Changeset 1568


Ignore:
Timestamp:
Nov 11, 2014 4:52:30 PM (7 years ago)
Author:
vondreele
Message:

revise super space group to reflect latest table of unique SS groups from Stokes, Campbell & van Smaalen (2010). Shortened some lists. Mono, Tetr, Trig/rhom & hex all checked out OK. More work on ortho.

File:
1 edited

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  • trunk/GSASIIspc.py

    r1567 r1568  
    192192    elif SGData['SGLaue'] == 'mmm': #orthorhombic
    193193        if SGData['SpGrp'].count('2') == 3:
    194             return '222',[1,1,1]
     194            return '222',[-1,-1,-1]
    195195        elif SGData['SpGrp'].count('2') == 1:
    196196            if SGData['SGPolax'] == 'x':
    197                 return '2mm',[1,1,1]
     197                return '2mm',[-1,1,1]
    198198            elif SGData['SGPolax'] == 'y':
    199                 return 'm2m',[1,1,1]
     199                return 'm2m',[1,-1,1]
    200200            elif SGData['SGPolax'] == 'z':
    201                 return 'mm2',[1,1,1]
     201                return 'mm2',[1,1,-1]
    202202        else:
    203             return 'mmm',[1,1,-1]
     203            return 'mmm',[1,1,1]
    204204    elif SGData['SGLaue'] == '4/m': #tetragonal
    205205        if '/' in SGData['SpGrp']:
     
    497497                return result
    498498        else:   #orthorhombic
    499             if SGData['SGPtGrp'] == '222':
    500                 return [1 if i in ['a','b','g'] else -1 for i in mod]
    501             elif SGData['SGPtGrp'] == 'mm2':
    502                 if 'g' in mod:
    503                     return [1,1,1]
    504                 elif 'b' in mod:
    505                     return [1,-1,-1]
    506                 else:
    507                     return [-1,1,-1]
    508             elif SGData['SGPtGrp'] == 'm2m':
    509                 if 'b' in mod:
    510                     return [1,1,1]
    511                 elif 'g' in mod:
    512                     return [1,-1,-1]
    513                 else:
    514                     return [-1,-1,1]               
    515             elif SGData['SGPtGrp'] == '2mm':
    516                 if 'a' in mod:
    517                     return [1,1,1]
    518                 elif 'b' in mod:
    519                     return [-1,-1,1]
    520                 else:
    521                     return [-1,1,-1]
    522             else:
    523                 return [-1 if i in ['a','b','g'] else 1 for i in mod]
     499            return [-SSGKl[i] if mod[i] in ['a','b','g'] else SSGKl[i] for i in range(3)]
    524500               
    525501    def extendSSGOps(SSGOps):
     
    560536        SSGOps = SSGData['SSGOps'][:]
    561537        OrthOp = {'g':[1,2,3],'a':[3,1,2],'b':[2,3,1]}
     538        OrFrac = {0:[1,3],1:[2,3],2:[1,2]}
    562539        iFrac = {}
    563540        for i,frac in enumerate(SSGData['modSymb']):
     
    585562           
    586563# orthorhombic
    587         elif SGData['SGPtGrp'] in ['222','mm2','m2m','2mm','mmm']:
    588             for a in ['a','b','g']:
    589                 if a in SSGData['modSymb']:
    590                     Gens = OrthOp[a]
    591             for i in Gens[:-1]:
    592                 for j in iFrac:
    593                     if i-1 == j:
    594                         SSGOps[i][0][3,j] = -2.*eval(iFrac[j])*SSGKl[i-1]
    595                         print i,j,SSMT2text(SSGOps[i]).replace(' ','')
     564        elif SGData['SGPtGrp'] in ['222','mm2','m2m','2mm']:
     565            for j in iFrac:
     566                for i in OrFrac[j]:
     567                    SSGOps[i][0][3,j] = -2.*eval(iFrac[j])*SSGKl[j]
     568            for i in [0,1,2]:
    596569                SSGOps[(i)%3+1][0][3,3] = SSGKl[(i)%3]  #OK
    597570                SSGOps[(i)%3+1][1][3] = genQ[(i)%3]     #OK
     
    600573                    return E,SSGOps
    601574        elif SGData['SGPtGrp'] == 'mmm':
    602             for i in [1,2,8]:
    603                 for j in iFrac:
    604                     if i-1 != j:
    605                         SSGOps[i][0][3,j] = -2.*eval(iFrac[j])*SSGKl[i-1]
    606             for i in [0,1,7]:
    607                 SSGOps[(i+1)%3+1][0][3,3] = SSGKl[(i+1)%3]
     575            for j in iFrac:
     576                for i in OrFrac[j]:
     577                    SSGOps[i][0][3,j] = -2.*eval(iFrac[j])
     578            for i in [0,1,2]:
     579                SSGOps[(i+1)%3+1][0][3,3] = 1
    608580                SSGOps[(i+1)%3+1][1][3] = genQ[(i+1)%3]
    609581                E,SSGOps = extendSSGOps(SSGOps)
     
    778750        elif SGData['SGPtGrp'] in ['-4m2',] and sym not in ['','0s0','0q0']:
    779751            return False
    780         elif SGData['SGPtGrp'] in ['-42m',] and sym not in ['','0ss','00q']:
     752        elif SGData['SGPtGrp'] in ['-42m',] and sym not in ['','0ss','00q',]:
    781753            return False
    782754        elif SGData['SGPtGrp'] in ['4/mmm',] and sym not in ['','s00s','s0s0','00ss','000s',]:
     
    854826    if not genQ:
    855827        genQ = [0,0,0,0]
    856     SSGData = {'SSpGrp':SGData['SpGrp']+SSymbol,'modQ':modQ,'modSymb':modsym}
     828    SSGData = {'SSpGrp':SGData['SpGrp']+SSymbol,'modQ':modQ,'modSymb':modsym,'SSGKl':SSGKl}
    857829    SSCen = np.zeros((len(SGData['SGCen']),4))
    858830    for icen,cen in enumerate(SGData['SGCen']):
     
    927899        SSGText.append(' The superlattice is '+CentStr+' '+'primitive '+SGData['SGSys'].lower())       
    928900    SSGText.append(' The Laue symmetry is '+SGData['SGLaue'])
    929     SSGText.append(' The superlattice point group is '+SGData['SGPtGrp']+','+''.join([str(i) for i in SGData['SSGKl']]))
     901    SSGText.append(' The superlattice point group is '+SGData['SGPtGrp']+','+''.join([str(i) for i in SSGData['SSGKl']]))
    930902    SSGText.append(' The number of superspace group generators is '+str(len(SGData['SSGKl'])))
    931903    SSGText.append(' Multiplicity of a general site is '+str(Mult))
     
    18391811'''
    18401812ssdict = {
     1813#1,2
    18411814    'P 1':['(abg)',],'P -1':['(abg)',],
    1842     #monoclinic - done
    1843     'P 2':['(a0g)','(a1/2g)','(0b0)','(0b0)s','(1/2b0)','(0b1/2)','(1/2b0)s','(0b1/2)s',],
    1844     'P 21':['(a0g)','(0b0)','(0b0)s','(1/2b0)','(0b1/2)','(1/2b0)s','(0b1/2)s',],
     1815#monoclinic - done
     1816#3
     1817    'P 2':['(a0g)','(a1/2g)','(0b0)','(0b0)s','(1/2b0)','(1/2b0)s','(0b1/2)','(0b1/2)s',],
     1818#4       
     1819    'P 21':['(a0g)','(0b0)','(0b0)s','(1/2b0)','(1/2b0)s','(0b1/2)','(0b1/2)s',],
     1820#5
     1821    'C 2':['(a0g)','(0b0)','(0b0)s','(0b1/2)','(0b1/2)s',],
     1822#6
    18451823    'P m':['(a0g)','(a0g)s','(a1/2g)','(a1/2g)s','(0b0)','(1/2b0)','(0b1/2)',],
    1846     'P a':['(a0g)','(a1/2g)','(a0g)s','(a1/2g)s','(0b0)','(0b1/2)',],
    1847     'P c':['(a0g)','(a1/2g)','(a0g)s','(a1/2g)s','(0b0)','(1/2b0)',],
    1848     'P n':['(a0g)','(a1/2g)','(a0g)s','(a1/2g)s','(0b0)','(1/2b1/2)',],
    1849     'P 2/m':['(a0g)','(a1/2g)','(a0g)0s','(a1/2g)0s',
    1850         '(0b0)','(0b0)s0','(1/2b0)','(0b1/2)','(1/2b0)s0','(0b1/2)s0',],
     1824#7
     1825    'P a':['(a0g)','(a0g)s','(a1/2g)','(a1/2g)s','(0b0)','(0b1/2)',],
     1826    'P c':['(a0g)','(a0g)s','(a1/2g)','(a1/2g)s','(0b0)','(1/2b0)',],
     1827    'P n':['(a0g)','(a0g)s','(a1/2g)','(a1/2g)s','(0b0)','(1/2b1/2)',],
     1828#8       
     1829    'C m':['(a0g)','(a0g)s','(0b0)','(0b1/2)',],
     1830#9       
     1831    'C c':['(a0g)','(a0g)s','(0b0)',],
     1832    'C n':['(a0g)','(a0g)s','(0b0)',],
     1833#10       
     1834    'P 2/m':['(a0g)','(a0g)0s','(a1/2g)','(a1/2g)0s',
     1835        '(0b0)','(0b0)s0','(1/2b0)','(1/2b0)s0','(0b1/2)','(0b1/2)s0',],
     1836#11
    18511837    'P 21/m':['(a0g)','(a0g)0s','(0b0)','(0b0)s0',
    1852         '(1/2b0)','(0b1/2)','(1/2b0)s0','(0b1/2)s0'],
    1853     'P 2/c':['(a0g)','(a1/2g)','(a0g)0s','(a1/2g)0s',
     1838        '(1/2b0)','(1/2b0)s0','(0b1/2)','(0b1/2)s0'],
     1839#12       
     1840    'C 2/m':['(a0g)','(a0g)0s','(0b0)','(0b0)s0','(0b1/2)','(0b1/2)s0',],
     1841#13
     1842    'P 2/c':['(a0g)','(a0g)0s','(a1/2g)','(a1/2g)0s',
    18541843        '(0b0)','(0b0)s0','(1/2b0)','(1/2b0)s0',],
    1855     'P 2/a':['(a0g)','(a1/2g)','(a0g)0s','(a1/2g)0s',
     1844    'P 2/a':['(a0g)','(a0g)0s','(a1/2g)','(a1/2g)0s',
    18561845        '(0b0)','(0b0)s0','(0b1/2)','(0b1/2)s0',],
    1857     'P 2/n':['(a0g)','(a1/2g)','(a0g)0s','(a1/2g)0s',
     1846    'P 2/n':['(a0g)','(a0g)0s','(a1/2g)','(a1/2g)0s',
    18581847        '(0b0)','(0b0)s0','(1/2b1/2)','(1/2b1/2)s0',],
     1848#14
    18591849    'P 21/c':['(a0g)','(a0g)0s','(0b0)','(0b0)s0','(1/2b0)','(1/2b0)s0',],
    18601850    'P 21/a':['(a0g)','(a0g)0s','(0b0)','(0b0)s0','(0b1/2)','(0b1/2)s0',],
    18611851    'P 21/n':['(a0g)','(a0g)0s','(0b0)','(0b0)s0','(1/2b1/2)','(1/2b1/2)s0',],
    1862     'C 2':['(a0g)','(0b0)','(0b0)s','(0b1/2)','(0b1/2)s',],
    1863     'C m':['(a0g)','(a0g)s','(0b0)','(0b1/2)',],
    1864     'C c':['(a0g)','(a0g)s','(0b0)',],
    1865     'C n':['(a0g)','(a0g)s','(0b0)',],
    1866     'C 2/m':['(a0g)','(a0g)0s','(0b0)','(0b0)s0','(0b1/2)','(0b1/2)s0',],
     1852#15
    18671853    'C 2/c':['(a0g)','(a0g)0s','(0b0)','(0b0)s0',],
    18681854    'C 2/n':['(a0g)','(a0g)0s','(0b0)','(0b0)s0',],
    1869     #orthorhombic   
    1870     'P 2 2 2':['(00g)','(00g)00s','(01/2g)','(01/2g)00s','(1/20g)','(1/20g)00s','(1/21/2g)','(1/21/2g)00s',
    1871         '(a00)','(a00)s00','(a01/2)','(a01/2)s00','(a1/20)','(a1/20)s00','(a1/21/2)','(a1/21/2)s00',
    1872         '(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0','(1/2b0)','(1/2b0)0s0','(1/2b1/2)','(1/2b1/2)0s0',],
    1873        
    1874     'P 2 2 21':['(00g)','(00g)00s','(01/2g)','(01/2g)00s','(1/20g)','(1/20g)00s','(1/21/2g)','(1/21/2g)00s',
    1875         '(a00)','(a00)s00','(a1/20)','(a1/20)s00','(0b0)','(0b0)0s0','(1/2b0)','(1/2b0)0s0',],
    1876     'P 2 21 2':['(a00)','(a00)s00','(a01/2)','(a01/2)s00','(a1/20)','(a1/20)s00','(a1/21/2)','(a1/21/2)s00',
    1877         '(00g)','(00g)00s','(01/2g)','(01/2g)00s','(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0',],
    1878     'P 21 2 2':['(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0','(1/2b0)','(1/2b0)0s0','(1/2b1/2)','(1/2a1/2)0s0',
    1879         '(00g)','(00g)00s','(1/20g)','(1/20g)00s','(a00)','(a00)s00','(a01/2)','(a01/2)s00',],
    1880        
    1881     'P 21 21 2':['(00g)','(00g)00s','(a00)','(a00)s00','(a01/2)','(a01/2)s00',
    1882         '(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0',],
    1883     'P 21 2 21':['(0b0)','(0b0)0s0','(00g)','(00g)00s','(01/2g)','(01/2g)00s',
    1884         '(a00)','(a00)s00','(a1/20)','(a1/20)s00',],
    1885     'P 2 21 21':['(a00)','(a00)s00','(00g)','(00g)00s','(1/20g)','(1/20g)00s',
    1886         '(0b0)','(0b0)0s0','(1/2b0)','(1/2b0)0s0',],
    1887        
    1888     'P 21 21 21':['(00g)','(00g)00s','(a00)','(a00)s00','(0b0)','(0b0)0s0',],
    1889        
    1890     'C 2 2 21':['(00g)','(00g)00s','(10g)','(10g)00s','(01g)','(01g)00s','(a00)',
    1891         '(a00)s00','(0b0)','(0b0)0s0',],
    1892     'A 21 2 2':['(a00)','(a00)s00','(a10)','(a10)s00','(a01)','(a01)s00','(0b0)',
    1893         '(0b0)0s0','(00g)','(00g)00s',],
    1894     'B 2 21 2':['(0b0)','(0b0)0s0','(1b0)','(1b0)0s0','(0b1)','(0b1)0s0','(a00)',
    1895         '(a00)s00','(00g)','(00g)00s',],
    1896        
    1897     'C 2 2 2':['(00g)','(00g)00s','(10g)','(10g)00s','(a00)','(a00)s00','(a01/2)',
    1898         '(a01/2)s00','(0b0)','(0b0)0s0','(0b1/2)','(0b1/2)0s0',],
    1899     'A 2 2 2':['(a00)','(a00)s00','(a10)','(a10)s00','(0b0)','(0b0)0s0','(1/2b0)',
    1900         '(1/2b0)0s0','(00g)','(00g)00s','(1/20g)','(1/20g)00s',],
    1901     'B 2 2 2':['(0b0)','(0b0)0b0','(1b0)','(1b0)0s0','(a00)','(a00)s00','(a1/20)',
    1902         '(a1/20)0s0','(00g)','(00g)00s','(01/2g)','(01/2g)00s',],
    1903        
    1904     'F 2 2 2':['(00g)','(00g)00s','(10g)','(10g)00s','(01g)','(01g)00s','(a00)','(a00)s00',
    1905         '(a10)','(a10)s00','(a01)','(a01)s00','(0b0)','(0b0)0s0','(1b0)','(1b0)0s0','(0b1)','(0b1)0s0',],
    1906        
     1855#orthorhombic
     1856#16   
     1857    'P 2 2 2':['(00g)','(00g)00s','(01/2g)','(1/20g)','(1/21/2g)',
     1858        '(a00)','(a00)s00','(a01/2)','(a1/20)','(a1/21/2)',
     1859        '(0b0)','(0b0)0s0','(1/2b0)','(0b1/2)','(1/2b1/2)',],
     1860#17       
     1861    'P 2 2 21':['(00g)','(01/2g)','(1/20g)','(1/21/2g)',
     1862        '(a00)','(a00)s00','(a1/20)','(0b0)','(0b0)0s0','(1/2b0)',],
     1863    'P 2 21 2':['(0b0)','(0b1/2)','(1/2b0)','(1/2b1/2)',
     1864        '(00g)','(00g)00s','(1/20g)','(a00)','(a00)s00','(a1/20)',],
     1865    'P 21 2 2':['(a00)','(a01/2)','(a1/20)','(a1/21/2)',
     1866        '(0b0)','(0b0)0s0','(1/2b0)','(00g)','(00g)00s','(1/20g)',],
     1867#18       
     1868    'P 21 21 2':['(00g)','(00g)00s','(a00)','(a01/2)','(0b0)','(0b1/2)',],
     1869    'P 21 2 21':['(0b0)','(0b0)0s0','(00g)','(01/2g)','(a00)','(a01/2)',],
     1870    'P 2 21 21':['(a00)','(a00)s00','(0b0)','(0b1/2)','(00g)','(01/2g)',],
     1871#19       
     1872    'P 21 21 21':['(00g)','(a00)','(0b0)',],
     1873#20       
     1874    'C 2 2 21':['(00g)','(10g)','(01g)','(a00)','(a00)s00','(0b0)','(0b0)0s0',],
     1875    'A 21 2 2':['(a00)','(a10)','(a01)','(0b0)','(0b0)0s0','(00g)','(00g)00s',],
     1876    'B 2 21 2':['(0b0)','(1b0)','(0b1)','(00g)','(00g)00s','(a00)','(a00)s00',],
     1877#21       
     1878    'C 2 2 2':['(00g)','(00g)00s','(10g)','(10g)00s','(01g)','(01g)00s',
     1879        '(a00)','(a00)s00','(a01/2)','(0b0)','(0b0)0s0','(0b1/2)',],
     1880    'A 2 2 2':['(a00)','(a00)s00','(a10)','(a10)s00','(a01)','(a01)s00',
     1881        '(0b0)','(0b0)0s0','(0b1/2)','(00g)','(00g)00s','(01/2g)',],
     1882    'B 2 2 2':['(0b0)','(0b0)0s0','(1b0)','(1b0)0s0','(0b1)','(0b1)0s0',
     1883        '(00g)','(00g)00s','(01/2g)','(a00)','(a00)s00','(a01/2)',],
     1884#22       
     1885    'F 2 2 2':['(00g)','(00g)00s','(10g)','(01g)',
     1886        '(a00)','(a00)s00','(a10)','(a01)',
     1887        '(0b0)','(0b0)0s0','(1b0)','(0b1)',],
     1888#23       
    19071889    'I 2 2 2':['(00g)','(00g)00s','(a00)','(a00)s00','(0b0)','(0b0)0s0',],
    1908        
     1890#24       
    19091891    'I 21 21 21':['(00g)','(00g)00s','(a00','(a00)s00','(0b0)','(0b0)0s0',],
    1910        
    1911     'P m m 2':['(a00)','(0b0)','(00g)',
    1912         '(a00)s00','(0b0)0s0','(00g)s0s','(00g)ss0','(00g)0ss',
    1913         '(a1/20)','(a01/2)','(0b1/2)','(1/2b0)','(01/2g)','(1/20g)',
    1914         '(a1/21/2)','(1/2b1/2)','(1/21/2g)',],
    1915     'P m 2 m':[],
    1916     'P 2 m m':[],
    1917        
    1918     'P m c 21':[],
    1919     'P c m 21':[],
    1920     'P 21 m a':[],
    1921     'P 21 a m':[],
    1922     'P b 21 m':[],
    1923     'P m 21 b':[],
    1924        
     1892#25       
     1893    'P m m 2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0',
     1894        '(01/2g)','(01/2g)s0s','(1/20g)','(1/20g)0ss','(1/21/2g)',
     1895        '(a00)','(a00)0s0','(a1/20)','(a01/2)','(a01/2)0s0','(a1/21/2)',
     1896        '(0b0)','(0b0)s00','(0b1/2)','(0b1/2)s00','(1/2b0)','(1/2b1/2)',],       
     1897    'P m 2 m':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s',
     1898        '(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b0)0ss','(1/2b1/2)',
     1899        '(00g)','(00g)s00','(1/20g)','(01/2g)','(01/2g)s00','(1/21/2g)',
     1900        '(a00)','(a00)0s0','(a01/2)','(a01/2)0s0','(a1/20)','(a1/21/2)',],       
     1901    'P 2 m m':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss',
     1902        '(a01/2)','(a01/2)ss0','(a1/20)','(a1/20)s0s','(a1/21/2)',
     1903        '(0b0)','(0b0)00s','(1/2b0)','(0b1/2)','(0b1/2)00s','(1/2b1/2)',
     1904        '(00g)','(00g)0s0','(01/2g)','(01/2g)0s0','(1/20g)','(1/21/2g)',],
     1905#26       
     1906    'P m c 21':['(00g)','(00g)s0s','(01/2g)','(01/2g)s0s','(1/20g)','(1/21/2g)',
     1907        '(a00)','(a00)0s0','(a1/20)','(0b0)','(0b0)s00','(0b1/2)',],
     1908    'P c m 21':['(00g)','(00g)0ss','(1/20g)','(1/20g)0ss','(01/2g)','(1/21/2g)',
     1909        '(0b0)','(0a0)s00','(1/2b0)','(a00)','(a00)0s0','(a01/2)',],
     1910    'P 21 m a':['(a00)','(a00)ss0','(a01/2)','(a01/2)ss0','(a1/20)','(a1/21/2)',
     1911        '(0b0)','(0b0)00s','(1/2b0)','(00g)','(00g)0s0','(01/2g)',],
     1912    'P 21 a m':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b1/2)',
     1913        '(a00)','(a00)00s','(a1/20)','(00g)','(00g)s00','(1/20g)',],
     1914    'P b 21 m':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b1/2)',
     1915        '(00g)','(00g)s00','(1/20g)','(a00)','(a00)0s0','(a01/2)',],
     1916    'P m 21 b':['(a00)','(a00)ss0','(a01/2)','(a01/2)ss0','(a1/20)','(a1/21/2)',
     1917        '(00g)','(00g)0s0','(01/2g)','(0b0)','(0b0)s00','(0b1/2)',],
     1918#27       
    19251919    'P c c 2':[],
    19261920    'P 2 a a':[],
    19271921    'P b 2 b':[],
    1928        
     1922#28       
    19291923    'P m a 2':[],
    19301924    'P b m 2':[],
     
    19331927    'P c 2 m':[],
    19341928    'P m 2 a':[],
    1935        
     1929#29       
    19361930    'P c a 21':[],
    19371931    'P b c 21':[],
     
    19401934    'P c 21 b':[],
    19411935    'P b 21 a':[],
    1942        
     1936#30       
     1937    'P c n 2':[],
    19431938    'P n c 2':[],
    1944     'P c n 2':[],
     1939    'P 2 a n':[],
    19451940    'P 2 n a':[],
    1946     'P 2 a n':[],
     1941    'P n 2 b':[],
    19471942    'P b 2 n':[],
    1948     'P n 2 b':[],
    1949        
     1943#31       
    19501944    'P m n 21':[],
    19511945    'P n m 21':[],
     
    19541948    'P n 21 m':[],
    19551949    'P m 21 n':[],
    1956        
     1950#32       
    19571951    'P b a 2':[],
    19581952    'P 2 c b':[],
    19591953    'P c 2 a':[],
    1960        
     1954#33       
     1955    'P b n 21':[],
    19611956    'P n a 21':[],
    1962     'P b n 21':[],
     1957    'P 21 c n':[],
    19631958    'P 21 n b':[],
    1964     'P 21 c n':[],
     1959    'P n 21 a':[],
    19651960    'P c 21 n':[],
    1966     'P n 21 a':[],
    1967        
     1961#34       
    19681962    'P n n 2':[],
    19691963    'P 2 n n':[],
    19701964    'P n 2 n':[],
    1971        
    1972     'P m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(01/2g)','(01/2g)s00','(01/2g)0s0','(01/2g)ss0',
    1973                     '(1/20g)','(1/20g)s00','(1/20g)0s0','(1/20g)ss0','(1/21/2g)','(1/21/2g)s00','(1/21/2g)0s0','(1/21/2g)ss0',
    1974                     '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a01/2)','(a01/2)0s0','(a01/2)00s','(a01/2)0ss',
    1975                     '(a1/20)','(a1/20)0s0','(a1/20)00s','(a1/20)0ss','(a1/21/2)','(a1/21/2)0s0','(a1/21/2)00s','(a1/21/2)0ss',
    1976                     '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(0b1/2)','(0b1/2)s00','(0b1/2)00s','(0g1/2)s0s',
    1977                     '(1/2b0)','(1/2b0)s00','(1/2b0)00s','(1/2b0)s0s','(1/2b1/2)','(1/2b1/2)s00','(1/2b1/2)00s','(1/2b1/2)s0s',],
    1978        
    1979     'P n n n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0','(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s',
    1980                     '(1/21/2g)','(1/21/2g)00s','(a1/21/2)','(a1/21/2)s00','(1/2b1/2)','(1/2b1/2)0s0',],
    1981        
    1982     'P c c m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(01/2g)','(01/2g)s00','(01/2g)0s0','(01/2g)ss0',
    1983                     '(1/20g)','(1/20g)s00','(1/20g)0s0','(1/20g)ss0','(1/21/2g)','(1/21/2g)s00','(1/21/2g)0s0','(1/21/2g)ss0',
    1984                     '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a1/20)','(a1/20)0s0','(a1/20)00s','(a1/20)0ss',
    1985                     '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(1/2b0)','(1/2b0)s00','(1/2b0)00s','(1/2b0)s0s',],
    1986     'P m a a':[],
    1987     'P b m b':[],
    1988        
     1965#35       
     1966    'C m m 2':[],
     1967#36
     1968    'C m c 21':[],
     1969#37
     1970    'C c c 2':[],
     1971#38
     1972    'C 2 m m':[],
     1973    'C m 2 m':[],
     1974#39
     1975    'C 2 m b':[],
     1976    'C m 2 a':[],
     1977#40       
     1978    'C 2 c m':[],
     1979    'C c 2 m':[],
     1980#41
     1981    'C 2 c b':[],
     1982       
     1983#42       
     1984    'F m m 2':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(a00)','(a00)0s0',
     1985        '(0b0)','(0b0)s00','(10g)','(10g)ss0','(10g)0ss','(10g)s0s','(a01)','(a01)0s0',
     1986        '(1b0)','(1b0)s00','(01g)','(01g)ss0','(01g)0ss','(01g)s0s','(a10)','(a10)0s0',
     1987        '(0b1)','(0b1)s00',],       
     1988    'F m 2 m':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s','(a00)','(a00)00s',
     1989        '(00g)','(00g)s00','(1b0)','(1b0)ss0','(1b0)0ss','(1b0)s0s','(a01)','(a01)00s',
     1990        '(01g)','(01g)s00','(0b1)','(0b1)ss0','(0b1)0ss','(0b1)s0s','(a10)','(a10)00s',
     1991        '(10g)','(10g)s00',],       
     1992    'F 2 m m':['(a00)','(a00)ss0','(a00)0ss','(a00)s0s','(0b0)','(0b0)00s',
     1993        '(00g)','(00g)0s0','(a10)','(a10)ss0','(a10)0ss','(a10)s0s','(0b1)','(0b1)00s',
     1994        '(10g)','(10g)0s0','(a01)','(a01)ss0','(a01)0ss','(a01)s0s','(1b0)','(1b0)00s',
     1995        '(01g)','(01g)0s0',],
     1996#43       
     1997    'F d d 2':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(a00)','(a00)0s0',
     1998        '(0b0)','(0b0)s00',],
     1999    'F d 2 d':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s','(a00)','(a00)00s',
     2000        '(00g)','(00g)s00',],
     2001    'F 2 d d':['(a00)','(a00)ss0','(a00)0ss','(a00)s0s','(0b0)','(0b0)00s',
     2002        '(00g)','(00g)0s0',],       
     2003#44
     2004    'I m m 2':[],
     2005    'I m 2 m':[],
     2006    'I 2 m m':[],
     2007#45       
     2008    'I b a 2':[],
     2009    'I 2 c b':[],
     2010    'I c 2 a':[],
     2011#46       
     2012    'I m a 2':[],
     2013    'I b m 2':[],
     2014    'I 2 m b':[],       
     2015    'I 2 c m':[],
     2016    'I c 2 m':[],
     2017    'I m 2 a':[],
     2018#47       
     2019    'P m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(01/2g)','(01/2g)s00','(1/20g)','(1/20g)s00','(1/21/2g)',
     2020        '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a01/2)','(a01/2)0s0','(a1/20)','(a1/20)00s','(a1/21/2)',
     2021        '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(1/2b0)','(1/2b0)00s','(0b1/2)','(0b1/2)s00','(1/2b1/2)',],
     2022#48       
     2023    'P n n n':['(00g)','(00g)s00','(00g)0s0','(1/21/2g)qq0',
     2024        '(a00)','(a00)0s0','(a00)00s','(a1/21/2)0qq',
     2025        '(0b0)','(0b0)s00','(0b0)00s','(1/2b1/2)q0q',],
     2026#49       
     2027    'P c c m':['(00g)','(00g)s00','(00g)0s0','(01/2g)','(1/20g)','(1/21/2g)',
     2028        '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a1/20)','(a1/20)00s',
     2029        '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(1/2b0)','(1/2b0)00s',],       
     2030    'P m a a':['(a00)','(a00)0s0','(a00)00s','(a01/2)','(a1/20)','(a1/21/2)',
     2031        '(0b0)','(0b0)00s','(0b0)s00','(0b0)s0s','(0b1/2)','(0b1/2)s00',
     2032        '(00g)','(00g)0s0','(00g)s00','(00g)ss0','(01/2g)','(01/2g)s00',],       
     2033    'P b m b':['(0b0)','(0b0)00s','(0b0)s00','(0b1/2)','(1/2b0)','(1/2b1/2)',
     2034        '(00g)','(00g)s00','(00g)0s0','(00g)ss0','(1/20g)','(1/20g)0s0',
     2035        '(a00)','(a00)00s','(a00)0s0','(a00)0ss','(a01/2)','(a01/2)0s0',],
     2036#50       
    19892037    'P b a n':[],
    19902038    'P n c b':[],
    19912039    'P c n a':[],
    1992        
     2040#51       
    19932041    'P m m a':[],
    19942042    'P m m b':[],
     
    20762124    'P n a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    20772125        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2078        
    2079     'C m m 2':[],
    2080     'C m c 21':[],
    2081     'C c c 2':[],
    2082        
    2083     'C m 2 m':[],
    2084     'C 2 m m':[],
    2085        
    2086     'C m 2 a':[],
    2087     'C 2 m b':[],
    2088        
    2089     'C 2 c m':[],
    2090     'C c 2 m':[],
    2091     'C 2 c m':[],
    2092        
     2126
    20932127    'C m c a':[],
    20942128    'C m m m':[],
     
    20972131    'C c c a':[],
    20982132    'C m c m':[],
    2099     'I m m m':[],
    2100        
    2101     'I m m 2':[],
    2102     'I m 2 m':[],
    2103     'I 2 m m':[],
    2104        
    2105     'I b a 2':[],
    2106     'I 2 c b':[],
    2107     'I c 2 a':[],
    2108        
    2109     'I m a 2':[],
    2110     'I b m 2':[],
    2111     'I 2 m b':[],
    2112        
    2113     'I 2 c m':[],
    2114     'I c 2 m':[],
    2115     'I m 2 a':[],
    2116        
     2133#69       
     2134    'F m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     2135        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s',
     2136        '(10g)','(10g)s00','(10g)0s0','(10g)ss0','(a10)','(a10)0s0',
     2137        '(a10)00s','(a10)0ss','(0b1)','(0b1)s00','(0b1)00s','(0b1)s0s',
     2138        '(01g)','(01g)s00','(01g)0s0','(01g)ss0','(a01)','(a01)0s0',
     2139        '(a01)00s','(a01)0ss','(1b0)','(1b0)s00','(1b0)00s','(1b0)s0s'],
     2140#70       
     2141    'F d d d':['(00g)','(00g)s00','(00g)0s0','(a00)','(a00)0s0',
     2142        '(a00)00s','(0b0)','(0b0)s00','(0b0)00s',],
     2143       
     2144#71
     2145    'I m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     2146        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s',],
     2147#72       
    21172148    'I b a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21182149        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2119     'I m c b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2120         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2121     'I c m a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2122         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2123        
     2150    'I m c b':['(a00)','(a00)0s0','(a00)00s','(a00)0ss','(0b0)','(0b0)00s',
     2151        '(0b0)s00','(0b0)s0s','(00g)','(00g)0s0','(00g)s00','(00g)ss0'],
     2152    'I c m a':['(0b0)','(0b0)00s','(0b0)s00','(0b0)s0s','(00g)','(00g)s00',
     2153        '(00g)0s0','(00g)ss0','(a00)','(a00)00s','(a00)0s0','(a00)0ss'],
     2154#73       
    21242155    'I b c a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21252156        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    21262157    'I c a b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21272158        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2128        
     2159#74       
    21292160    'I m m a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21302161        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
     
    21392170    'I m a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    21402171        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2141        
    2142     'F m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2143         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s',
    2144         '(10g)','(10g)s00','(10g)0s0','(10g)ss0','(a10)','(a10)0s0',
    2145         '(a10)00s','(a10)0ss','(0b1)','(0b1)s00','(0b1)00s','(0b1)s0s',
    2146         '(01g)','(01g)s00','(01g)0s0','(01g)ss0','(a01)','(a01)0s0',
    2147         '(a01)00s','(a01)0ss','(1b0)','(1b0)s00','(1b0)00s','(1b0)s0s'],
    2148        
    2149     'F d d d':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    2150         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2151        
    2152     'F m m 2':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(a00)','(a00)0s0',
    2153         '(0b0)','(0b0)s00','(10g)','(10g)ss0','(10g)0ss','(10g)s0s','(a01)','(a01)0s0',
    2154         '(1b0)','(1b0)s00','(01g)','(01g)ss0','(01g)0ss','(01g)s0s','(a10)','(a10)0s0',
    2155         '(0b1)','(0b1)s00',],
    2156        
    2157     'F m 2 m':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s','(a00)','(a00)00s',
    2158         '(00g)','(00g)s00','(1b0)','(1b0)ss0','(1b0)0ss','(1b0)s0s','(a01)','(a01)00s',
    2159         '(01g)','(01g)s00','(0b1)','(0b1)ss0','(0b1)0ss','(0b1)s0s','(a10)','(a10)00s',
    2160         '(10g)','(10g)s00',],
    2161        
    2162     'F 2 m m':['(a00)','(a00)ss0','(a00)0ss','(a00)s0s','(0b0)','(0b0)00s',
    2163         '(00g)','(00g)0s0','(a10)','(a10)ss0','(a10)0ss','(a10)s0s','(0b1)','(0b1)00s',
    2164         '(10g)','(10g)0s0','(a01)','(a01)ss0','(a01)0ss','(a01)s0s','(1b0)','(1b0)00s',
    2165         '(01g)','(01g)0s0',],
    2166        
    2167     'F d d 2':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(a00)','(a00)0s0',
    2168         '(0b0)','(0b0)s00',],
    2169     'F d 2 d':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s','(a00)','(a00)00s',
    2170         '(00g)','(00g)s00',],
    2171     'F 2 d d':['(a00)','(a00)ss0','(a00)0ss','(a00)s0s','(0b0)','(0b0)00s',
    2172         '(00g)','(00g)0s0',],       
    2173     #tetragonal - done
     2172#tetragonal - done
     2173#75
    21742174    'P 4':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
    2175     'P 41':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
    2176     'P 42':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
    2177     'P 43':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
     2175#76
     2176    'P 41':['(00g)','(1/21/2g)',],
     2177#77
     2178    'P 42':['(00g)','(00g)q','(1/21/2g)','(1/21/2g)q',],
     2179#78
     2180    'P 43':['(00g)','(1/21/2g)',],
     2181#79
     2182    'I 4':['(00g)','(00g)q','(00g)s',],
     2183#80
     2184    'I 41':['(00g)','(00g)q',],
     2185#81
    21782186    'P -4':['(00g)','(1/21/2g)',],
    2179     'P 4/m':['(00g)','(00g)s0','(1/21/2g)','(1/21/2g)s0',],
    2180     'P 42/m':['(00g)','(00g)s0','(1/21/2g)','(1/21/2g)s0',],
    2181     'P 4/n':['(00g)','(00g)s0','(1/21/2g)',],
    2182     'P 42/n':['(00g)','(00g)s0','(1/21/2g)',],
    2183     'P 4 2 2':['(00g)','(00g)q00','(00g)s00','(1/21/2g)','(1/21/2g)q00','(1/21/2g)s00',],
     2187#82
     2188    'I -4':['(00g)',],
     2189#83
     2190    'P 4/m':['(00g)','(00g)s0','(1/21/2g)',],
     2191#84
     2192    'P 42/m':['(00g)','(1/21/2g)',],
     2193#85
     2194    'P 4/n':['(00g)','(00g)s0','(1/21/2g)',], #q0?
     2195#86
     2196    'P 42/n':['(00g)','(1/21/2g)',],      #q0?
     2197#87
     2198    'I 4/m':['(00g)','(00g)s0',],
     2199#88
     2200    'I 41/a':['(00g)',],
     2201#89
     2202    'P 4 2 2':['(00g)','(00g)q00','(00g)s00','(1/21/2g)','(1/21/2g)q00',],
     2203#90
    21842204    'P 4 21 2':['(00g)','(00g)q00','(00g)s00',],
    2185     'P 41 2 2':['(00g)','(00g)q00','(00g)s00','(1/21/2g)','(1/21/2g)q00','(1/21/2g)s00',],
    2186     'P 41 21 2':['(00g)','(00g)q00','(00g)s00',],
    2187     'P 42 2 2':['(00g)','(00g)q00','(00g)s00','(1/21/2g)','(1/21/2g)q00','(1/21/2g)s00',],
    2188     'P 42 21 2':['(00g)','(00g)q00','(00g)s00',],
    2189     'P 43 2 2':['(00g)','(00g)q00','(00g)s00','(1/21/2g)','(1/21/2g)q00','(1/21/2g)s00',],
    2190     'P 43 21 2':['(00g)','(00g)q00','(00g)s00',],
    2191     'P 4 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    2192         '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
     2205#91
     2206    'P 41 2 2':['(00g)','(1/21/2g)',],
     2207#92
     2208    'P 41 21 2':['(00g)',],
     2209#93
     2210    'P 42 2 2':['(00g)','(00g)q00','(1/21/2g)','(1/21/2g)q00',],
     2211#94
     2212    'P 42 21 2':['(00g)','(00g)q00',],
     2213#95
     2214    'P 43 2 2':['(00g)','(1/21/2g)',],
     2215#96
     2216    'P 43 21 2':['(00g)',],
     2217#97
     2218    'I 4 2 2':['(00g)','(00g)q00','(00g)s00',],
     2219#98
     2220    'I 41 2 2':['(00g)','(00g)q00',],
     2221#99
     2222    'P 4 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)','(1/21/2g)0ss'],
     2223#100
    21932224    'P 4 b m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)qq0','(1/21/2g)qqs',],
    2194     'P 42 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    2195         '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
    2196     'P 42 n m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)qq0','(1/21/2g)qqs',],
    2197     'P 4 c c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    2198         '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
    2199     'P 4 n c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)qq0',],
    2200     'P 42 m c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    2201         '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',],
    2202     'P 42 b c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)qq0',],
     2225#101
     2226    'P 42 c m':['(00g)','(00g)0ss','(1/21/2g)','(1/21/2g)0ss',],
     2227#102
     2228    'P 42 n m':['(00g)','(00g)0ss','(1/21/2g)qq0','(1/21/2g)qqs',],
     2229#103
     2230    'P 4 c c':['(00g)','(00g)ss0','(1/21/2g)',],
     2231#104
     2232    'P 4 n c':['(00g)','(00g)ss0','(1/21/2g)qq0',],
     2233#105
     2234    'P 42 m c':['(00g)','(00g)ss0','(1/21/2g)',],
     2235#106
     2236    'P 42 b c':['(00g)','(00g)ss0','(1/21/2g)qq0',],
     2237#107
     2238    'I 4 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2239#108
     2240    'I 4 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2241#109
     2242    'I 41 m d':['(00g)','(00g)ss0',],
     2243#110
     2244    'I 41 c d':['(00g)','(00g)ss0',],
     2245#111
    22032246    'P -4 2 m':['(00g)','(00g)0ss','(1/21/2g)','(1/21/2g)0ss',],
    2204     'P -4 2 c':['(00g)','(00g)0ss','(1/21/2g)','(1/21/2g)0ss',],
     2247#112
     2248    'P -4 2 c':['(00g)','(1/21/2g)',],
     2249#113
    22052250    'P -4 21 m':['(00g)','(00g)0ss',],
    2206     'P -4 21 c':['(00g)','(00g)0ss',],
    2207     'P -4 m 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0s0',],
    2208     'P -4 c 2':['(00g)','(00g)0s0','(1/21/2g)','(1/21/2g)0s0',],
     2251#114
     2252    'P -4 21 c':['(00g)',],
     2253#115
     2254    'P -4 m 2':['(00g)','(00g)0s0','(1/21/2g)',],
     2255#116
     2256    'P -4 c 2':['(00g)','(1/21/2g)',],
     2257#117
    22092258    'P -4 b 2':['(00g)','(00g)0s0','(1/21/2g)0q0',],
    2210     'P -4 n 2':['(00g)','(00g)0s0','(1/21/2g)0q0',],
     2259#118
     2260    'P -4 n 2':['(00g)','(1/21/2g)0q0',],
     2261#119
     2262    'I -4 m 2':['(00g)','(00g)0s0',],
     2263#120
     2264    'I -4 c 2':['(00g)','(00g)0s0',],
     2265#121
     2266    'I -4 2 m':['(00g)','(00g)0ss',],
     2267#122
     2268    'I -4 2 d':['(00g)',],
     2269#123
    22112270    'P 4/m m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    22122271        '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
    2213     'P 4/m c c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    2214         '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
     2272#124
     2273    'P 4/m c c':['(00g)','(00g)s0s0','(1/21/2g)',],
     2274#125
    22152275    'P 4/n b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)','(1/21/2g)00ss',],
    2216     'P 4/n n c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)',],
     2276#126
     2277    'P 4/n n c':['(00g)','(00g)s0s0','(1/21/2g)',],
     2278#127
    22172279    'P 4/m b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2218     'P 4/m n c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2280#128
     2281    'P 4/m n c':['(00g)','(00g)s0s0',],
     2282#129
    22192283    'P 4/n m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2220     'P 4/n c c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2221     'P 42/m m c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    2222         '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
    2223     'P 42/m c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    2224         '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
    2225     'P 42/n b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)',],
    2226     'P 42/n n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)','(1/21/2g)000s',],
    2227     'P 42/m b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2228     'P 42/m n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2229     'P 42/n m c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2230     'P 42/n c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2231     'I 4':['(00g)','(00g)q','(00g)s',],
    2232     'I 41':['(00g)','(00g)q','(00g)s',],
    2233     'I -4':['(00g)',],
    2234     'I 4/m':['(00g)','(00g)s0',],
    2235     'I 41/a':['(00g)','(00g)s0',],  #s0?
    2236     'I 4 2 2':['(00g)','(00g)q00','(00g)s00',],
    2237     'I 41 2 2':['(00g)','(00g)q00','(00g)s00',],
    2238     'I 4 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
    2239     'I 4 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
    2240     'I 41 m d':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
    2241     'I 41 c d':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
    2242     'I -4 m 2':['(00g)','(00g)0s0',],
    2243     'I -4 c 2':['(00g)','(00g)0s0',],
    2244     'I -4 2 m':['(00g)','(00g)0ss',],
    2245     'I -4 2 d':['(00g)','(00g)0ss',],
     2284#130
     2285    'P 4/n c c':['(00g)','(00g)s0s0',],
     2286#131
     2287    'P 42/m m c':['(00g)','(00g)s0s0','(1/21/2g)',],
     2288#132
     2289    'P 42/m c m':['(00g)','(00g)00ss','(1/21/2g)','(1/21/2g)00ss',],
     2290#133
     2291    'P 42/n b c':['(00g)','(00g)s0s0','(1/21/2g)',],
     2292#134
     2293    'P 42/n n m':['(00g)','(00g)00ss','(1/21/2g)','(1/21/2g)00ss',],
     2294#135
     2295    'P 42/m b c':['(00g)','(00g)s0s0',],
     2296#136
     2297    'P 42/m n m':['(00g)','(00g)00ss',],
     2298#137
     2299    'P 42/n m c':['(00g)','(00g)s0s0',],
     2300#138
     2301    'P 42/n c m':['(00g)','(00g)00ss',],
     2302#139
    22462303    'I 4/m m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2304#140
    22472305    'I 4/m c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2248     'I 41/a m d':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2249     'I 41/a c d':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2306#141
     2307    'I 41/a m d':['(00g)','(00g)s0s0',],
     2308#142
     2309    'I 41/a c d':['(00g)','(00g)s0s0',],
    22502310    #trigonal/rhombahedral - done & checked
     2311#143
     2312    'P 3':['(00g)','(00g)t','(1/31/3g)',],
     2313#144
     2314    'P 31':['(00g)','(1/31/3g)',],
     2315#145
     2316    'P 32':['(00g)','(1/31/3g)',],
     2317#146
    22512318    'R 3':['(00g)','(00g)t',],
     2319#147
     2320    'P -3':['(00g)','(1/31/3g)',],
     2321#148
    22522322    'R -3':['(00g)',],
     2323#149
     2324    'P 3 1 2':['(00g)','(00g)t00','(1/31/3g)',],
     2325#150
     2326    'P 3 2 1':['(00g)','(00g)t00',],
     2327#151
     2328    'P 31 1 2':['(00g)','(1/31/3g)',],
     2329#152
     2330    'P 31 2 1':['(00g)',],
     2331#153
     2332    'P 32 1 2':['(00g)','(1/31/3g)',],
     2333#154
     2334    'P 32 2 1':['(00g)',],
     2335#155
    22532336    'R 3 2':['(00g)','(00g)t0',],
     2337#156
     2338    'P 3 m 1':['(00g)','(00g)0s0',],
     2339#157
     2340    'P 3 1 m':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
     2341#158
     2342    'P 3 c 1':['(00g)',],
     2343#159
     2344    'P 3 1 c':['(00g)','(1/31/3g)',],
     2345#160
    22542346    'R 3 m':['(00g)','(00g)0s',],
    2255     'R 3 c':['(00g)','(00g)0s',],   #not 0s0
     2347#161
     2348    'R 3 c':['(00g)',],
     2349#162
     2350    'P -3 1 m':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
     2351#163
     2352    'P -3 1 c':['(00g)','(1/31/3g)',],
     2353#164
     2354    'P -3 m 1':['(00g)','(00g)0s0',],
     2355#165
     2356    'P -3 c 1':['(00g)',],
     2357#166       
    22562358    'R -3 m':['(00g)','(00g)0s',],
    2257     'R -3 c':['(00g)','(00g)0s',],  #not 0s0
    2258     'P 3':['(00g)','(00g)t','(1/31/3g)','(1/31/3g)t',],
    2259     'P 31':['(00g)','(00g)t','(1/31/3g)','(1/31/3g)t',],
    2260     'P 32':['(00g)','(00g)t','(1/31/3g)','(1/31/3g)t',],
    2261     'P -3':['(00g)','(1/31/3g)',],
    2262     'P 3 1 2':['(00g)','(00g)t00','(1/31/3g)','(1/31/3g)t00',],
    2263     'P 3 2 1':['(00g)','(00g)t00',],
    2264     'P 31 1 2':['(00g)','(00g)t00','(1/31/3g)','(1/31/3g)t00',],
    2265     'P 31 2 1':['(00g)','(00g)t00',],
    2266     'P 32 1 2':['(00g)','(00g)t00','(1/31/3g)','(1/31/3g)t00',],
    2267     'P 32 2 1':['(00g)','(00g)t00',],
    2268     'P 3 m 1':['(00g)','(00g)0s0',],
    2269     'P 3 1 m':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
    2270     'P 3 c 1':['(00g)','(00g)0s0',],
    2271     'P 3 1 c':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
    2272     'P -3 1 m':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
    2273     'P -3 1 c':['(00g)','(00g)00s','(1/31/3g)','(1/31/3g)00s',],
    2274     'P -3 m 1':['(00g)','(00g)0s0',],
    2275     'P -3 c 1':['(00g)','(00g)0s0',],
     2359#167
     2360    'R -3 c':['(00g)',],
    22762361    #hexagonal - done & checked
     2362#168
    22772363    'P 6':['(00g)','(00g)h','(00g)t','(00g)s',],
    2278     'P 61':['(00g)','(00g)h','(00g)t','(00g)s',],
    2279     'P 65':['(00g)','(00g)h','(00g)t','(00g)s',],
    2280     'P 62':['(00g)','(00g)h','(00g)t','(00g)s',],
    2281     'P 64':['(00g)','(00g)h','(00g)t','(00g)s',],
    2282     'P 63':['(00g)','(00g)h','(00g)t','(00g)s',],
     2364#169
     2365    'P 61':['(00g)',],
     2366#170
     2367    'P 65':['(00g)',],
     2368#171
     2369    'P 62':['(00g)','(00g)h',],
     2370#172
     2371    'P 64':['(00g)','(00g)h',],
     2372#173
     2373    'P 63':['(00g)','(00g)h',],
     2374#174
    22832375    'P -6':['(00g)',],
     2376#175
    22842377    'P 6/m':['(00g)','(00g)s0',],
    2285     'P 63/m':['(00g)','(00g)s0'],
     2378#176
     2379    'P 63/m':['(00g)',],
     2380#177
    22862381    'P 6 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
    2287     'P 61 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
    2288     'P 65 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
    2289     'P 62 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
    2290     'P 64 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
    2291     'P 63 2 2':['(00g)','(00g)h00','(00g)t00','(00g)s00',],
     2382#178
     2383    'P 61 2 2':['(00g)',],
     2384#179
     2385    'P 65 2 2':['(00g)',],
     2386#180
     2387    'P 62 2 2':['(00g)','(00g)h00',],
     2388#181
     2389    'P 64 2 2':['(00g)','(00g)h00',],
     2390#182
     2391    'P 63 2 2':['(00g)','(00g)h00',],
     2392#183
    22922393    'P 6 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
    2293     'P 6 c c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
    2294     'P 63 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
    2295     'P 63 m c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',],
     2394#184
     2395    'P 6 c c':['(00g)','(00g)s0s',],
     2396#185
     2397    'P 63 c m':['(00g)','(00g)0ss',],
     2398#186
     2399    'P 63 m c':['(00g)','(00g)0ss',],
     2400#187
    22962401    'P -6 m 2':['(00g)','(00g)0s0',],
    2297     'P -6 c 2':['(00g)','(00g)0s0',],
     2402#188
     2403    'P -6 c 2':['(00g)',],
     2404#189
    22982405    'P -6 2 m':['(00g)','(00g)00s',],
    2299     'P -6 2 c':['(00g)','(00g)00s',],
     2406#190
     2407    'P -6 2 c':['(00g)',],
     2408#191
    23002409    'P 6/m m m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2301     'P 6/m c c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2302     'P 63/m c m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    2303     'P 63/m m c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     2410#192
     2411    'P 6/m c c':['(00g)','(00g)s00s',],
     2412#193
     2413    'P 63/m c m':['(00g)','(00g)00ss',],
     2414#194
     2415    'P 63/m m c':['(00g)','(00g)00ss'],
    23042416    }
    23052417
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