Shell Programming and Scripting

awk '$1==1{$1="Si"}{print>FILENAME}' coba.xyz

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1 5.81001 26.7491 33.3584
2 2.70429 27.9076 33.7768
3 0.0909741 28.0881 34.5798
3 2.51469 28.0557 35.4075
3 5.44671 31.378 34.433
3 2.33771 29.3997 33.3425
1 -0.00856476 30.769 31.6816
3 9.78058 26.2154 34.9214
1 7.77914 29.1247 30.2518
1 11.4907 29.2103 30.305
2 11.5445 25.887 34.6763
1 6.61507 28.8977 34.0383
1 7.80251 25.9975 32.3598
1 8.90357 27.8892 31.938
1 7.44161 31.0277 31.5027
1 9.0252 29.1419 33.8826
1 11.3253 31.0783 31.7298
1 9.29356 31.1279 32.7723
2 11.038 27.3069 31.4123
1 12.2254 31.6336 33.8391
1 11.3666 29.4783 34.4209
1 12.2932 27.7288 33.2975
3 7.51633 27.7854 31.1172
3 11.8628 25.6006 36.1984
1 14.2117 25.6932 31.3975
1 15.0522 29.2382 30.5031
1 14.479 27.8191 32.2166
1 17.347 26.3502 32.7406
1 15.5432 31.1294 31.8447
1 17.3848 30.362 33.0355
2 16.3612 28.2741 33.4133
3 15.9566 28.095 34.8747
3 18.3012 31.0807 35.8861
1 18.1941 31.91 34.5915
1 19.1262 28.7168 30.3743
2 23.3093 25.5144 35.1107
1 19.2544 26.7403 31.5537
1 19.2311 30.5411 31.641
1 23.0929 28.8554 30.4506
1 25.3851 25.9967 32.2297
1 23.1772 26.8763 31.8014
1 23.1255 30.8268 31.7462
1 21.7241 28.7719 34.1452
1 21.1398 30.5821 32.9465
1 21.0965 26.8185 33.0176
1 25.0499 30.8654 33.1691
2 23.7337 27.5874 34.0085
1 22.4356 30.1282 36.0163
3 23.3359 27.1258 35.4584
3 21.1948 29.0685 35.6488
1 25.4315 29.0051 34.4489
3 26.1886 29.9919 35.4544
2 27.7809 25.9964 35.0302
1 26.9303 29.0086 30.4694
3 31.6004 28.2161 31.3398
1 30.6919 29.2698 30.5412
1 29.2025 26.1123 32.0006
1 26.871 30.9572 31.6725
1 27.2394 27.3696 32.0432
1 28.71 31.3529 32.9527
1 29.35 29.5116 34.0957
1 30.4154 28.0171 32.4968
1 30.6157 31.1643 31.7954
2 27.4992 28.0852 34.1935
2 30.6896 30.1212 35.8449
3 30.8062 29.0101 33.7705
1 38.3748 28.7685 30.4804
1 38.2328 26.7371 31.5531
1 32.2081 26.5386 32.8413
1 34.4584 28.7319 30.6255
1 33.3345 26.4466 30.8619
2 37.3025 27.1101 35.0498
2 36.1556 26.0411 32.1778
2 33.4562 27.6583 34.2686
1 32.7554 29.6621 35.04
1 32.528 31.0631 33.1907
1 34.4517 30.8931 31.7768
1 36.4849 30.8364 32.9395
1 36.2201 29.1634 34.5167
1 35.1686 28.0302 32.8283
3 33.8656 26.7635 35.4267
2 34.7368 30.4401 35.8331
1 3.815 32.7503 30.2339
3 2.93018 32.3659 35.3947
1 3.80119 36.6864 30.358
1 3.7072 34.68 31.5501
1 1.81273 34.6474 32.8511
1 1.85895 32.8414 34.1984
1 1.77344 36.5019 34.2278
1 5.60689 32.9519 34.0448
2 3.72912 33.7235 35.0076
2 3.75152 36.0862 35.4248
1 5.66558 36.4062 34.1123
1 5.68169 34.7143 32.7075
2 38.3576 35.7295 35.3545
2 38.3086 33.4422 35.2465
3 7.45839 34.4684 29.9273
1 7.68267 0.161698 31.7184
1 7.57366 32.9383 30.2111
1 11.4528 32.8006 30.288
1 7.63465 36.7913 30.2786
1 11.4815 36.6316 30.4056
1 7.61526 34.9116 31.4931
1 9.55626 34.8391 32.7327
1 9.24635 33.0344 34.1118
1 9.45253 36.4923 34.347
1 11.5148 34.6658 31.6039
2 11.1897 33.1146 35.2184
2 11.4012 35.427 35.0973
2 7.50627 35.9083 35.4055
2 7.41584 33.6131 35.2116
3 9.7353 32.5215 35.6199
3 10.4005 36.5984 35.5944
3 11.7005 34.3067 36.2114
3 14.252 -0.0098141 32.4401
1 12.9888 38.3638 33.3713
3 15.0116 32.2245 34.8245
3 16.6878 37.4895 31.897
3 13.23 37.7388 34.8448
1 14.3117 32.4249 33.3661
1 15.41 34.7655 31.5156
1 13.3584 36.2431 34.2666
1 13.5422 34.5547 32.7407
1 17.1629 34.7545 32.9592
1 17.2191 36.659 34.2407
2 16.2699 33.1634 34.4141
2 15.3739 36.0032 35.335
3 15.8169 34.5355 34.9539
1 19.0324 34.5605 31.6378
1 19.0683 32.5464 30.4047
1 19.1735 36.536 30.4112
2 19.0706 37.2531 35.4283
1 22.9104 32.6891 30.3501
1 23.0095 36.5445 30.4929
2 22.3151 32.4325 35.5386
2 20.4982 32.4286 34.1553
1 20.8364 36.4823 34.1686
1 22.7951 34.6099 31.7113
1 20.8301 34.4657 33.0379
1 24.7149 34.3698 32.8361
1 24.3709 32.6811 34.383
1 24.5796 36.8646 34.7511
2 22.5355 36.3822 35.6428
3 24.6739 35.6386 33.7831
3 21.4566 36.8064 32.6818
3 27.1669 32.2573 35.4309
1 26.7661 32.7829 30.3575
1 30.624 32.8747 30.3606
1 26.7744 36.5848 30.5236
1 30.5655 36.6245 30.545
3 28.6959 32.9834 32.93
2 28.4517 32.9516 34.7211
1 26.7315 34.6185 31.729
1 28.4434 36.3609 34.3535
1 30.558 34.6814 31.7147
1 28.6387 34.5956 32.9867
2 26.4538 35.8819 35.5933
2 26.1277 33.5902 35.7281
3 29.7508 32.665 35.5086
3 38.0448 36.9131 32.0043
1 38.3401 36.5748 30.4122
1 38.2806 34.6661 31.5991
1 38.291 32.6825 30.3469
3 31.9409 33.6342 35.7921
3 32.4803 35.8038 33.9211
1 34.4175 32.696 30.3935
1 34.3925 36.5852 30.5001
1 32.5131 36.9159 34.9418
1 32.4877 34.5229 32.9623
2 34.6917 32.8546 35.5674
1 32.6628 32.8404 34.5663
1 34.3881 34.6367 31.7084
1 36.3745 36.5372 34.3613
1 36.4872 32.8307 34.0677
1 36.3652 34.78 32.8442
2 34.6402 36.0965 35.6867
3 34.6822 34.4546 35.6782
3 33.977 33.9973 33.1256
3 3.16593 1.51666 36.9724
3 3.88141 3.87643 36.6667
3 38.0787 6.12198 37.063
3 11.532 2.32708 36.7678
3 11.5186 5.63828 36.9859
3 15.4436 2.37787 37.002
3 18.6209 5.93962 36.8842
3 19.0942 0.124199 36.5058
3 23.165 1.50495 36.7266
3 26.6184 3.89583 36.597
3 30.8047 3.95506 36.4458
3 26.6502 6.23802 36.5336
3 34.4821 3.81436 36.5165
3 34.8224 1.36062 36.4782
3 3.86643 9.81547 37.0096
3 38.3091 9.6742 36.7156
3 7.75298 9.77033 36.9521
3 10.7938 11.3911 36.7708
1 14.2615 9.57154 36.2246
3 18.5969 8.66985 37.2146
3 13.8031 11.5562 38.6706
2 14.4629 11.6028 37.2436
3 14.1826 8.18333 36.9133
3 16.006 11.7679 37.3625
3 22.7783 9.45786 36.9192
3 27.1424 9.27436 36.4886
3 26.6227 11.5999 36.5422
3 30.5298 9.81449 36.6541
3 34.7254 11.4101 36.8373
3 4.09657 13.3369 36.8218
3 3.88016 18.9711 36.5858
3 7.52783 13.2444 36.7536
3 7.69971 17.0447 36.7699
3 11.6443 19.0947 36.3763
3 12.9258 14.4611 37.2274
1 13.3482 13.3549 36.3021
3 18.7355 15.053 36.3745
3 23.0038 17.2986 37.1251
3 26.6659 17.257 36.9027
3 30.2071 13.1362 36.8442
3 30.5516 17.1756 36.9474
3 38.3342 13.4007 36.8085
3 37.5605 16.5068 36.6346
3 34.2817 16.9001 36.738
3 38.0208 19.0694 36.7696
3 1.0692 23.7871 36.072
3 4.02534 24.6235 37.4321
3 11.3417 21.3976 36.4674
3 7.78509 20.7389 37.1108
3 8.78268 24.3194 36.9902
3 15.3144 25.1465 36.5725
3 19.4626 24.7144 36.8722
3 19.3205 21.2618 36.9223
3 22.8127 20.5755 36.9054
3 23.416 24.9347 36.5012
3 27.0056 20.4584 36.9982
3 30.6257 20.6101 36.8687
3 34.1795 20.3471 37.4082
2 5.80779 28.6204 36.1504
3 5.60672 30.0747 36.5952
3 4.59444 27.8234 37.0126
3 11.6191 29.1697 36.3164
3 7.12445 28.1832 36.7696
3 21.903 31.5007 36.7943
2 25.119 29.6357 36.7089
3 23.458 29.2616 36.99
3 25.3797 31.1161 37.4439
3 25.8351 28.6032 37.5601
3 28.0511 25.985 36.5596
3 30.6054 29.3643 37.1672
3 34.7977 29.9263 37.3012
3 37.6243 27.0104 36.5228
3 3.76849 34.6186 36.3269
3 38.2974 36.191 36.8263
3 7.24339 32.9623 36.5886
3 15.379 36.5634 36.7175
3 18.6844 36.1344 36.4017
3 24.2703 32.8166 39.0386
3 21.902 34.3522 38.2694
3 22.149 37.4214 36.6876
1 22.341 34.3737 36.656
2 23.6061 34.2687 38.536
3 23.9655 35.5977 39.3375
3 23.9569 34.4556 36.8681
3 26.8626 32.2998 39.0272
2 31.0926 32.3166 36.2415
1 25.6895 32.5249 38.125
3 30.9496 32.5582 37.7606
3 26.6995 36.3655 37.0572
3 26.1321 33.8335 37.2957
3 -0.0583698 32.7475 36.6181
3 34.8404 36.7839 37.0593
3 32.7557 37.2708 44.8645
3 35.042 0.776206 45.556
3 34.4134 0.478977 45.9234
3 35.2293 10.5679 54.2592

awk '$1==1{$1="Si"}1' coba.xyz > temp_file.xyz
mv temp_file.xyz coba.xyz

awk '
  $1==1{$1="Si"}
  $1==2{$1="H"}
  1' coba.xyz > temp_file.xyz

awk 'BEGIN {R[1]="Si";R[2]="H";R[3]="Li";R[4]="Na"}
$1 in R{$1=R[$1]}
1' coba.xyz