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ABINIT/spgdata [ Functions ]

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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