 0.001422 754.92566 778.06653
750.0 0.001333 755.13434 779.91144
756.0 0.001323 755.34326 781.93634
680.0 0.001471 755.55249 784.16888
753.0 0.001328 755.76196 786.64160
711.0 0.001406 755.97174 789.39410
783.0 0.001277 756.18176 792.47388
788.0 0.001269 756.39203 795.94012
791.0 0.001264 756.60260 799.86499
757.0 0.001321 756.81342 804.33844
839.0 0.001192 757.02454 809.47394
829.0 0.001206 757.23584 815.41522
860.0 0.001163 757.44751 822.34802
872.0 0.001147 757.65936 830.51416
861.0 0.001161 757.87152 840.23291
860.0 0.001163 758.08392 851.93512
865.0 0.001156 758.29663 866.20673
912.0 0.001096 758.50952 883.87335
947.0 0.001056 758.72266 906.11011
973.0 0.001028 758.93610 934.64447
946.0 0.001057 759.14984 972.09125
1059.0 0.000944 759.36377 1022.60883
1323.0 0.000756 759.57800 1093.54236
1483.0 0.000674 759.79248 1201.44543
1765.0 0.000567 760.00720 1394.00293
1869.0 0.000535 760.22217 1805.08313
2428.0 0.000412 760.43738 2714.44580
3671.0 0.0002724 760.65283 4457.14404
6028.0 0.0001659 760.86859 6999.29590
10907.0 0.0000917 761.08459 9180.48438
10976.0 0.0000911 761.30078 9199.39160
7179.0 0.0001393 761.51733 7237.05371
3522.0 0.0002839 761.73407 4754.54199
2384.0 0.000419 761.95105 2928.47192
2183.0 0.000458 762.16827 1923.27307
1945.0 0.000514 762.38574 1450.70740
1520.0 0.000658 762.60345 1230.51221
1160.0 0.000862 762.82141 1112.34021
1042.0 0.000960 763.03961 1037.44006
917.0 0.001091 763.25806 985.15924
919.0 0.001088 763.47681 946.97180
843.0 0.001186 763.69568 918.35406
880.0 0.001136 763.91492 896.54376
833.0 0.001200 764.13434 879.77582
790.0 0.001266 764.35400 866.92950
806.0 0.001241 764.57385 857.36627
847.0 0.001181 764.79401 851.03809
879.0 0.001138 765.01440 849.12744
793.0 0.001261 765.23499 855.42505
847.0 0.001181 765.45587 876.96692
857.0 0.001167 765.67694 919.99792
943.0 0.001060 765.89825 977.96027
1030.0 0.000971 766.11981 1015.27490
968.0 0.001033 766.34161 998.60748
840.0 0.001190 766.56360 943.71045
824.0 0.001214 766.78589 884.56989
825.0 0.001212 767.00830 843.20209
835.0 0.001198 767.23108 820.14734
839.0 0.001192 767.45398 808.42529
804.0 0.001244 767.67712 802.09772
790.0 0.001266 767.90051 798.08441
784.0 0.001276 768.12415 795.16772
779.0 0.001284 768.34802 792.89508
757.0 0.001321 768.57202 791.05762
773.0 0.001294 768.79633 789.54108
789.0 0.001267 769.02087 788.26764
799.0 0.001252 769.24561 787.18579
782.0 0.001279 769.47052 786.25806
767.0 0.001304 769.69568 785.45654
751.0 0.001332 769.92114 784.76062
743.0 0.001346 770.14673 784.15411
763.0 0.001311 770.37256 783.62415
752.0 0.001330 770.59863 783.16010
779.0 0.001284 770.82489 782.75403
755.0 0.001325 771.05139 782.39899
762.0 0.001312 771.27814 782.08887
748.0 0.001337 771.50500 781.81897
799.0 0.001252 771.73212 781.58508
799.0 0.001252 771.95947 781.38342
735.0 0.001361 772.18707 781.21130
814.0 0.001229 772.41479 781.06537
764.0 0.001309 772.64282 780.94379
794.0 0.001259 772.87097 776.04633
779.0 0.001284 773.09943 776.14313
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778.0 0.001285 773.55682 774.11322
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963.0 0.001038 961.90460 974.04877
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995.0 0.001005 961.97894 970.97400
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958.0 0.001044 962.04852 967.69305
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959.0 0.001043 962.15375 966.62982
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966.0 0.001035 962.26245 966.97833
971.0 0.001030 962.27869 967.08850
996.0 . . .
