Changeset 1570 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Nov 13, 2014 3:36:54 PM (8 years ago)
Author:
vondreele
Message:

fix to G2strIO for space group output.
finish interpretation of super symmetry symbols

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIspc.py

    r1569 r1570  
    564564                SSGOps[1][0][3,i] = SSGKl[0]
    565565           
    566 # orthorhombic
     566# orthorhombic - all OK not fully checked
    567567        elif SGData['SGPtGrp'] in ['222','mm2','m2m','2mm']:    #OK
    568568            if SGData['SGPtGrp'] == '222':
     
    585585                if not E:
    586586                    return E,SSGOps
    587         elif SGData['SGPtGrp'] == 'mmm':
    588             OrOps = {'g':{0:[1,3],1:[2,3]},'a':{1:[2,1],2:[3,1]},'b':{0:[1,2],2:[3,2]}} #'a' & 'b' NO; 'g' OK
     587        elif SGData['SGPtGrp'] == 'mmm':    #OK
     588            OrOps = {'g':{0:[1,3],1:[2,3]},'a':{1:[2,1],2:[3,1]},'b':{0:[1,2],2:[3,2]}}
    589589            a = findMod(SSGData['modSymb'])
     590            if a == 'g':
     591                SSkl = [1,1,1]
     592            elif a == 'a':
     593                SSkl = [-1,1,-1]
     594            else:
     595                SSkl = [1,-1,-1]
    590596            OrFrac = OrOps[a]
    591597            print a,OrFrac,iFrac
    592598            for j in iFrac:
    593599                for i in OrFrac[j]:
    594                     SSGOps[i][0][3,j] = -2.*eval(iFrac[j])
     600                    SSGOps[i][0][3,j] = -2.*eval(iFrac[j])*SSkl[i-1]
    595601            for i in [0,1,2]:
    596                 SSGOps[i+1][0][3,3] = 1
     602                SSGOps[i+1][0][3,3] = SSkl[i]
    597603                SSGOps[i+1][1][3] = genQ[i]
    598604                E,SSGOps = extendSSGOps(SSGOps)
     
    17511757        'C 2/m','C 2/c','C 2/n',),
    17521758    'Pmmm':('P 2 2 2',
    1753         'P 2 2 21','P 2 21 2','P 21 2 2',
    1754         'P 21 21 2','P 21 2 21','P 2 21 21',
     1759        'P 2 2 21','P 21 2 2','P 2 21 2',
     1760        'P 21 21 2','P 2 21 21','P 21 2 21',
    17551761        'P 21 21 21',
    1756         'P m m 2','P m 2 m','P 2 m m',
    1757         'P m c 21','P c m 21','P 21 m a','P 21 a m','P b 21 m','P m 21 b',
     1762        'P m m 2','P 2 m m','P m 2 m',
     1763        'P m c 21','P 21 m a','P b 21 m','P m 21 b','P c m 21','P 21 a m',
    17581764        'P c c 2','P 2 a a','P b 2 b',
    1759         'P m a 2','P b m 2','P 2 m b','P 2 c m','P c 2 m','P m 2 a',
    1760         'P c a 21','P b c 21','P 21 a b','P 21 c a','P c 21 b','P b 21 a',
    1761         'P n c 2','P c n 2','P 2 n a','P 2 a n','P b 2 n','P n 2 b',
    1762         'P m n 21','P n m 21','P 21 m n','P 21 n m','P n 21 m','P m 21 n',
     1765        'P m a 2','P 2 m b','P c 2 m','P m 2 a','P b m 2','P 2 c m',
     1766        'P c a 21','P 21 a b','P c 21 b','P b 21 a','P b c 21','P 21 c a',
     1767        'P n c 2','P 2 n a','P b 2 n','P n 2 b','P c n 2','P 2 a n',
     1768        'P m n 21','P 21 m n','P n 21 m','P m 21 n','P n m 21','P 21 n m',
    17631769        'P b a 2','P 2 c b','P c 2 a',
    1764         'P n a 21','P b n 21','P 21 n b','P 21 c n','P c 21 n','P n 21 a',
     1770        'P n a 21','P 21 n b','P c 21 n','P n 21 a','P b n 21','P 21 c n',
    17651771        'P n n 2','P 2 n n','P n 2 n',
    17661772        'P m m m','P n n n',
    17671773        'P c c m','P m a a','P b m b',
    17681774        'P b a n','P n c b','P c n a',
    1769         'P m m a','P m m b','P b m m','P c m m','P m c m','P m a m',
    1770         'P n n a','P n n b','P b n n','P c n n','P n c n','P n a n',
    1771         'P m n a','P n m b','P b m n','P c n m','P n c m','P m a n',
    1772         'P c c a','P c c b','P b a a','P c a a','P b c b','P b a b',
     1775        'P m m a','P b m m','P m c m','P m a m','P m m b','P c m m',
     1776        'P n n a','P b n n','P n c n','P n a n','P n n b','P c n n',
     1777        'P m n a','P b m n','P n c m','P m a n','P n m b','P c n m',
     1778        'P c c a','P b a a','P b c b','P b a b','P c c b','P c a a',
    17731779        'P b a m','P m c b','P c m a',
    17741780        'P c c n','P n a a','P b n b',
    1775         'P b c m','P c a m','P m c a','P m a b','P b m a','P c m b',
     1781        'P b c m','P m c a','P b m a','P c m b','P c a m','P m a b',
    17761782        'P n n m','P m n n','P n m n',
    17771783        'P m m n','P n m m','P m n m',
    1778         'P b c n','P c a n','P n c a','P n a b','P b n a','P c n b',
     1784        'P b c n','P n c a','P b n a','P c n b','P c a n','P n a b',
    17791785        'P b c a','P c a b',
    1780         'P n m a','P m n b','P b n m','P c m n','P m c n','P n a m',
     1786        'P n m a','P b n m','P m c n','P n a m','P m n b','P c m n',
    17811787        ),
    1782     'Cmmm':('C 2 2 21','C 2 2 2','C m m 2','C m c 21','C c c 2','C m 2 m','C 2 m m',
    1783         'C m 2 a','C 2 m b','C 2 c m','C c 2 m','C 2 c m',
    1784         'C m c a','C m m m','C c c m','C m m a','C c c a','C m c m',),
    1785     'Immm':('I 2 2 2','I 21 21 21','I m m m',
     1788    'Cmmm':('C 2 2 21','C 2 2 2','C m m 2',
     1789        'C m c 21','C c m 21','C c c 2','C m 2 m','C 2 m m',
     1790        'C m 2 a','C 2 m b','C c 2 m','C 2 c m','C c 2 a','C 2 c b',
     1791        'C m c m','C m c a','C c m b',
     1792        'C m m m','C c c m','C m m a','C m m b','C c c a','C c c b',),
     1793    'Immm':('I 2 2 2','I 21 21 21',
    17861794        'I m m 2','I m 2 m','I 2 m m',
    17871795        'I b a 2','I 2 c b','I c 2 a',
    1788         'I m a 2','I b m 2','I 2 m b','I 2 c m','I c 2 m','I m 2 a',
    1789         'I b a m','I m c b','I c m a',
     1796        'I m a 2','I 2 m b','I c 2 m','I m 2 a','I b m 2','I 2 c m',
     1797        'I m m m','I b a m','I m c b','I c m a',
    17901798        'I b c a','I c a b',
    1791         'I m m a','I m m b','I b m m ','I c m m','I m c m','I m a m',),
     1799        'I m m a','I b m m ','I m c m','I m a m','I m m b','I c m m',),
    17921800    'Fmmm':('F 2 2 2','F m m m', 'F d d d',
    17931801        'F m m 2','F m 2 m','F 2 m m',
     
    18781886    'P 2 2 21':['(00g)','(01/2g)','(1/20g)','(1/21/2g)',
    18791887        '(a00)','(a00)s00','(a1/20)','(0b0)','(0b0)0s0','(1/2b0)',],
     1888    'P 21 2 2':['(a00)','(a01/2)','(a1/20)','(a1/21/2)',
     1889        '(0b0)','(0b0)0s0','(1/2b0)','(00g)','(00g)00s','(1/20g)',],
    18801890    'P 2 21 2':['(0b0)','(0b1/2)','(1/2b0)','(1/2b1/2)',
    18811891        '(00g)','(00g)00s','(1/20g)','(a00)','(a00)s00','(a1/20)',],
    1882     'P 21 2 2':['(a00)','(a01/2)','(a1/20)','(a1/21/2)',
    1883         '(0b0)','(0b0)0s0','(1/2b0)','(00g)','(00g)00s','(1/20g)',],
    18841892#18       
    18851893    'P 21 21 2':['(00g)','(00g)00s','(a00)','(a01/2)','(0b0)','(0b1/2)',],
     1894    'P 2 21 21':['(a00)','(a00)s00','(0b0)','(0b1/2)','(00g)','(01/2g)',],
    18861895    'P 21 2 21':['(0b0)','(0b0)0s0','(00g)','(01/2g)','(a00)','(a01/2)',],
    1887     'P 2 21 21':['(a00)','(a00)s00','(0b0)','(0b1/2)','(00g)','(01/2g)',],
    18881896#19       
    18891897    'P 21 21 21':['(00g)','(a00)','(0b0)',],
     
    19121920        '(a00)','(a00)0s0','(a1/20)','(a01/2)','(a01/2)0s0','(a1/21/2)',
    19131921        '(0b0)','(0b0)s00','(0b1/2)','(0b1/2)s00','(1/2b0)','(1/2b1/2)',],       
     1922    'P 2 m m':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss',
     1923        '(a01/2)','(a01/2)ss0','(a1/20)','(a1/20)s0s','(a1/21/2)',
     1924        '(0b0)','(0b0)00s','(1/2b0)','(0b1/2)','(0b1/2)00s','(1/2b1/2)',
     1925        '(00g)','(00g)0s0','(01/2g)','(01/2g)0s0','(1/20g)','(1/21/2g)',],
    19141926    'P m 2 m':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s',
    19151927        '(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b0)0ss','(1/2b1/2)',
    19161928        '(00g)','(00g)s00','(1/20g)','(01/2g)','(01/2g)s00','(1/21/2g)',
    19171929        '(a00)','(a00)0s0','(a01/2)','(a01/2)0s0','(a1/20)','(a1/21/2)',],       
    1918     'P 2 m m':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss',
    1919         '(a01/2)','(a01/2)ss0','(a1/20)','(a1/20)s0s','(a1/21/2)',
    1920         '(0b0)','(0b0)00s','(1/2b0)','(0b1/2)','(0b1/2)00s','(1/2b1/2)',
    1921         '(00g)','(00g)0s0','(01/2g)','(01/2g)0s0','(1/20g)','(1/21/2g)',],
    19221930#26       
    19231931    'P m c 21':['(00g)','(00g)s0s','(01/2g)','(01/2g)s0s','(1/20g)','(1/21/2g)',
    19241932        '(a00)','(a00)0s0','(a1/20)','(0b0)','(0b0)s00','(0b1/2)',],
    1925     'P c m 21':['(00g)','(00g)0ss','(1/20g)','(1/20g)0ss','(01/2g)','(1/21/2g)',
    1926         '(0b0)','(0a0)s00','(1/2b0)','(a00)','(a00)0s0','(a01/2)',],
    19271933    'P 21 m a':['(a00)','(a00)ss0','(a01/2)','(a01/2)ss0','(a1/20)','(a1/21/2)',
    19281934        '(0b0)','(0b0)00s','(1/2b0)','(00g)','(00g)0s0','(01/2g)',],
    1929     'P 21 a m':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b1/2)',
    1930         '(a00)','(a00)00s','(a1/20)','(00g)','(00g)s00','(1/20g)',],
    19311935    'P b 21 m':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b1/2)',
    19321936        '(00g)','(00g)s00','(1/20g)','(a00)','(a00)0s0','(a01/2)',],
    19331937    'P m 21 b':['(a00)','(a00)ss0','(a01/2)','(a01/2)ss0','(a1/20)','(a1/21/2)',
    19341938        '(00g)','(00g)0s0','(01/2g)','(0b0)','(0b0)s00','(0b1/2)',],
     1939    'P c m 21':['(00g)','(00g)0ss','(1/20g)','(1/20g)0ss','(01/2g)','(1/21/2g)',
     1940        '(0b0)','(0a0)s00','(1/2b0)','(a00)','(a00)0s0','(a01/2)',],
     1941    'P 21 a m':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b1/2)',
     1942        '(a00)','(a00)00s','(a1/20)','(00g)','(00g)s00','(1/20g)',],
    19351943#27       
    19361944    'P c c 2':['(00g)','(00g)s0s','(00g)0ss','(01/2g)','(1/20g)','(1/21/2g)',
     
    19431951    'P m a 2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0','(01/2g)','(01/2g)s0s',
    19441952        ],
    1945     'P b m 2':[],
    19461953    'P 2 m b':[],
    1947     'P 2 c m':[],
    19481954    'P c 2 m':[],
    19491955    'P m 2 a':[],
     1956    'P b m 2':[],
     1957    'P 2 c m':[],
    19501958#29       
    19511959    'P c a 21':[],
    1952     'P b c 21':[],
    19531960    'P 21 a b':[],
    1954     'P 21 c a':[],
    19551961    'P c 21 b':[],
    19561962    'P b 21 a':[],
     1963    'P b c 21':[],
     1964    'P 21 c a':[],
    19571965#30       
    19581966    'P c n 2':[],
    1959     'P n c 2':[],
    19601967    'P 2 a n':[],
    1961     'P 2 n a':[],
    19621968    'P n 2 b':[],
    19631969    'P b 2 n':[],
     1970    'P n c 2':[],
     1971    'P 2 n a':[],
    19641972#31       
    19651973    'P m n 21':[],
    1966     'P n m 21':[],
    19671974    'P 21 m n':[],
    1968     'P 21 n m':[],
    19691975    'P n 21 m':[],
    19701976    'P m 21 n':[],
     1977    'P n m 21':[],
     1978    'P 21 n m':[],
    19711979#32       
    19721980    'P b a 2':[],
     
    19741982    'P c 2 a':[],
    19751983#33       
     1984    'P n a 21':[],
     1985    'P 21 n b':[],
     1986    'P c 21 n':[],
     1987    'P n 21 a':[],
    19761988    'P b n 21':[],
    1977     'P n a 21':[],
    19781989    'P 21 c n':[],
    1979     'P 21 n b':[],
    1980     'P n 21 a':[],
    1981     'P c 21 n':[],
    19821990#34       
    19831991    'P n n 2':[],
     
    19901998#36
    19911999    'C m c 21':[],
    1992     'C c m 21':[],
    19932000    'A 21 m a':[],
    1994     'A 21 a m':[],
    19952001    'B m 21 b':[],
    19962002    'B b 21 m':[],
     2003    'C c m 21':[],
     2004    'A 21 a m':[],
    19972005#37
    19982006    'C c c 2':[],
     
    20002008    'B b 2 b':[],
    20012009#38
     2010    'A m m 2':[],
     2011    'B 2 m m':[],
    20022012    'C m 2 m':[],
     2013    'A m 2 m':[],
     2014    'B m m 2':[],
    20032015    'C 2 m m':[],
    2004     'A m m 2':[],
    2005     'A m 2 m':[],
    2006     'B 2 m m':[],
    2007     'B m m 2':[],
    20082016#39
     2017    'A b m 2':[],
     2018    'B 2 c m':[],
     2019    'C m 2 a':[],
     2020    'A c 2 m':[],
     2021    'B m a 2':[],
    20092022    'C 2 m b':[],
    2010     'C m 2 a':[],
    2011     'A b m 2':[],
    2012     'A c 2 m':[],
    2013     'B 2 c m':[],
    2014     'B m a 2':[],
    20152023#40       
     2024    'A m a 2':[],
     2025    'B 2 m b':[],
     2026    'C c 2 m':[],
     2027    'A m 2 a':[],
     2028    'B b m 2':[],
    20162029    'C 2 c m':[],
    2017     'C c 2 m':[],
    2018     'A m a 2':[],
    2019     'A m 2 a':[],
    2020     'B 2 m b':[],
    2021     'B b m 2':[],
    20222030#41
     2031    'A b a 2':[],
     2032    'B 2 c b':[],
     2033    'C c 2 a':[],
     2034    'A c 2 a':[],
     2035    'B b a 2':[],
    20232036    'C 2 c b':[],
    2024     'C c 2 a':[],
    2025     'A b a 2':[],
    2026     'A c 2 a':[],
    2027     'B 2 c b':[],
    2028     'B b a 2':[],
    20292037       
    20302038#42       
     
    20322040        '(01g)','(01g)ss0','(01g)0ss','(a00)','(a00)0s0','(a01)','(a01)0s0',
    20332041        '(0b0)','(0b0)s00','(0b1)','(0b1)s00',],       
     2042    'F 2 m m':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss','(a10)','(a10)0ss','(a10)ss0',
     2043        '(a01)','(a01)0ss','(a01)s0s','(0b0)','(0b0)00s','(1b0)','(1b0)00s',
     2044        '(00g)','(00g)0s0','(10g)','(10g)0s0',],
    20342045    'F m 2 m':['(0b0)','(0b0)0ss','(0b0)ss0','(0b0)s0s','(0b1)','(0b1)s0s','(0b1)0ss',
    20352046        '(1b0)','(1b0)s0s','(1b0)ss0','(00g)','(00g)s00','(01g)','(01g)s00',
    20362047        '(a00)','(a00)00s','(a10)','(a10)00s',],       
    2037     'F 2 m m':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss','(a10)','(a10)0ss','(a10)ss0',
    2038         '(a01)','(a01)0ss','(a01)s0s','(0b0)','(0b0)00s','(1b0)','(1b0)00s',
    2039         '(00g)','(00g)0s0','(10g)','(10g)0s0',],
    20402048#43       
    20412049    'F d d 2':['(00g)','(00g)0ss','(00g)s0s','(a00)','(0b0)',],
     2050    'F 2 d d':['(a00)','(a00)s0s','(a00)ss0','(00g)','(0b0)',],       
    20422051    'F d 2 d':['(0b0)','(0b0)0ss','(0b0)ss0','(a00)','(00g)',],
    2043     'F 2 d d':['(a00)','(a00)s0s','(a00)ss0','(00g)','(0b0)',],       
    20442052#44
    20452053    'I m m 2':['(00g)','(00g)ss0','(00g)s0s','(00g)0ss','(a00)','(a00)0s0','(0b0)','(0b0)s00',],
     2054    'I 2 m m':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],
    20462055    'I m 2 m':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(00g)','(00g)s00','(a00)','(a00)00s',],
    2047     'I 2 m m':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],
    20482056#45       
    20492057    'I b a 2':['(00g)','(00g)ss0','(00g)s0s','(00g)0ss','(a00)','(a00)0s0','(0b0)','(0b0)s00',],
     
    20522060#46       
    20532061    'I m a 2':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],
    2054     'I b m 2':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],
    20552062    'I 2 m b':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(00g)','(00g)s00','(a00)','(a00)00s',],       
    2056     'I 2 c m':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(00g)','(00g)s00','(a00)','(a00)00s',],
    20572063    'I c 2 m':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],
    20582064    'I m 2 a':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],
     2065    'I b m 2':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],
     2066    'I 2 c m':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(00g)','(00g)s00','(a00)','(a00)00s',],
    20592067#47       
    20602068    'P m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(01/2g)','(01/2g)s00','(1/20g)','(1/20g)s00','(1/21/2g)',
    20612069        '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a01/2)','(a01/2)0s0','(a1/20)','(a1/20)00s','(a1/21/2)',
    20622070        '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(1/2b0)','(1/2b0)00s','(0b1/2)','(0b1/2)s00','(1/2b1/2)',],
    2063 #48        
    2064     'P n n n':['(00g)','(00g)s00','(00g)0s0','(1/21/2g)qq0',
    2065         '(a00)','(a00)0s0','(a00)00s','(a1/21/2)0qq',
    2066         '(0b0)','(0b0)s00','(0b0)00s','(1/2b1/2)q0q',],
     2071#48 o@i qq0,0qq,q0q ->000
     2072    'P n n n':['(00g)','(00g)s00','(00g)0s0','(1/21/2g)',
     2073        '(a00)','(a00)0s0','(a00)00s','(a1/21/2)',
     2074        '(0b0)','(0b0)s00','(0b0)00s','(1/2b1/2)',],
    20672075#49       
    20682076    'P c c m':['(00g)','(00g)s00','(00g)0s0','(01/2g)','(1/20g)','(1/21/2g)',
     
    20752083        '(00g)','(00g)s00','(00g)0s0','(00g)ss0','(1/20g)','(1/20g)0s0',
    20762084        '(a00)','(a00)00s','(a00)0s0','(a00)0ss','(a01/2)','(a01/2)0s0',],
    2077 #50        
     2085#50 o@i qq0,0qq,q0q ->000
    20782086    'P b a n':[],
    20792087    'P n c b':[],
     
    20812089#51       
    20822090    'P m m a':[],
    2083     'P m m b':[],
    20842091    'P b m m':[],
    2085     'P c m m':[],
    20862092    'P m c m':[],
    20872093    'P m a m':[],
     2094    'P m m b':[],
     2095    'P c m m':[],
    20882096#52       
    20892097    'P n n a':[],
    2090     'P n n b':[],
    20912098    'P b n n':[],
    2092     'P c n n':[],
    20932099    'P n c n':[],
    20942100    'P n a n':[],
     2101    'P n n b':[],
     2102    'P c n n':[],
    20952103#53       
    20962104    'P m n a':[],
    2097     'P n m b':[],
    20982105    'P b m n':[],
    2099     'P c n m':[],
    21002106    'P n c m':[],
    21012107    'P m a n':[],
     2108    'P n m b':[],
     2109    'P c n m':[],
    21022110#54       
    21032111    'P c c a':[],
    2104     'P c c b':[],
    21052112    'P b a a':[],
    2106     'P c a a':[],
    21072113    'P b c b':[],
    21082114    'P b a b':[],
     2115    'P c c b':[],
     2116    'P c a a':[],
    21092117#55       
    21102118    'P b a m':[],
     
    21202128#57       
    21212129    'P b c m':[],
    2122     'P c a m':[],
    21232130    'P m c a':[],
    2124     'P m a b':[],
    21252131    'P b m a':[],
    21262132    'P c m b':[],
     2133    'P c a m':[],
     2134    'P m a b':[],
    21272135#58       
    21282136    'P n n m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     
    21322140    'P n m n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21332141        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2134 #59        
     2142#59 o@i
    21352143    'P m m n':[],
    21362144    'P n m m':[],
     
    21392147    'P b c n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21402148        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2141     'P c a n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2142         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    21432149    'P n c a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2144         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2145     'P n a b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21462150        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    21472151    'P b n a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21482152        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    21492153    'P c n b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     2154        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
     2155    'P c a n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     2156        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
     2157    'P n a b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21502158        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    21512159#61       
     
    21552163    'P n m a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21562164        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2157     'P m n b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2158         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    21592165    'P b n m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2160         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2161     'P c m n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21622166        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    21632167    'P m c n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21642168        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    21652169    'P n a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     2170        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
     2171    'P m n b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     2172        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
     2173    'P c m n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21662174        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    21672175#63
     
    21942202    'C m m b':[],
    21952203    'A c m m':[],
    2196 #68        
     2204#68 o@i
    21972205    'C c c a':[],
    21982206    'A b a a':[],
     
    22082216        '(01g)','(01g)s00','(01g)0s0','(01g)ss0','(a01)','(a01)0s0',
    22092217        '(a01)00s','(a01)0ss','(1b0)','(1b0)s00','(1b0)00s','(1b0)s0s'],
    2210 #70        
     2218#70 o@i        
    22112219    'F d d d':['(00g)','(00g)s00','(00g)0s0','(a00)','(a00)0s0',
    22122220        '(a00)00s','(0b0)','(0b0)s00','(0b0)00s',],
     
    22302238    'I m m a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    22312239        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2232     'I m m b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2233         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    22342240    'I b m m ':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2235         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2236     'I c m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    22372241        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    22382242    'I m c m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    22392243        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    22402244    'I m a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     2245        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
     2246    'I m m b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     2247        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
     2248    'I c m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    22412249        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    22422250#tetragonal - done
     
    22612269#84
    22622270    'P 42/m':['(00g)','(1/21/2g)',],
    2263 #85
     2271#85 o@i q0 -> 00
    22642272    'P 4/n':['(00g)','(00g)s0','(1/21/2g)',], #q0?
    2265 #86
     2273#86 o@i q0 -> 00
    22662274    'P 42/n':['(00g)','(1/21/2g)',],      #q0?
    22672275#87
     
    23212329#114
    23222330    'P -4 21 c':['(00g)',],
    2323 #115
    2324     'P -4 m 2':['(00g)','(00g)0s0','(1/21/2g)',],
     2331#115    00s -> 0ss
     2332    'P -4 m 2':['(00g)','(00g)0ss','(1/21/2g)',],
    23252333#116
    23262334    'P -4 c 2':['(00g)','(1/21/2g)',],
    2327 #117
     2335#117    00s -> 0ss
    23282336    'P -4 b 2':['(00g)','(00g)0s0','(1/21/2g)0q0',],
    23292337#118
     
    23332341#120
    23342342    'I -4 c 2':['(00g)','(00g)0s0',],
    2335 #121
     2343#121    00s -> 0ss
    23362344    'I -4 2 m':['(00g)','(00g)0ss',],
    23372345#122
     
    23422350#124
    23432351    'P 4/m c c':['(00g)','(00g)s0s0','(1/21/2g)',],
    2344 #125
     2352#125    o@i q0q0 -> 0000, q0qs -> 00ss
    23452353    'P 4/n b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)','(1/21/2g)00ss',],
    2346 #126
     2354#126    o@i q0q0 -> 0000
    23472355    'P 4/n n c':['(00g)','(00g)s0s0','(1/21/2g)',],
    23482356#127
     
    23582366#132
    23592367    'P 42/m c m':['(00g)','(00g)00ss','(1/21/2g)','(1/21/2g)00ss',],
    2360 #133
     2368#133    o@i q0q0 -> 0000
    23612369    'P 42/n b c':['(00g)','(00g)s0s0','(1/21/2g)',],
    2362 #134
     2370#134    o@i q0q0 -> 0000, q0qs -> 00ss
    23632371    'P 42/n n m':['(00g)','(00g)00ss','(1/21/2g)','(1/21/2g)00ss',],
    23642372#135
Note: See TracChangeset for help on using the changeset viewer.