TABLE OF CONTENTS
ABINIT/spgdata [ Functions ]
NAME
spgdata
FUNCTION
Return point and space group data : Bravais lattice symbol, international symbol, Schonflies symbol, multiplicity The symbols are taken from The International Tables for Crystallography Volume A, 1983 Ed. Theo Hahn, D. Reidel Publishing Company and The mathematical theory of symmetry in solids, Representation theory for point groups and space groups, 1972, C.J. Bradley and A.P. Cracknell, Clarendon Press, Oxford.
COPYRIGHT
Copyright (C) 2000-2018 ABINIT group (RC) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
INPUTS
spgroup = space group number spgorig = space group origin spgaxor = space group axis orientation
OUTPUT
brvsb=Bravais lattice symbol (P, I, F, A, B, C, R) intsb=international symbol (like m3m, 222, 2_12_12_1) intsbl=international symbol in long format like P2_b = P121) ptintsb=International point group symbol ptschsb=Schoenflies point group symbol sporder=multiplicity of the space group schsb=Schoenflies symbol
NOTES
brvsb, intsb, and schsb have been extensively checked, while more checking should be done for the others XG20160612 : in particular, at present it might be that spgaxor and spgorig are indetermined (e.g. spgaxor=-1;spgorig=-1) at input. When this has a bearing on some of the output variables (even brvsb or intsb !), these are mentioned as being X, unknown, or to be determined.
PARENTS
m_ab7_symmetry,prt_cif,prtspgroup,symsgcube,symsghexa,symsgmono symsgortho,symsgtetra,symspgr
CHILDREN
SOURCE
52 #if defined HAVE_CONFIG_H 53 #include "config.h" 54 #endif 55 56 #include "abi_common.h" 57 58 59 subroutine spgdata(brvsb,intsb,intsbl,ptintsb,ptschsb,& 60 & schsb,spgaxor,spgroup,sporder,spgorig) 61 62 use defs_basis 63 use m_profiling_abi 64 65 !This section has been created automatically by the script Abilint (TD). 66 !Do not modify the following lines by hand. 67 #undef ABI_FUNC 68 #define ABI_FUNC 'spgdata' 69 !End of the abilint section 70 71 implicit none 72 73 !Arguments ------------------------------------ 74 !scalars 75 integer,intent(in) :: spgaxor,spgorig,spgroup 76 integer,intent(out) :: sporder 77 character(len=1),intent(out) :: brvsb 78 character(len=15),intent(out) :: intsb,ptintsb,ptschsb,schsb 79 character(len=35),intent(out) :: intsbl 80 81 ! ************************************************************************* 82 83 intsbl="same" 84 !defaults for case spgroup is not well defined (eg chkprim 0) 85 brvsb="P" 86 intsb="1" 87 schsb="C1^1" 88 sporder=1 89 90 select case (spgroup) 91 case(1) 92 brvsb="P"; intsb="1"; schsb="C1^1"; sporder=1 93 case(2) 94 brvsb="P"; intsb="-1"; schsb="Ci^1"; sporder=2 95 case(3) 96 brvsb="P"; intsb="2"; schsb="C2^1"; sporder=2 97 select case (spgaxor) 98 case(1) 99 intsbl="P 2 _b = P 1 2 1" 100 case(2) 101 intsbl="P 2_a = P 2 1 1" 102 case(3) 103 intsbl="P 2 _c = P 1 1 2" 104 case default 105 intsbl="intsbl to be determined" 106 end select 107 case(4) 108 brvsb="P"; intsb="2_1"; schsb="C2^2"; sporder=2 109 select case (spgaxor) 110 case(1) 111 intsbl="P 2 1 _b = P 1 2_1 1" 112 case(2) 113 intsbl="P 2 1 _a = P 2_1 1 1" 114 case(3) 115 intsbl="P 2 1 _c = P 1 1 2_1" 116 case default 117 intsbl="intsbl to be determined" 118 end select 119 case(5) 120 brvsb="C"; intsb="2"; schsb="C2^3"; sporder=2 121 select case (spgaxor) 122 case(1) 123 intsbl="C 2 _b1 = C 1 2 1" 124 case(2) 125 intsbl="C 2 _a1 = B 2 1 1" 126 case(3) 127 intsbl="C 2 _a2 = C 2 1 1" 128 case(4) 129 intsbl="C 2 _a3 = I 2 1 1" 130 case(5) 131 intsbl="C 2 _b2 = A 1 2 1" 132 case(6) 133 intsbl="C 2 _b3 = I 1 2 1" 134 case(7) 135 intsbl="C 2 _c1 = A 1 1 2" 136 case(8) 137 intsbl="C 2 _c2 = B 1 1 2 = B 2" 138 case(9) 139 intsbl="C 2 _c3 = I 1 1 2" 140 case default 141 intsbl="intsbl to be determined" 142 end select 143 case(6) 144 brvsb="P"; intsb="m"; schsb="Cs^1"; sporder=2 145 select case (spgaxor) 146 case(1) 147 intsbl="P m _b = P 1 m 1" 148 case(2) 149 intsbl="P m _a = P m 1 1" 150 case(3) 151 intsbl="P m _c = P 1 1 m" 152 case default 153 intsbl="intsbl to be determined" 154 end select 155 case(7) 156 brvsb="P"; intsb="c"; schsb="Cs^2"; sporder=2 157 select case (spgaxor) 158 case(1) 159 intsbl="P c _b1 = P 1 c 1" 160 case(2) 161 intsbl="P c _a1 = P b 1 1" 162 case(3) 163 intsbl="P c _a2 = P n 1 1" 164 case(4) 165 intsbl="P c _a3 = P c 1 1" 166 case(5) 167 intsbl="P c _b2 = P 1 n 1" 168 case(6) 169 intsbl="P c _b3 = P 1 a 1" 170 case(7) 171 intsbl="P c _c1 = P 1 1 a" 172 case(8) 173 intsbl="P c _c2 = P 1 1 n" 174 case(9) 175 intsbl="P c _c3 = P 1 1 b = P b" 176 case default 177 intsbl="intsbl to be determined" 178 end select 179 case(8) 180 brvsb="C"; intsb="m"; schsb="Cs^3"; sporder=4 181 select case (spgaxor) 182 case(1) 183 intsbl="C m _b1 = C 1 m 1" 184 case(2) 185 intsbl="C m _a1 = B m 1 1" 186 case(3) 187 intsbl="C m _a2 = C m 1 1" 188 case(4) 189 intsbl="C m _a3 = I m 1 1" 190 case(5) 191 intsbl="C m _b2 = A 1 m 1" 192 case(6) 193 intsbl="C m _b3 = I 1 m 1" 194 case(7) 195 intsbl="C m _c1 = A 1 1 m" 196 case(8) 197 intsbl="C m _c2 = B 1 1 m = B m" 198 case(9) 199 intsbl="C m _c3 = I 1 1 m" 200 case default 201 intsbl="intsbl to be determined" 202 end select 203 case(9) 204 brvsb="C"; intsb="c"; schsb="Cs^4"; sporder=4 205 select case (spgaxor) 206 case(1) 207 intsbl="C c _b1 = C 1 c 1" 208 case(2) 209 intsbl="C c _a1 = B b 1 1" 210 case(3) 211 intsbl="C c _a2 = C n 1 1" 212 case(4) 213 intsbl="C c _a3 = I c 1 1" 214 case(5) 215 intsbl="C c _b2 = A 1 n 1" 216 case(6) 217 intsbl="C c _b3 = I 1 a 1" 218 case(7) 219 intsbl="C c _c1 = A 1 1 a" 220 case(8) 221 intsbl="C c _c2 = B 1 1 n" 222 case(9) 223 intsbl="C c _c3 = I 1 1 b" 224 case default 225 intsbl="intsbl to be determined" 226 end select 227 case(10) 228 brvsb="P"; intsb="2/m"; schsb="C2h^1"; sporder=4 229 select case (spgaxor) 230 case(1) 231 intsbl="P 2/m _b = P 1 2/m 1" 232 case(2) 233 intsbl="P 2/m _a = P 2/m 1 1" 234 case(3) 235 intsbl="P 2/m _c = P 1 1 2/m" 236 case default 237 intsbl="intsbl to be determined" 238 end select 239 case(11) 240 brvsb="P" 241 intsb="2_1/m" 242 schsb="C2h^2" 243 sporder=4 244 select case (spgaxor) 245 case(1) 246 intsbl="P 2_1/m _b = P 1 2_1/m 1" 247 case(2) 248 intsbl="P 2_1/m _a = P 2_1/m 1 1" 249 case(3) 250 intsbl="P 2_1/m _c = P 1 1 2_1/m" 251 case default 252 intsbl="intsbl to be determined" 253 end select 254 case(12) 255 brvsb="C"; intsb="2/m"; schsb="C2h^3"; sporder=8 256 select case (spgaxor) 257 case(1) 258 intsbl="C 2/m _b1 = C 1 2/m 1" 259 case(2) 260 intsbl="C 2/m _a1 = B 2/m 1 1" 261 case(3) 262 intsbl="C 2/m _a2 = C 2/m 1 1" 263 case(4) 264 intsbl="C 2/m _a3 = I 2/m 1 1" 265 case(5) 266 intsbl="C 2/m _b2 = A 1 2/m 1" 267 case(6) 268 intsbl="C 2/m _b3 = I 1 2/m 1" 269 case(7) 270 intsbl="C 2/m _c1 = A 1 1 2/m" 271 case(8) 272 intsbl="C 2/m _c2 = B 1 1 2/m = B 2/m" 273 case(9) 274 intsbl="C 2/m _c3 = I 1 1 2/m" 275 case default 276 intsbl="intsbl to be determined" 277 end select 278 case(13) 279 brvsb="P"; intsb="2/c"; schsb="C2h^4"; sporder=4 280 select case (spgaxor) 281 case(1) 282 intsbl="P 2/c _b1 = P 1 2/c 1" 283 case(2) 284 intsbl="P 2/c _a1 = P 2/b 1 1" 285 case(3) 286 intsbl="P 2/c _a2 = P 2/n 1 1" 287 case(4) 288 intsbl="P 2/c _a3 = P 2/c 1 1" 289 case(5) 290 intsbl="P 2/c _b2 = P 1 2/n 1" 291 case(6) 292 intsbl="P 2/c _b3 = P 1 2/a 1" 293 case(7) 294 intsbl="P 2/c _c1 = P 1 1 2/a" 295 case(8) 296 intsbl="P 2/c _c2 = P 1 1 2/n" 297 case(9) 298 intsbl="P 2/c _c3 = P 1 1 2/b = P 2/b" 299 case default 300 intsbl="intsbl to be determined" 301 end select 302 case(14) 303 brvsb="P"; intsb="2_1/c"; schsb="C2h^5"; sporder=4 304 select case (spgaxor) 305 case(1) 306 intsbl="P 2_1/c _b1 = P 1 2_1/c 1" 307 case(2) 308 intsbl="P 2_1/c _a1 = P 2_1/b 1 1" 309 case(3) 310 intsbl="P 2_1/c _a2 = P 2_1/n 1 1" 311 case(4) 312 intsbl="P 2_1/c _a3 = P 2_1/c 1 1" 313 case(5) 314 intsbl="P 2_1/c _b2 = P 1 2_1/n 1" 315 case(6) 316 intsbl="P 2_1/c _b3 = P 1 2_1/a 1" 317 case(7) 318 intsbl="P 2_1/c _c1 = P 1 1 2_1/a" 319 case(8) 320 intsbl="P 2_1/c _c2 = P 1 1 2_1/n" 321 case(9) 322 intsbl="P 2_1/c _c3 = P 1 1 2_1/b = P 2_1/b" 323 case default 324 intsbl="intsbl to be determined" 325 end select 326 case(15) 327 brvsb="C"; intsb="2/c"; schsb="C2h^6"; sporder=8 328 select case (spgaxor) 329 case(1) 330 intsbl="C 2/c _b1 = C 1 2/c 1" 331 case(2) 332 intsbl="C 2/c _a1 = B 2/b 1 1" 333 case(3) 334 intsbl="C 2/c _a2 = C 2/n 1 1" 335 case(4) 336 intsbl="C 2/c _a3 = I 2/c 1 1" 337 case(5) 338 intsbl="C 2/c _b2 = A 1 2/n 1" 339 case(6) 340 intsbl="C 2/c _b3 = I 1 2/a 1" 341 case(7) 342 intsbl="C 2/c _c1 = A 1 1 2/a" 343 case(8) 344 intsbl="C 2/c _c2 = B 1 1 2/n" 345 case(9) 346 intsbl="C 2/c _c3 = I 1 1 2/b" 347 case default 348 intsbl="intsbl to be determined" 349 end select 350 case(16) 351 brvsb="P"; intsb="2 2 2"; schsb="D2^1"; sporder=4 352 case(17) 353 brvsb="P"; intsb="2 2 2_1"; schsb="D2^2"; sporder=4 354 select case (spgaxor) 355 case(1) 356 intsbl="P 2 2 2_1" 357 case(2) 358 intsbl="P 2_1 2 2" 359 case(3) 360 intsbl="P 2 2_1 2" 361 case default 362 intsbl="intsbl to be determined" 363 end select 364 case(18) 365 brvsb="P"; intsb="2_1 2_1 2"; schsb="D2^3"; sporder=4 366 select case (spgaxor) 367 case(1) 368 intsbl="P 2_1 2_1 2" 369 case(2) 370 intsbl="P 2 2_1 2_1" 371 case(3) 372 intsbl="P 2_1 2 2_1" 373 case default 374 intsbl="intsbl to be determined" 375 end select 376 case(19) 377 brvsb="P"; intsb="2_1 2_1 2_1"; schsb="D2^4"; sporder=4 378 case(20) 379 schsb="D2^5"; sporder=8 380 select case (spgaxor) 381 case(1) 382 brvsb="C"; intsb="2 2 2_1" 383 case(2) 384 brvsb="A"; intsb="2_1 2 2" 385 case(3) 386 brvsb="B"; intsb="2 2_1 2" 387 case default 388 brvsb="X" 389 intsbl="intsbl to be determined" 390 end select 391 case(21) 392 schsb="D2^6"; sporder=8 393 select case (spgaxor) 394 case(1) 395 brvsb="C"; intsb="2 2 2" 396 case(2) 397 brvsb="A"; intsb="2 2 2" 398 case(3) 399 brvsb="B"; intsb="2 2 2" 400 case default 401 brvsb="X" 402 intsbl="intsbl to be determined" 403 end select 404 case(22) 405 brvsb="F"; intsb="2 2 2"; schsb="D2^7"; sporder=16 406 case(23) 407 brvsb="I"; intsb="2 2 2"; schsb="D2^8"; sporder=8 408 case(24) 409 brvsb="I"; intsb="2_1 2_1 2_1"; schsb="D2^9"; sporder=8 410 case(25) 411 brvsb="P"; schsb="C2v^1"; sporder=4 412 select case (spgaxor) 413 case(1) 414 intsb="m m 2" 415 case(2) 416 intsb="2 m m" 417 case(3) 418 intsb="m 2 m" 419 case default 420 intsb="intsb unknown" 421 end select 422 case(26) 423 brvsb="P"; schsb="C2v^2"; sporder=4 424 select case (spgaxor) 425 case(1) 426 intsb="m c 2_1" 427 case(2) 428 intsb="2_1 m a" 429 case(3) 430 intsb="b 2_1 m" 431 case(4) 432 intsb="m 2_1 b" 433 case(5) 434 intsb="c m 2_1" 435 case(6) 436 intsb="2_1 a m" 437 case default 438 intsb="intsb unknown" 439 end select 440 case(27) 441 brvsb="P"; schsb="C2v^3"; sporder=4 442 select case (spgaxor) 443 case(1) 444 intsb="c c 2" 445 case(2) 446 intsb="2 a a" 447 case(3) 448 intsb="b 2 b" 449 case default 450 intsb="intsb unknown" 451 end select 452 case(28) 453 brvsb="P"; schsb="C2v^4"; sporder=4 454 select case (spgaxor) 455 case(1) 456 intsb="m a 2" 457 case(2) 458 intsb="2 m b" 459 case(3) 460 intsb="c 2 m" 461 case(4) 462 intsb="m 2 a" 463 case(5) 464 intsb="b m 2" 465 case(6) 466 intsb="2 c m" 467 case default 468 intsb="intsb unknown" 469 end select 470 case(29) 471 brvsb="P"; schsb="C2v^5"; sporder=4 472 select case (spgaxor) 473 case(1) 474 intsb="c a 2_1" 475 case(2) 476 intsb="2_1 a b" 477 case(3) 478 intsb="c 2_1 b" 479 case(4) 480 intsb="b 2_1 a" 481 case(5) 482 intsb="b c 2_1" 483 case(6) 484 intsb="2_1 c a" 485 case default 486 intsb="intsb unknown" 487 end select 488 case(30) 489 brvsb="P"; schsb="C2v^6"; sporder=4 490 select case (spgaxor) 491 case(1) 492 intsb="n c 2" 493 case(2) 494 intsb="2 n a" 495 case(3) 496 intsb="b 2 n" 497 case(4) 498 intsb="n 2 b" 499 case(5) 500 intsb="c n 2" 501 case(6) 502 intsb="2 a n" 503 case default 504 intsb="intsb unknown" 505 end select 506 case(31) 507 brvsb="P"; schsb="C2v^7"; sporder=4 508 select case (spgaxor) 509 case(1) 510 intsb="m n 2_1" 511 case(2) 512 intsb="2_1 m n" 513 case(3) 514 intsb="n 2_1 m" 515 case(4) 516 intsb="m 2_1 n" 517 case(5) 518 intsb="n m 2_1" 519 case(6) 520 intsb="2_1 n m" 521 case default 522 intsb="intsb unknown" 523 end select 524 case(32) 525 brvsb="P"; schsb="C2v^8"; sporder=4 526 select case (spgaxor) 527 case(1) 528 intsb="b a 2" 529 case(2) 530 intsb="2 c b" 531 case(3) 532 intsb="c 2 a" 533 case default 534 intsb="intsb unknown" 535 end select 536 case(33) 537 brvsb="P"; schsb="C2v^9"; sporder=4 538 select case (spgaxor) 539 case(1) 540 intsb="n a 2_1" 541 case(2) 542 intsb="2_1 n b" 543 case(3) 544 intsb="c 2_1 n" 545 case(4) 546 intsb="n 2_1 a" 547 case(5) 548 intsb="b n 2_1" 549 case(6) 550 intsb="2_1 c n" 551 case default 552 intsb="intsb unknown" 553 end select 554 case(34) 555 brvsb="P"; schsb="C2v^10"; sporder=4 556 select case (spgaxor) 557 case(1) 558 intsb="n n 2" 559 case(2) 560 intsb="2 n n" 561 case(3) 562 intsb="n 2 n" 563 case default 564 intsb="intsb unknown" 565 end select 566 case(35) 567 schsb="C2v^11"; sporder=8 568 select case (spgaxor) 569 case(1) 570 brvsb="C"; intsb="m m 2" 571 case(2) 572 brvsb="A"; intsb="2 m m" 573 case(3) 574 brvsb="B"; intsb="m 2 m" 575 case default 576 brvsb="X" 577 intsb="intsb unknown" 578 end select 579 case(36) 580 schsb="C2v^12"; sporder=8 581 select case (spgaxor) 582 case(1) 583 brvsb="C"; intsb="m c 2_1" 584 case(2) 585 brvsb="A"; intsb="2_1 m a" 586 case(3) 587 brvsb="B"; intsb="b 2_1 m" 588 case(4) 589 brvsb="B"; intsb="m 2_1 b" 590 case(5) 591 brvsb="C"; intsb="c m 2_1" 592 case(6) 593 brvsb="A"; intsb="2_1 a m" 594 case default 595 brvsb="X" 596 intsb="intsb unknown" 597 end select 598 case(37) 599 schsb="C2v^13"; sporder=8 600 select case (spgaxor) 601 case(1) 602 brvsb="C"; intsb="c c 2" 603 case(2) 604 brvsb="A"; intsb="2 a a" 605 case(3) 606 brvsb="B"; intsb="b 2 b" 607 case default 608 brvsb="X" 609 intsb="intsb unknown" 610 end select 611 case(38) 612 schsb="C2v^14"; sporder=8 613 select case (spgaxor) 614 case(1) 615 brvsb="A"; intsb="m m 2" 616 case(2) 617 brvsb="B"; intsb="2 m m" 618 case(3) 619 brvsb="C"; intsb="m 2 m" 620 case(4) 621 brvsb="A"; intsb="m 2 m" 622 case(5) 623 brvsb="B"; intsb="m m 2" 624 case(6) 625 brvsb="C"; intsb="2 m m" 626 case default 627 brvsb="X" 628 intsb="intsb unknown" 629 end select 630 case(39) 631 schsb="C2v^15"; sporder=8 632 select case (spgaxor) 633 case(1) 634 brvsb="A"; intsb="b m 2" 635 case(2) 636 brvsb="B"; intsb="2 c m" 637 case(3) 638 brvsb="C"; intsb="m 2 a" 639 case(4) 640 brvsb="A"; intsb="c 2 m" 641 case(5) 642 brvsb="B"; intsb="m a 2" 643 case(6) 644 brvsb="C"; intsb="2 m b" 645 case default 646 brvsb="X" 647 intsb="intsb unknown" 648 end select 649 case(40) 650 schsb="C2v^16"; sporder=8 651 select case (spgaxor) 652 case(1) 653 brvsb="A"; intsb="m a 2" 654 case(2) 655 brvsb="B"; intsb="2 m b" 656 case(3) 657 brvsb="C"; intsb="c 2 m" 658 case(4) 659 brvsb="A"; intsb="m 2 a" 660 case(5) 661 brvsb="B"; intsb="b m 2" 662 case(6) 663 brvsb="C"; intsb="2 c m" 664 case default 665 brvsb="X" 666 intsb="intsb unknown" 667 end select 668 case(41) 669 schsb="C2v^17"; sporder=8 670 select case (spgaxor) 671 case(1) 672 brvsb="A"; intsb="b a 2" 673 case(2) 674 brvsb="B"; intsb="2 c b" 675 case(3) 676 brvsb="C"; intsb="c 2 a" 677 case(4) 678 brvsb="A"; intsb="c 2 a" 679 case(5) 680 brvsb="B"; intsb="b a 2" 681 case(6) 682 brvsb="C"; intsb="2 c b" 683 case default 684 brvsb="X" 685 intsb="intsb unknown" 686 end select 687 case(42) 688 brvsb="F"; schsb="C2v^18"; sporder=16 689 select case (spgaxor) 690 case(1) 691 intsb="m m 2" 692 case(2) 693 intsb="2 m m" 694 case(3) 695 intsb="m 2 m" 696 case default 697 intsb="intsb unknown" 698 end select 699 case(43) 700 brvsb="F"; schsb="C2v^19"; sporder=16 701 select case (spgaxor) 702 case(1) 703 intsb="d d 2" 704 case(2) 705 intsb="2 d d" 706 case(3) 707 intsb="d 2 d" 708 case default 709 intsb="intsb unknown" 710 end select 711 case(44) 712 brvsb="I"; schsb="C2v^20"; sporder=8 713 select case (spgaxor) 714 case(1) 715 intsb="m m 2" 716 case(2) 717 intsb="2 m m" 718 case(3) 719 intsb="m 2 m" 720 case default 721 intsb="intsb unknown" 722 end select 723 case(45) 724 brvsb="I"; schsb="C2v^21"; sporder=8 725 select case (spgaxor) 726 case(1) 727 intsb="b a 2" 728 case(2) 729 intsb="2 c b" 730 case(3) 731 intsb="c 2 a" 732 case default 733 intsb="intsb unknown" 734 end select 735 case(46) 736 brvsb="I"; schsb="C2v^22"; sporder=8 737 select case (spgaxor) 738 case(1) 739 intsb="m a 2" 740 case(2) 741 intsb="2 m b" 742 case(3) 743 intsb="c 2 m" 744 case(4) 745 intsb="m 2 a" 746 case(5) 747 intsb="b m 2" 748 case(6) 749 intsb="2 c m" 750 case default 751 intsb="intsb unknown" 752 end select 753 case(47) 754 brvsb="P"; intsb="m m m"; schsb="D2h^1"; sporder=8 755 case(48) 756 brvsb="P"; intsb="n n n"; schsb="D2h^2"; sporder=8 757 select case (spgorig) 758 case(1) 759 intsbl="n n n _1" 760 case(2) 761 intsbl="n n n _2" 762 case default 763 intsbl="intsbl to be determined" 764 end select 765 case(49) 766 brvsb="P"; schsb="D2h^3"; sporder=8 767 select case (spgaxor) 768 case(1) 769 intsb="c c m" 770 case(2) 771 intsb="m a a" 772 case(3) 773 intsb="b m b" 774 case default 775 intsb="intsb unknown" 776 end select 777 case(50) 778 brvsb="P"; schsb="D2h^4"; sporder=8 779 select case(spgorig) 780 case(1) 781 select case(spgaxor) 782 case(1) 783 intsb="b a n"; intsbl="b a n _1" 784 case(2) 785 intsb="n c b"; intsbl="n c b _1" 786 case(3) 787 intsb="c n a"; intsbl="c n a _1" 788 case default 789 intsb="intsb unknown" 790 intsbl="intsbl to be determined" 791 end select 792 case(2) 793 select case(spgaxor) 794 case(5) 795 intsb="b a n"; intsbl="b a n _2" 796 case(6) 797 intsb="n c b"; intsbl="n c b _2" 798 case(4) 799 intsb="c n a"; intsbl="c n a _2" 800 case default 801 intsb="intsb unknown" 802 intsbl="intsbl to be determined" 803 end select 804 case default 805 intsb="intsb unknown" 806 intsbl="intsbl to be determined" 807 end select 808 case(51) 809 brvsb="P"; schsb="D2h^5"; sporder=8 810 select case (spgaxor) 811 case(1) 812 intsb="m m a" 813 case(2) 814 intsb="b m m" 815 case(3) 816 intsb="m c m" 817 case(4) 818 intsb="m a m" 819 case(5) 820 intsb="m m b" 821 case(6) 822 intsb="c m m" 823 case default 824 intsb="intsb unknown" 825 end select 826 case(52) 827 brvsb="P"; schsb="D2h^6"; sporder=8 828 select case (spgaxor) 829 case(1) 830 intsb="n n a" 831 case(2) 832 intsb="b n n" 833 case(3) 834 intsb="n c n" 835 case(4) 836 intsb="n a n" 837 case(5) 838 intsb="n n b" 839 case(6) 840 intsb="c n n" 841 case default 842 intsb="intsb unknown" 843 end select 844 case(53) 845 brvsb="P" 846 schsb="D2h^7" 847 sporder=8 848 select case (spgaxor) 849 case(1) 850 intsb="m n a" 851 case(2) 852 intsb="b m n" 853 case(3) 854 intsb="n c m" 855 case(4) 856 intsb="m a n" 857 case(5) 858 intsb="n m b" 859 case(6) 860 intsb="c n m" 861 case default 862 intsb="intsb unknown" 863 end select 864 case(54) 865 brvsb="P"; schsb="D2h^8"; sporder=8 866 select case (spgaxor) 867 case(1) 868 intsb="c c a" 869 case(2) 870 intsb="b a a" 871 case(3) 872 intsb="b c b" 873 case(4) 874 intsb="b a b" 875 case(5) 876 intsb="c c b" 877 case(6) 878 intsb="c a a" 879 case default 880 intsb="intsb unknown" 881 end select 882 case(55) 883 brvsb="P"; schsb="D2h^9"; sporder=8 884 select case (spgaxor) 885 case(1) 886 intsb="b a m" 887 case(2) 888 intsb="m c b" 889 case(3) 890 intsb="c m a" 891 case default 892 intsb="intsb unknown" 893 end select 894 case(56) 895 brvsb="P"; schsb="D2h^10"; sporder=8 896 select case (spgaxor) 897 case(1) 898 intsb="c c n" 899 case(2) 900 intsb="n a a" 901 case(3) 902 intsb="b n b" 903 case default 904 intsb="intsb unknown" 905 end select 906 case(57) 907 brvsb="P"; schsb="D2h^11"; sporder=8 908 select case (spgaxor) 909 case(1) 910 intsb="b c m" 911 case(2) 912 intsb="m c a" 913 case(3) 914 intsb="b m a" 915 case(4) 916 intsb="c m b" 917 case(5) 918 intsb="c a m" 919 case(6) 920 intsb="m a b" 921 case default 922 intsb="intsb unknown" 923 end select 924 case(58) 925 brvsb="P"; schsb="D2h^12"; sporder=8 926 select case (spgaxor) 927 case(1) 928 intsb="n n m" 929 case(2) 930 intsb="m n n" 931 case(3) 932 intsb="n m n" 933 case default 934 intsb="intsb unknown" 935 end select 936 case(59) 937 brvsb="P"; schsb="D2h^13"; sporder=8 938 if (spgorig==1) then 939 select case (spgaxor) 940 case(1) 941 intsb="m m n"; intsbl="m m n _1" 942 case(2) 943 intsb="m m n"; intsbl="n m m _1" 944 case(3) 945 intsb="m m n"; intsbl="m n m _1" 946 case default 947 intsb="intsb unknown" 948 intsbl="intsbl to be determined" 949 end select 950 else if(spgorig==2) then 951 select case (spgaxor) 952 case(5) 953 intsb="m m n"; intsbl="m m n _2" 954 case(6) 955 intsb="m m n"; intsbl="n m m _2" 956 case(4) 957 intsb="m m n"; intsbl="m n m _2" 958 case default 959 intsb="intsb unknown" 960 intsbl="intsbl to be determined" 961 end select 962 else 963 intsb="intsb unknown" 964 intsbl="intsbl to be determined" 965 end if 966 case(60) 967 brvsb="P"; schsb="D2h^14"; sporder=8 968 select case (spgaxor) 969 case(1) 970 intsb="b c n" 971 case(2) 972 intsb="n c a" 973 case(3) 974 intsb="b n a" 975 case(4) 976 intsb="c n b" 977 case(5) 978 intsb="c a n" 979 case(6) 980 intsb="n a b" 981 case default 982 intsb="intsb unknown" 983 end select 984 case(61) 985 brvsb="P"; schsb="D2h^15"; sporder=8 986 if (spgaxor==1)then 987 intsb="b c a" 988 else if (spgaxor==2)then 989 intsb="c a b" 990 else 991 intsb="intsb unknown" 992 end if 993 case(62) 994 brvsb="P"; schsb="D2h^16"; sporder=8 995 select case (spgaxor) 996 case(1) 997 intsb="n m a" 998 case(2) 999 intsb="b n m" 1000 case(3) 1001 intsb="m c n" 1002 case(4) 1003 intsb="n a m" 1004 case(5) 1005 intsb="m n b" 1006 case(6) 1007 intsb="c m n" 1008 case default 1009 intsb="intsb unknown" 1010 end select 1011 case(63) 1012 schsb="D2h^17"; sporder=16 1013 select case (spgaxor) 1014 case(1) 1015 brvsb="C"; intsb="m c m" 1016 case(2) 1017 brvsb="A"; intsb="m m a" 1018 case(3) 1019 brvsb="B"; intsb="b m m" 1020 case(4) 1021 brvsb="B"; intsb="m m b" 1022 case(5) 1023 brvsb="C"; intsb="c m m" 1024 case(6) 1025 brvsb="A"; intsb="m a m" 1026 case default 1027 brvsb="X" 1028 intsbl="intsbl unknown" 1029 end select 1030 case(64) 1031 schsb="D2h^18"; sporder=16 1032 select case (spgaxor) 1033 case(1) 1034 brvsb="C"; intsb="m c a" 1035 case(2) 1036 brvsb="A"; intsb="b m a" 1037 case(3) 1038 brvsb="B"; intsb="b c m" 1039 case(4) 1040 brvsb="B"; intsb="m a b" 1041 case(5) 1042 brvsb="C"; intsb="c m b" 1043 case(6) 1044 brvsb="A"; intsb="c a m" 1045 case default 1046 brvsb="X" 1047 intsb="intsb unknown" 1048 end select 1049 case(65) 1050 schsb="D2h^19"; sporder=16 1051 select case (spgaxor) 1052 case(1) 1053 brvsb="C"; intsb="m m m" 1054 case(2) 1055 brvsb="A"; intsb="m m m" 1056 case(3) 1057 brvsb="B"; intsb="m m m" 1058 case default 1059 brvsb="X" 1060 intsb="intsb unknown" 1061 end select 1062 case(66) 1063 schsb="D2h^20"; sporder=16 1064 select case (spgaxor) 1065 case(1) 1066 brvsb="C"; intsb="c c m" 1067 case(2) 1068 brvsb="A"; intsb="m a a" 1069 case(3) 1070 brvsb="B"; intsb="b m b" 1071 case default 1072 brvsb="X" 1073 intsb="intsb unknown" 1074 end select 1075 case(67) 1076 schsb="D2h^21"; sporder=16 1077 select case (spgaxor) 1078 case(1) 1079 brvsb="C"; intsb="m m a" 1080 case(2) 1081 brvsb="A"; intsb="b m m" 1082 case(3) 1083 brvsb="B"; intsb="m c m" 1084 case(4) 1085 brvsb="B"; intsb="m a m" 1086 case(5) 1087 brvsb="C"; intsb="m m b" 1088 case(6) 1089 brvsb="A"; intsb="c m m" 1090 case default 1091 brvsb="X" 1092 intsb="intsb unknown" 1093 end select 1094 case(68) 1095 schsb="D2h^22"; sporder=16 1096 if (spgorig==1) then 1097 select case (spgaxor) 1098 case(1) 1099 brvsb="C"; intsb="c c a"; intsbl="c c a _1" 1100 case(2) 1101 brvsb="A"; intsb="b a a"; intsbl="b a a _1" 1102 case(3) 1103 brvsb="B"; intsb="b c b"; intsbl="b c b _1" 1104 case(4) 1105 brvsb="B"; intsb="b a b"; intsbl="b a b _1" 1106 case(5) 1107 brvsb="C"; intsb="c c b"; intsbl="c c b _1" 1108 case(6) 1109 brvsb="A"; intsb="c a a"; intsbl="c a a _1" 1110 case default 1111 brvsb="X" 1112 intsb="intsb unknown" 1113 intsbl="intsbl to be determined" 1114 end select 1115 else if(spgorig==2)then 1116 select case (spgaxor) 1117 case(1) 1118 brvsb="C"; intsb="c c a"; intsbl="c c a _2" 1119 case(2) 1120 brvsb="A"; intsb="b a a"; intsbl="b a a _2" 1121 case(3) 1122 brvsb="B"; intsb="b c b"; intsbl="b c b _2" 1123 case(4) 1124 brvsb="B"; intsb="b a b"; intsbl="b a b _2" 1125 case(5) 1126 brvsb="C"; intsb="c c b"; intsbl="c c b _2" 1127 case(6) 1128 brvsb="A"; intsb="c a a"; intsbl="c a a _2" 1129 case default 1130 brvsb="X" 1131 intsb="intsb unknown" 1132 intsbl="intsbl to be determined" 1133 end select 1134 else 1135 brvsb="X" 1136 intsb="intsb unknown" 1137 intsbl="intsbl to be determined" 1138 end if 1139 case(69) 1140 brvsb="F"; intsb="m m m"; schsb="D2h^23"; sporder=32 1141 case(70) 1142 brvsb="F"; intsb="d d d"; schsb="D2h^24"; sporder=32 1143 if (spgorig==1)then 1144 intsbl="d d d _1" 1145 else if (spgorig==2)then 1146 intsbl="d d d _2" 1147 else 1148 intsbl="intsbl to be determined" 1149 end if 1150 case(71) 1151 brvsb="I"; intsb="m m m"; schsb="D2h^25"; sporder=16 1152 case(72) 1153 brvsb="I"; schsb="D2h^26"; sporder=16 1154 select case (spgaxor) 1155 case(1) 1156 intsb="b a m" 1157 case(2) 1158 intsb="m c b" 1159 case(3) 1160 intsb="c m a" 1161 case default 1162 intsb="intsb unknown" 1163 end select 1164 case(73) 1165 brvsb="I"; schsb="D2h^27"; sporder=16 1166 if (spgorig==1)then 1167 intsb="b c a" 1168 else if (spgorig==2)then 1169 intsb="c a b" 1170 else 1171 intsb="intsb unknown" 1172 end if 1173 case(74) 1174 brvsb="I"; schsb="D2h^28"; sporder=16 1175 select case (spgaxor) 1176 case(1) 1177 intsb="m m a" 1178 case(2) 1179 intsb="b m m" 1180 case(3) 1181 intsb="m c m" 1182 case(4) 1183 intsb="m a m" 1184 case(5) 1185 intsb="m m b" 1186 case(6) 1187 intsb="c m m" 1188 case default 1189 intsb="intsb unknown" 1190 end select 1191 case(75) 1192 brvsb="P"; intsb="4"; schsb="C4^1"; sporder=4 1193 case(76) 1194 brvsb="P"; intsb="4_1"; schsb="C4^2"; sporder=4 1195 case(77) 1196 brvsb="P"; intsb="4_2"; schsb="C4^3"; sporder=4 1197 case(78) 1198 brvsb="P"; intsb="4_3"; schsb="C4^4"; sporder=4 1199 case(79) 1200 brvsb="I"; intsb="4"; schsb="C4^5"; sporder=8 1201 case(80) 1202 brvsb="I"; intsb="4_1"; schsb="C4^6"; sporder=8 1203 case(81) 1204 brvsb="P"; intsb="-4"; schsb="S4^1"; sporder=4 1205 case(82) 1206 brvsb="I"; intsb="-4"; schsb="S4^2"; sporder=8 1207 case(83) 1208 brvsb="P"; intsb="4/m"; schsb="C4h^1"; sporder=8 1209 case(84) 1210 brvsb="P"; intsb="4_2/m"; schsb="C4h^2"; sporder=8 1211 case(85) 1212 brvsb="P"; intsb="4/n"; schsb="C4h^3"; sporder=8 1213 if (spgorig==1)then 1214 intsbl="4/n _1" 1215 else if (spgorig==2)then 1216 intsbl="4/n _2" 1217 else 1218 intsbl="intsbl to be determined" 1219 end if 1220 case(86) 1221 brvsb="P"; intsb="4_2/n"; schsb="C4h^4"; sporder=8 1222 if (spgorig==1)then 1223 intsbl="4_2/n _1" 1224 else if (spgorig==2)then 1225 intsbl="4_2/n _2" 1226 else 1227 intsbl="intsbl to be determined" 1228 end if 1229 case(87) 1230 brvsb="I"; intsb="4/m"; schsb="C4h^5"; sporder=16 1231 case(88) 1232 brvsb="I"; intsb="4_1/a"; schsb="C4h^6"; sporder=16 1233 if (spgorig==1)then 1234 intsbl="4_1/a _1" 1235 else if (spgorig==2)then 1236 intsbl="4_1/a _2" 1237 else 1238 intsbl="intsbl to be determined" 1239 end if 1240 case(89) 1241 brvsb="P"; intsb="4 2 2"; schsb="D4^1"; sporder=8 1242 case(90) 1243 brvsb="P"; intsb="4 2_1 2"; schsb="D4^2"; sporder=8 1244 case(91) 1245 brvsb="P"; intsb="4_1 2 2"; schsb="D4^3"; sporder=8 1246 case(92) 1247 brvsb="P"; intsb="4_1 2_1 2"; schsb="D4^4"; sporder=8 1248 case(93) 1249 brvsb="P"; intsb="4_2 2 2"; schsb="D4^5"; sporder=8 1250 case(94) 1251 brvsb="P"; intsb="4_2 2_1 2"; schsb="D4^6"; sporder=8 1252 case(95) 1253 brvsb="P"; intsb="4_3 2 2"; schsb="D4^7"; sporder=8 1254 case(96) 1255 brvsb="P"; intsb="4_3 2_1 2"; schsb="D4^8"; sporder=8 1256 case(97) 1257 brvsb="I"; intsb="4 2 2"; schsb="D4^9"; sporder=16 1258 case(98) 1259 brvsb="I"; intsb="4_1 2 2"; schsb="D4^10"; sporder=16 1260 case(99) 1261 brvsb="P"; intsb="4 m m"; schsb="C4v^1"; sporder=8 1262 case(100) 1263 brvsb="P"; intsb="4 b m"; schsb="C4v^2"; sporder=8 1264 case(101) 1265 brvsb="P"; intsb="4_2 c m"; schsb="C4v^3"; sporder=8 1266 case(102) 1267 brvsb="P"; intsb="4_2 n m"; schsb="C4v^4"; sporder=8 1268 case(103) 1269 brvsb="P"; intsb="4 c c"; schsb="C4v^5"; sporder=8 1270 case(104) 1271 brvsb="P"; intsb="4 n c"; schsb="C4v^6"; sporder=8 1272 case(105) 1273 brvsb="P"; intsb="4_2 m c"; schsb="C4v^7"; sporder=8 1274 case(106) 1275 brvsb="P"; intsb="4_2 b c"; schsb="C4v^8"; sporder=8 1276 case(107) 1277 brvsb="I"; intsb="4 m m"; schsb="C4v^9"; sporder=16 1278 case(108) 1279 brvsb="I"; intsb="4 c m"; schsb="C4v^10"; sporder=16 1280 case(109) 1281 brvsb="I"; intsb="4_1 m d"; schsb="C4v^11"; sporder=16 1282 case(110) 1283 brvsb="I"; intsb="4_1 c d"; schsb="C4v^12"; sporder=16 1284 case(111) 1285 brvsb="P"; intsb="-4 2 m"; schsb="D2d^1"; sporder=8 1286 case(112) 1287 brvsb="P"; intsb="-4 2 c"; schsb="D2d^2"; sporder=8 1288 case(113) 1289 brvsb="P"; intsb="-4 2_1 m"; schsb="D2d^3"; sporder=8 1290 case(114) 1291 brvsb="P"; intsb="-4 2_1 c"; schsb="D2d^4"; sporder=8 1292 case(115) 1293 brvsb="P"; intsb="-4 m 2"; schsb="D2d^5"; sporder=8 1294 case(116) 1295 brvsb="P"; intsb="-4 c 2"; schsb="D2d^6"; sporder=8 1296 case(117) 1297 brvsb="P"; intsb="-4 b 2"; schsb="D2d^7"; sporder=8 1298 case(118) 1299 brvsb="P"; intsb="-4 n 2"; schsb="D2d^8"; sporder=8 1300 case(119) 1301 brvsb="I"; intsb="-4 m 2"; schsb="D2d^9"; sporder=16 1302 case(120) 1303 brvsb="I"; intsb="-4 c 2"; schsb="D2d^10"; sporder=16 1304 case(121) 1305 brvsb="I"; intsb="-4 2 m"; schsb="D2d^11"; sporder=16 1306 case(122) 1307 brvsb="I"; intsb="-4 2 d"; schsb="D2d^12"; sporder=16 1308 case(123) 1309 brvsb="P"; intsb="4/m m m"; schsb="D4h^1"; sporder=16 1310 case(124) 1311 brvsb="P"; intsb="4/m c c"; schsb="D4h^2"; sporder=16 1312 case(125) 1313 brvsb="P"; intsb="4/n b m"; schsb="D4h^3"; sporder=16 1314 if (spgorig==1)then 1315 intsbl="4/n b m _1" 1316 else if (spgorig==2)then 1317 intsbl="4/n b m _2" 1318 else 1319 intsbl="intsbl to be determined" 1320 end if 1321 case(126) 1322 brvsb="P"; intsb="4/n n c"; schsb="D4h^4"; sporder=16 1323 if (spgorig==1)then 1324 intsbl="4/n n c _1" 1325 else if (spgorig==2)then 1326 intsbl="4/n n c _2" 1327 else 1328 intsbl="intsbl to be determined" 1329 end if 1330 case(127) 1331 brvsb="P"; intsb="4/m b m"; schsb="D4h^5"; sporder=16 1332 case(128) 1333 brvsb="P"; intsb="4/m n c"; schsb="D4h^6"; sporder=16 1334 case(129) 1335 brvsb="P"; intsb="4/n m m"; schsb="D4h^7"; sporder=16 1336 if (spgorig==1)then 1337 intsbl="4/n m m _1" 1338 else if (spgorig==2)then 1339 intsbl="4/n m m _2" 1340 else 1341 intsbl="intsbl to be determined" 1342 end if 1343 case(130) 1344 brvsb="P"; intsb="4/n c c"; schsb="D4h^8"; sporder=16 1345 if (spgorig==1)then 1346 intsbl="4/n c c _1" 1347 else if (spgorig==2) then 1348 intsbl="4/n c c _2" 1349 else 1350 intsbl="intsbl to be determined" 1351 end if 1352 case(131) 1353 brvsb="P"; intsb="4_2/m m c"; schsb="D4h^9"; sporder=16 1354 case(132) 1355 brvsb="P"; intsb="4_2/m c m"; schsb="D4h^10"; sporder=16 1356 case(133) 1357 brvsb="P"; intsb="4_2/n b c"; schsb="D4h^11"; sporder=16 1358 if (spgorig==1)then 1359 intsbl="4_2/n b c _1" 1360 else if (spgorig==2)then 1361 intsbl="4_2/n b c _2" 1362 else 1363 intsbl="intsbl to be determined" 1364 end if 1365 case(134) 1366 brvsb="P"; intsb="4_2/n n m"; schsb="D4h^12"; sporder=16 1367 if (spgorig==1)then 1368 intsbl="4_2/n n m _1" 1369 else if (spgorig==2)then 1370 intsbl="4_2/n n m _2" 1371 else 1372 intsbl="intsbl to be determined" 1373 end if 1374 case(135) 1375 brvsb="P"; intsb="4_2/m b c"; schsb="D4h^13"; sporder=16 1376 case(136) 1377 brvsb="P"; intsb="4_2/m n m"; schsb="D4h^14"; sporder=16 1378 case(137) 1379 brvsb="P"; intsb="4_2/n m c"; schsb="D4h^15"; sporder=16 1380 if (spgorig==1)then 1381 intsbl="4_2/n m c _1" 1382 else if (spgorig==2)then 1383 intsbl="4_2/n m c _2" 1384 else 1385 intsbl="intsbl to be determined" 1386 end if 1387 case(138) 1388 brvsb="P"; intsb="4_2/n c m"; schsb="D4h^16"; sporder=16 1389 if (spgorig==1)then 1390 intsbl="4_2/n c m _1" 1391 else if (spgorig==2)then 1392 intsbl="4_2/n c m _2" 1393 else 1394 intsbl="intsbl to be determined" 1395 end if 1396 case(139) 1397 brvsb="I"; intsb="4/m m m"; schsb="D4h^17"; sporder=32 1398 case(140) 1399 brvsb="I"; intsb="4/m c m"; schsb="D4h^18"; sporder=32 1400 case(141) 1401 brvsb="I"; intsb="4_1/a m d"; schsb="D4h^19"; sporder=32 1402 if (spgorig==1)then 1403 intsbl="4_1/a m d _1" 1404 else if (spgorig==2)then 1405 intsbl="4_1/a m d _2" 1406 else 1407 intsbl="intsbl to be determined" 1408 end if 1409 case(142) 1410 brvsb="I"; intsb="4_1/a c d"; schsb="D4h^20"; sporder=32 1411 if (spgorig==1)then 1412 intsbl="4_1/a c d _1" 1413 else if (spgorig==2)then 1414 intsbl="4_1/a c d _2" 1415 else 1416 intsbl="intsbl to be determined" 1417 end if 1418 case(143) 1419 brvsb="P"; intsb="3"; schsb="C3^1"; sporder=3 1420 case(144) 1421 brvsb="P"; intsb="3_1"; schsb="C3^2"; sporder=3 1422 case(145) 1423 brvsb="P"; intsb="3_2"; schsb="C3^3"; sporder=3 1424 case(146) 1425 brvsb="R"; intsb="3"; schsb="C3^4" 1426 if (spgorig==1)then 1427 intsbl="3 _H" ; sporder=9 1428 else if (spgorig==2)then 1429 intsbl="3 _R" ; sporder=3 1430 else 1431 intsbl="intsbl to be determined" 1432 end if 1433 case(147) 1434 brvsb="P"; intsb="-3"; schsb="C3i^1"; sporder=6 1435 case(148) 1436 brvsb="R"; intsb="-3"; schsb="C3i^2" 1437 if (spgorig==1) then 1438 intsbl="-3 _H" ; sporder=9 1439 else if (spgorig==2) then 1440 intsbl="-3 _R" ; sporder=3 1441 else 1442 intsbl="intsbl to be determined" 1443 end if 1444 case(149) 1445 brvsb="P"; intsb="3 1 2"; schsb="D3^1"; sporder=6 1446 case(150) 1447 brvsb="P"; intsb="3 2 1"; schsb="D3^2"; sporder=6 1448 case(151) 1449 brvsb="P"; intsb="3_1 1 2"; schsb="D3^3"; sporder=6 1450 case(152) 1451 brvsb="P"; intsb="3_1 2 1"; schsb="D3^4"; sporder=6 1452 case(153) 1453 brvsb="P"; intsb="3_2 1 2"; schsb="D3^5"; sporder=6 1454 case(154) 1455 brvsb="P"; intsb="3_2 2 1"; schsb="D3^6"; sporder=6 1456 case(155) 1457 brvsb="R"; intsb="3 2"; schsb="D3^7" 1458 if (spgorig==1) then 1459 intsbl="3 2 _H" ; sporder=18 1460 else if (spgorig==2) then 1461 intsbl="3 2 _R" ; sporder=6 1462 else 1463 intsbl="intsbl to be determined" 1464 end if 1465 case(156) 1466 brvsb="P"; intsb="3 m 1"; schsb="C3v^1"; sporder=6 1467 case(157) 1468 brvsb="P"; intsb="3 1 m"; schsb="C3v^2"; sporder=6 1469 case(158) 1470 brvsb="P"; intsb="3 c 1"; schsb="C3v^3"; sporder=6 1471 case(159) 1472 brvsb="P"; intsb="3 1 c"; schsb="C3v^4"; sporder=6 1473 case(160) 1474 brvsb="R"; intsb="3 m"; schsb="C3v^5" 1475 if (spgorig==1) then 1476 intsbl="3 m _H" ; sporder=18 1477 else if (spgorig==2) then 1478 intsbl="3 m _R" ; sporder=6 1479 else 1480 intsbl="intsbl to be determined" 1481 end if 1482 case(161) 1483 brvsb="R"; intsb="3 c"; schsb="C3v^6" 1484 if (spgorig==1) then 1485 intsbl="3 m _H" ; sporder=18 1486 else if (spgorig==2)then 1487 intsbl="3 m _R" ; sporder=6 1488 else 1489 intsbl="intsbl to be determined" 1490 end if 1491 case(162) 1492 brvsb="P"; intsb="-3 1 m"; schsb="D3d^1"; sporder=12 1493 case(163) 1494 brvsb="P"; intsb="-3 1 c"; schsb="D3d^2"; sporder=12 1495 case(164) 1496 brvsb="P"; intsb="-3 m 1"; schsb="D3d^3"; sporder=12 1497 case(165) 1498 brvsb="P"; intsb="-3 c 1"; schsb="D3d^4"; sporder=12 1499 case(166) 1500 brvsb="R"; intsb="-3 m"; schsb="D3d^5" 1501 if (spgorig==1) then 1502 intsbl="3 m _H"; sporder=18 1503 else if (spgorig==2) then 1504 intsbl="3 m _R"; sporder=6 1505 else 1506 intsbl="intsbl to be determined" 1507 end if 1508 case(167) 1509 brvsb="R"; intsb="-3 c"; schsb="D3d^6" 1510 if (spgorig==1) then 1511 intsbl="-3 c _H"; sporder=36 1512 else if (spgorig==2) then 1513 intsbl="-3 c _R"; sporder=12 1514 else 1515 intsbl="intsbl to be determined" 1516 sporder=-1 1517 end if 1518 case(168) 1519 brvsb="P"; intsb="6"; schsb="C6^1"; sporder=6 1520 case(169) 1521 brvsb="P"; intsb="6_1"; schsb="C6^2"; sporder=6 1522 case(170) 1523 brvsb="P"; intsb="6_5"; schsb="C6^3"; sporder=6 1524 case(171) 1525 brvsb="P"; intsb="6_2"; schsb="C6^4"; sporder=6 1526 case(172) 1527 brvsb="P"; intsb="6_4"; schsb="C6^5"; sporder=6 1528 case(173) 1529 brvsb="P"; intsb="6_3"; schsb="C6^6"; sporder=6 1530 case(174) 1531 brvsb="P"; intsb="-6"; schsb="C3h^1"; sporder=6 1532 case(175) 1533 brvsb="P"; intsb="6/m"; schsb="C6h^1"; sporder=12 1534 case(176) 1535 brvsb="P"; intsb="6_3/m"; schsb="C6h^2"; sporder=12 1536 case(177) 1537 brvsb="P"; intsb="6 2 2"; schsb="D6^1"; sporder=12 1538 case(178) 1539 brvsb="P"; intsb="6_1 2 2"; schsb="D6^2"; sporder=12 1540 case(179) 1541 brvsb="P"; intsb="6_5 2 2"; schsb="D6^3"; sporder=12 1542 case(180) 1543 brvsb="P"; intsb="6_2 2 2"; schsb="D6^4"; sporder=12 1544 case(181) 1545 brvsb="P"; intsb="6_4 2 2"; schsb="D6^5"; sporder=12 1546 case(182) 1547 brvsb="P"; intsb="6_3 2 2"; schsb="D6^6"; sporder=12 1548 case(183) 1549 brvsb="P"; intsb="6 m m"; schsb="C6v^1"; sporder=12 1550 case(184) 1551 brvsb="P"; intsb="6 c c"; schsb="C6v^2"; sporder=12 1552 case(185) 1553 brvsb="P"; intsb="6_3 c m"; schsb="C6v^3"; sporder=12 1554 case(186) 1555 brvsb="P"; intsb="6_3 m c"; schsb="C6v^4"; sporder=12 1556 case(187) 1557 brvsb="P"; intsb="-6 m 2"; schsb="D3h^1"; sporder=12 1558 case(188) 1559 brvsb="P"; intsb="-6 c 2"; schsb="D3h^2"; sporder=12 1560 case(189) 1561 brvsb="P"; intsb="-6 2 m"; schsb="D3h^3"; sporder=12 1562 case(190) 1563 brvsb="P"; intsb="-6 2 c"; schsb="D3h^4"; sporder=12 1564 case(191) 1565 brvsb="P"; intsb="6/m m m"; schsb="D6h^1"; sporder=24 1566 case(192) 1567 brvsb="P"; intsb="6/m c c"; schsb="D6h^2"; sporder=24 1568 case(193) 1569 brvsb="P"; intsb="6_3/m c m"; schsb="D6h^3"; sporder=24 1570 case(194) 1571 brvsb="P"; intsb="6_3/m m c"; schsb="D6h^4"; sporder=24 1572 case(195) 1573 brvsb="P"; intsb="2 3"; schsb="T^1"; sporder=12 1574 case(196) 1575 brvsb="F"; intsb="2 3"; schsb="T^2"; sporder=48 1576 case(197) 1577 brvsb="I"; intsb="2 3"; schsb="T^3"; sporder=24 1578 case(198) 1579 brvsb="P"; intsb="2_1 3"; schsb="T^4"; sporder=12 1580 case(199) 1581 brvsb="I"; intsb="2_1 3"; schsb="T^5"; sporder=24 1582 case(200) 1583 brvsb="P"; intsb="m -3"; schsb="Th^1"; sporder=24 1584 case(201) 1585 brvsb="P"; intsb="n -3"; schsb="Th^2"; sporder=24 1586 if (spgorig==1) then 1587 intsbl="n -3 _1" 1588 else if (spgorig==2)then 1589 intsbl="n -3 _2" 1590 else 1591 intsbl="intsbl to be determined" 1592 end if 1593 case(202) 1594 brvsb="F"; intsb="m -3"; schsb="Th^3"; sporder=96 1595 case(203) 1596 brvsb="F"; intsb="d -3"; schsb="Th^4"; sporder=96 1597 if (spgorig==1) then 1598 intsbl="d -3 _1" 1599 else if (spgorig==2) then 1600 intsbl="d -3 _2" 1601 else 1602 intsbl="intsbl to be determined" 1603 end if 1604 case(204) 1605 brvsb="I"; intsb="m -3"; schsb="Th^5"; sporder=48 1606 case(205) 1607 brvsb="P"; intsb="a -3"; schsb="Th^6"; sporder=24 1608 case(206) 1609 brvsb="I"; intsb="a -3"; schsb="Th^7"; sporder=48 1610 case(207) 1611 brvsb="P"; intsb="4 3 2"; schsb="O^1"; sporder=24 1612 case(208) 1613 brvsb="P"; intsb="4_2 3 2"; schsb="O^2"; sporder=24 1614 case(209) 1615 brvsb="F"; intsb="4 3 2"; schsb="O^3"; sporder=96 1616 case(210) 1617 brvsb="F"; intsb="4_1 3 2"; schsb="O^4"; sporder=96 1618 case(211) 1619 brvsb="I"; intsb="4 3 2"; schsb="O^5"; sporder=48 1620 case(212) 1621 brvsb="P"; intsb="4_3 3 2"; schsb="O^6"; sporder=24 1622 case(213) 1623 brvsb="P"; intsb="4_1 3 2"; schsb="O^7"; sporder=24 1624 case(214) 1625 brvsb="I"; intsb="4_1 3 2"; schsb="O^8"; sporder=48 1626 case(215) 1627 brvsb="P"; intsb="-4 3 m"; schsb="Td^1"; sporder=24 1628 case(216) 1629 brvsb="F"; intsb="-4 3 m"; schsb="Td^2"; sporder=96 1630 case(217) 1631 brvsb="I"; intsb="-4 3 m"; schsb="Td^3"; sporder=48 1632 case(218) 1633 brvsb="P"; intsb="-4 3 n"; schsb="Td^4"; sporder=24 1634 case(219) 1635 brvsb="F"; intsb="-4 3 c"; schsb="Td^5"; sporder=96 1636 case(220) 1637 brvsb="I"; intsb="-4 3 d"; schsb="Td^6"; sporder=48 1638 case(221) 1639 brvsb="P"; intsb="m -3 m"; schsb="Oh^1"; sporder=48 1640 case(222) 1641 brvsb="P"; intsb="n -3 n"; schsb="Oh^2"; sporder=48 1642 if (spgorig==1) then 1643 intsbl="n -3 n _1" 1644 else if (spgorig==2) then 1645 intsbl="n -3 n _2" 1646 else 1647 intsbl="intsbl to be determined" 1648 end if 1649 case(223) 1650 brvsb="P"; intsb="m -3 n"; schsb="Oh^3"; sporder=48 1651 case(224) 1652 brvsb="P"; intsb="n -3 m"; schsb="Oh^4"; sporder=48 1653 if (spgorig==1) then 1654 intsbl="n -3 m _1" 1655 else if (spgorig==2)then 1656 intsbl="n -3 m _2" 1657 else 1658 intsbl="intsbl to be determined" 1659 end if 1660 case(225) 1661 brvsb="F"; intsb="m -3 m"; schsb="Oh^5"; sporder=192 1662 case(226) 1663 brvsb="F"; intsb="m -3 c"; schsb="Oh^6"; sporder=192 1664 case(227) 1665 brvsb="F"; intsb="d -3 m"; schsb="Oh^7"; sporder=192 1666 if (spgorig==1) then 1667 intsbl="d -3 m _1" 1668 else if (spgorig==2) then 1669 intsbl="d -3 m _2" 1670 else 1671 intsbl="intsbl to be determined" 1672 end if 1673 case(228) 1674 brvsb="F"; intsb="d -3 c"; schsb="Oh^8"; sporder=192 1675 if (spgorig==1) then 1676 intsbl="d -3 c _1" 1677 else if (spgorig==2) then 1678 intsbl="d -3 c _2" 1679 else 1680 intsbl="intsbl to be determined" 1681 end if 1682 case(229) 1683 brvsb="I"; intsb="m -3 m"; schsb="Oh^9"; sporder=96 1684 case(230) 1685 brvsb="I"; intsb="a -3 d"; schsb="Oh^10"; sporder=96 1686 end select 1687 1688 if(trim(intsbl)=="same")intsbl=intsb 1689 1690 !Assignment of the point group number 1691 if(spgroup<=2)then ! Triclinic system 1692 select case(spgroup) 1693 case (1) 1694 ptintsb="1"; ptschsb="C1" 1695 case (2) 1696 ptintsb="-1"; ptschsb="Ci" 1697 end select 1698 else if(spgroup<=15)then ! Monoclinic system 1699 select case(spgroup) 1700 case (3:5) 1701 ptintsb="2"; ptschsb="C2" 1702 case (6:9) 1703 ptintsb="m"; ptschsb="Cs = C1h " 1704 case (10:15) 1705 ptintsb="2/m"; ptschsb="C2h" 1706 end select 1707 else if(spgroup<=74)then ! Orthorhombic system 1708 select case(spgroup) 1709 case (16:24) 1710 ptintsb="2 2 2"; ptschsb="D2" 1711 case (25:46) 1712 ptintsb="m m 2"; ptschsb="C2v" 1713 case (47:74) 1714 ptintsb="m m m"; ptschsb="D2h" 1715 end select 1716 else if(spgroup<=142)then ! Tetragonal system 1717 select case(spgroup) 1718 case (75:80) 1719 ptintsb="4"; ptschsb="C4" 1720 case (81,82) 1721 ptintsb="-4"; ptschsb="S4" 1722 case (83:88) 1723 ptintsb="4/m"; ptschsb="C4h" 1724 case (89:98) 1725 ptintsb="4 2 2"; ptschsb="D4" 1726 case (99:110) 1727 ptintsb="4 m m"; ptschsb="C4v" 1728 case (111:114,121,122) 1729 ptintsb="-4 2 m"; ptschsb="D2d^1" 1730 case (115:120) 1731 ptintsb="-4 m 2"; ptschsb="D2h^2" 1732 case (123:142) 1733 ptintsb="4/m m m" 1734 ptschsb="D4h" 1735 end select 1736 else if(spgroup<=167)then ! Trigonal system 1737 select case(spgroup) 1738 case (143:146) 1739 ptintsb="3"; ptschsb="C3" 1740 case (147,148) 1741 ptintsb="-3"; ptschsb="C3i" 1742 case (149,151,153) 1743 ptintsb="3 1 2"; ptschsb="D3^1" 1744 case (150,152,154,155) 1745 ptintsb="3 2 1"; ptschsb="D3^2" 1746 case (156,158,160,161) 1747 ptintsb="3 m 1"; ptschsb="C3v^1" 1748 case (157,159) 1749 ptintsb="3 1 m"; ptschsb="C3v^2" 1750 case (162,163) 1751 ptintsb="-3 1 m"; ptschsb="D3d^1" 1752 case (164:167) 1753 ptintsb="-3 m 1"; ptschsb="D3d^2" 1754 end select 1755 else if(spgroup<=194)then ! Hexagonal system 1756 select case(spgroup) 1757 case (168:173) 1758 ptintsb="6"; ptschsb="C6" 1759 case (174) 1760 ptintsb="-6"; ptschsb="C3h" 1761 case (175,176) 1762 ptintsb="6/m"; ptschsb="C6h" 1763 case (177:182) 1764 ptintsb="6 2 2"; ptschsb="D6" 1765 case (183:186) 1766 ptintsb="6 m m"; ptschsb="C6v" 1767 case (187,188) 1768 ptintsb="-6 m 2"; ptschsb="D3h^1" 1769 case (189,190) 1770 ptintsb="-6 2 m"; ptschsb="D3h^2" 1771 case (191:194) 1772 ptintsb="6/m m m"; ptschsb="D6h" 1773 end select 1774 else ! Cubic system 1775 select case(spgroup) 1776 case (195:199) 1777 ptintsb="2 3"; ptschsb="T" 1778 case (200:206) 1779 ptintsb="m 3"; ptschsb="Th" 1780 case (207:214) 1781 ptintsb="4 3 2"; ptschsb="O" 1782 case (215:220) 1783 ptintsb="4 3 m"; ptschsb="Td" 1784 case (221:230) 1785 ptintsb="m -3 m"; ptschsb="Oh" 1786 end select 1787 end if 1788 1789 end subroutine spgdata