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cif2pos.py
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cif2pos.py
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#!/usr/bin/python -u
# -*- coding: utf-8 -*-
# Copyright 2011 Li Zhu <zhulipresent@gmail.com>
# Licensed under the GPL V3
# Version: 1.0.0
# Modified by NXU <tamas@zju.edu.cn>
# update: 2019.3.1
# using symmetry data from cif2cell package
import math as m
import numpy as np
import re
from fractions import Fraction as frac
def version():
print('cif -> POSCAR')
print('Version: 1.0.0')
#print('Not support for atomic fractional occupation!')
def readfile(filename):
''' read file to a list;
and del the blank lines'''
try:
f = open(filename)
except:
print('Error: cannot open file:'+ filename)
exit(0)
rst = []
try:
for line in f:
if len(line.strip()) != 0:
rst.append(line.strip())
finally:
f.close()
return rst
def appro_float(flo):
for i in range(len(flo)):
if flo[i]=="(":
flo=flo[:i]
break
return float(flo)
def symmetry(cif):
symm = [];__HALL='';__H_M=''
symmetry = []
trans = []
iline = 0
find_symm_info=False
for line in cif:
iline += 1
if '_symmetry_equiv_pos_as_xyz' in line or '_space_group_symop_operation_xyz' in line:
for item in cif[iline:]:
if item.strip()[0] != '_' and item.strip() != 'loop_':
if '\'' in item:
pattern=r'\'(.*?)\''
#print(item)
itemlist=re.findall(pattern,item)
item=itemlist[0]
if item[0] == "'" or item[0] == '"':
iitem = item[1:-1]
else:
iitem = item[:]
symm.append(iitem.strip().split(','))
find_symm_info=True
else:
break
break
elif 'name_Hall' in line:
try:
pattern=r'\'(.*?)\''
_HALL=re.findall(pattern,line)
__HALL=_HALL[0]
except:
pattern=r'\"(.*?)\"'
_HALL=re.findall(pattern,line)
__HALL=_HALL[0]
#print __HALL
elif 'name_H-M' in line:
try:
pattern=r'\'(.*?)\''
_H_M=re.findall(pattern,line)
__H_M=_H_M[0]
except:
pattern=r'\"(.*?)\"'
_H_M=re.findall(pattern,line)
__H_M=_H_M[0]
#print __H_M
# print(find_symm_info)
#print(__HALL)
if (find_symm_info==False):
if (__H_M=='' and __HALL==''):
print("P1 symmetry is assumed!")
symm=[['x',' y',' z']]
elif (__HALL!=''):
#print (SymOpsHall['I -4 2 3'])
__HALL=' '.join(__HALL.split())
#print(__HALL)
try:
symm=SymOpsHall[__HALL]
except:
raise OSError("WRONG HALL SYMBOL")
elif (__H_M!=''):
__H_M=''.join(__H_M.split())
try:
symm=HM2Hall[__H_M]
except:
raise OSError("WRONG H-M SYMBOL")
#print(symm,'symm')
for item in symm:
s2 = []
tran1 = []
for subtem in item:
subtem = subtem.strip()
try:
isprit = subtem.index('/')
stt = [istr for istr in subtem]
for i in range(0, 3): del(stt[isprit - 1])
if stt[-1] == '+' or stt[-1] == '-': del(stt[-1])
subt = ''.join(stt)
except:
subt = subtem[:]
s1 = [0, 0, 0]
if subt[0] == '-' or subt[0] == '+':
for i in range(0, len(subt) - 1, 2):
if subt[i:i+2] == '-x': s1[0] = -1
if subt[i:i+2] == '+x': s1[0] = 1
if subt[i:i+2] == '-y': s1[1] = -1
if subt[i:i+2] == '+y': s1[1] = 1
if subt[i:i+2] == '-z': s1[2] = -1
if subt[i:i+2] == '+z': s1[2] = 1
else:
if subt[0] == 'x': s1[0] = 1
if subt[0] == 'y': s1[1] = 1
if subt[0] == 'z': s1[2] = 1
for i in range(1, len(subt) - 1, 2):
if subt[i:i+2] == '-x': s1[0] = -1
if subt[i:i+1] == '+x': s1[0] = 1
if subt[i:i+2] == '-y': s1[1] = -1
if subt[i:i+2] == '+y': s1[1] = 1
if subt[i:i+2] == '-z': s1[2] = -1
if subt[i:i+2] == '+z': s1[2] = 1
t1 = 0.
for subsub in re.split('[+,-]', subtem):
try:
t1 = float(frac(subsub))
except:
continue
tran1.append(t1)
s2.append(s1)
symmetry.append(s2)
trans.append(tran1)
return (np.array(symmetry), np.array(trans))
def atominfo(cif):
loopinfo = []
atominfo = []
for i in range(0, len(cif)):
if cif[i].strip() == 'loop_':
istart = i
loopinfo = []
atominfo = []
for j in range(istart + 1, len(cif)):
if cif[j].strip() == 'loop_' or cif[j].strip().startswith("#"): break
if cif[j].strip()[0] == '_':
loopinfo.append(cif[j].strip())
else:
atominfo.append(cif[j].strip())
# debug
# print 'ttt'
# print loopinfo
# end debug
if '_atom_site_fract_x' in loopinfo: break
try:
il = loopinfo.index('_atom_site_label')
ix = loopinfo.index('_atom_site_fract_x')
iy = loopinfo.index('_atom_site_fract_y')
iz = loopinfo.index('_atom_site_fract_z')
except:
print('Unsupport CIF format!')
exit(0)
typesym = True
try:
it = loopinfo.index('_atom_site_type_symbol')
except:
typesym = False
fractional_occupation=False
try:
fractional_occupation=True
f_o = loopinfo.index('_atom_site_occupancy')
except:
fractional_occupation = False
atomtmp = [a.split() for a in atominfo]
label = []
ato = []
symbol = []
for item in atomtmp:
label.append(item[il])
ato.append([appro_float(ii) for ii in [item[ix],item[iy],item[iz]]])
for item in atomtmp:
#print(item[il])
recognized=False;two_width=False
for jk in element:
if item[il][:2].upper() == jk:
symbol.append(item[il][:2]);recognized=True;two_width=True;break
if (not two_width):
for jk in element:
if item[il][0].upper() == jk:
symbol.append(item[il][0]);recognized=True;break
if (not recognized): raise OSError("Unidentified atom type!")
#symbol.append(item[it])
if (fractional_occupation):
for item in atomtmp:
if appro_float(item[f_o])!=1.0:
raise OSError("Not suport for fractional occupation!")
equAtom = {}
for i in range(0, len(label)):
equAtom[label[i]] = [symbol[i], ato[i]]
#print(equAtom)
return equAtom,label
def lattice(cif):
for item in cif:
if "_cell_length_a" in item:
a = appro_float(item.split()[1])
if "_cell_length_b" in item:
b = appro_float(item.split()[1])
if "_cell_length_c" in item:
c = appro_float(item.split()[1])
if "_cell_angle_alpha" in item:
alpha = appro_float(item.split()[1])/180*m.pi
if "_cell_angle_beta" in item:
beta = appro_float(item.split()[1])/180*m.pi
if "_cell_angle_gamma" in item:
gamma = appro_float(item.split()[1])/180*m.pi
bc2 = b**2 + c**2 - 2*b*c*m.cos(alpha)
h1 = a
h2 = b * m.cos(gamma)
h3 = b * m.sin(gamma)
h4 = c * m.cos(beta)
h5 = ((h2 - h4)**2 + h3**2 + c**2 - h4**2 - bc2)/(2 * h3)
h6 = m.sqrt(c**2 - h4**2 - h5**2)
lattice = [[h1, 0., 0.], [h2, h3, 0.], [h4, h5, h6]]
return lattice
def optAtom(atom, symm, trans):
a = np.mat(atom).transpose()
alist = []
for imat in symm:
mat = np.mat(imat)
ta = mat*a
alist.append(ta.transpose().tolist()[0])
slist = np.array(alist) + trans
# debug
# print '1111111111111111111111111'
# print slist
# enddebug
for item in slist:
for i in range(0, 3):
item[i] = item[i] - int(item[i])
if item[i] < 0.: item[i] += 1
if item[i] >= 1.: item[i] -= 1
if np.abs(np.abs(item[i]) - 1.0) < 1e-5: item[i] = 0.
# debug
# print '2222222222222222222222222'
# print slist
# enddebug
badlist = []
for i in range(0, len(slist)):
for j in range(i + 1, len(slist)):
dd = np.sqrt(sum((slist[i]-slist[j]) * (slist[i]-slist[j])))
# print 'dd ', i,j,dd
if abs(dd) < 1e-5: badlist.append(j)
# print badlist
rsl = []
for i in range(0, len(slist)):
if i not in badlist:
rsl.append(slist[i])
# debug
# print '333333333333333333333333'
# print np.array(rsl)
# enddebug
return np.array(rsl)
def p1atom(order, ea, symm, trans,labels):
#print(symm,'symm')
p1 = []
type = []
k = ea.keys()
for item in order:
it = 0
for ik in k:
if ea[ik][0].lower() == item.lower():
t = optAtom(ea[ik][1], symm, trans)
t1 = t.tolist()
it += len(t1)
p1 += t1
type.append(it)
return (np.array(p1), type)
def ord(ea,labels):
order=[ea[k][0] for k in ea]
import sys
if sys.version_info[0]==2:
order=raw_input("Pleas input the order of element, `ENTER` for default!\nExample: %r in this CIF\n" %(' '.join(set(order)))).split()
else:
order=input("Pleas input the order of element, `ENTER` for default!\nExample: %r in this CIF\n" %(' '.join(set(order)))).split()
if len(order) == 0:
#print 'WARNING: '
o1 = []
for k in ea:
o1.append(ea[k][0])
o2 = set(o1)
order = [item for item in o2]
return order
def wPOSCAR(title, lat, type, pos,order):
try:
f = open('POSCAR', 'w')
except:
print('ERROR: Cannot open file POSCAR')
exit(0)
f.write(title + "\n")
f.write("1.0\n")
for item in lat:
#print(item)
f.write("{0:>15.8f}{1:>15.8f}{2:>15.8f}\n".format(item[0],item[1],item[2]))
f.write(' '+' '.join(order)+'\n')
f.write(' '+' '.join([str(j) for j in type]))
# for item in type:
# f.write("%4d" % item)
f.write("\n")
f.write("Direct\n")
for item in pos:
f.write("{0:>15.8f}{1:>15.8f}{2:>15.8f}\n".format(item[0],item[1],item[2]))
element = ['H','HE','LI','BE','B','C','N','O','F','NE',\
'NA','MG','AL','SI','P','S','CL','AR',\
'K','CA','SC','TI','V','CR','MN','FE',\
'CO','NI','CU','ZN','GA','GE','AS','SE','BR','KR',\
'RB','SR','Y','ZR','Nb','MO','TC','RU',\
'RH','PD','AG','CD','IN','SN','SB','TE','I','XE',\
'CS','BA','LA','CE','PR','ND','PM',\
'SM','EU','GD','TB','DY','HO','ER','TM','YB','LU','HF','TA','W',\
'RE','OS','IR','PT','AU','HG','TL','PB','BI','PO','AT','RN',\
'FR','RA','AC','TH','PA','U','NP',\
'PU','AM','CM','BK','CF','ES','FM','MD','NO','LR']
# Copyright 2010 Torbjorn Bjorkman
# This file is part of cif2cell
#
# cif2cell is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# cif2cell is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with cif2cell. If not, see <http://www.gnu.org/licenses/>.
#
#******************************************************************************************
# Description: Contains:
# HM2Hall : Dictionary for going from Hermann-Mauguin symbol to Hall symbol.
# If support is lacking for some HM setting, then add to this dict.
# Hall2HM : Dictionary for going from Hall symbol to Hermann-Mauguin symbol.
# Hall2Number : Dictionary for going from Hall symbol to space group number (integer).
# Number2Hall : Dictionary for going from number to Hall symbol. Only contains
# space groups with unique settings.
# Rhomb2HexHall : Dictionary with hexagonal setting of a space group corresponding
# to some rhombohedral setting.
# Hex2RhombHall : The reverse of Rhomb2HexHall.
# SymOpsHall : Dictionary of the set of equivalent positions in XYZ-format.
# Example :
# SymOpsHall['C 2y'] = [['x','y','z'],
# ['-x','y','-z'],
# ['x+1/2','y+1/2','z'],
# ['-x+1/2','y+1/2','-z']]
#
# All data was generated using the sginfo program (http://cci.lbl.gov/sginfo)
# and automatically processed into python code.
#
# Author: Torbjorn Bjorkman, torbjorn.bjorkman(at)aalto.fi
# Affiliation: COMP, Aaalto University School of Science,
# Department of Applied Physics, Espoo, Finland
#
#******************************************************************************************
# Convert Hermann-Mauguin symbol to Hall symbol
# Just keep adding new HM string representations until we support everything.
# The ICSD convention of denoting setting shifted from the origin with S and
# the non-shifted with Z is fully supported.
HM2Hall = {
# 1
'P1' : 'P 1',
# 2
'P-1' : '-P 1',
# 3
'P2' : 'P 2y',
'P2:b' : 'P 2y',
'P2b' : 'P 2y',
'P121' : 'P 2y',
'P2:c' : 'P 2',
'P2c' : 'P 2',
'P112' : 'P 2',
'P2:a' : 'P 2x',
'P2a' : 'P 2x',
'P211' : 'P 2x',
# 4
'P21' : 'P 2yb',
'P21:b' : 'P 2yb',
'P21b' : 'P 2yb',
'P1211' : 'P 2yb',
'P21:c' : 'P 2c',
'P21c' : 'P 2c',
'P1121' : 'P 2c',
'P21:a' : 'P 2xa',
'P21a' : 'P 2xa',
'P2111' : 'P 2xa',
# 5
'C2' : 'C 2y',
'C2:b1' : 'C 2y',
'C2b1' : 'C 2y',
'C121' : 'C 2y',
'C2:b2' : 'A 2y',
'C2b2' : 'A 2y',
'A121' : 'A 2y',
'A2' : 'A 2y',
'C2:b3' : 'I 2y',
'C2b3' : 'I 2y',
'I121' : 'I 2y',
'I2' : 'I 2y',
'C2:c1' : 'A 2',
'C2c1' : 'A 2',
'A112' : 'A 2',
'C2:c2' : 'B 2',
'C2c2' : 'B 2',
'B112' : 'B 2',
'B2' : 'B 2',
'C2:c3' : 'I 2',
'C2c3' : 'I 2',
'I112' : 'I 2',
'C2:a1' : 'B 2x',
'C2a1' : 'B 2x',
'B211' : 'B 2x',
'C2:a2' : 'C 2x',
'C2a2' : 'C 2x',
'C211' : 'C 2x',
'C2:a3' : 'I 2x',
'C2a3' : 'I 2x',
'I211' : 'I 2x',
# 6
'Pm' : 'P -2y',
'Pm:b' : 'P -2y',
'Pmb' : 'P -2y',
'P1m1' : 'P -2y',
'Pm:c' : 'P -2',
'Pmc' : 'P -2',
'P11m' : 'P -2',
'Pm:a' : 'P -2x',
'Pma' : 'P -2x',
'Pm11' : 'P -2x',
# 7
'Pc' : 'P -2yc',
'Pc:b1' : 'P -2yc',
'Pcb1' : 'P -2yc',
'P1c1' : 'P -2yc',
'Pc:b2' : 'P -2yac',
'Pcb2' : 'P -2yac',
'P1n1' : 'P -2yac',
'Pn' : 'P -2yac',
'Pc:b3' : 'P -2ya',
'Pcb3' : 'P -2ya',
'P1a1' : 'P -2ya',
'Pa' : 'P -2ya',
'Pc:c1' : 'P -2a',
'Pcc1' : 'P -2a',
'P11a' : 'P -2a',
'Pc:c2' : 'P -2ab',
'Pcc2' : 'P -2ab',
'P11n' : 'P -2ab',
'Pc:c3' : 'P -2b',
'Pcc3' : 'P -2b',
'P11b' : 'P -2b',
'Pb' : 'P -2b',
'Pc:a1' : 'P -2xb',
'Pca1' : 'P -2xb',
'Pb11' : 'P -2xb',
'Pc:a2' : 'P -2xbc',
'Pca2' : 'P -2xbc',
'Pn11' : 'P -2xbc',
'Pc:a3' : 'P -2xc',
'Pca3' : 'P -2xc',
'Pc11' : 'P -2xc',
'B1a1' : 'B -2yc',
# 8
'Cm' : 'C -2y',
'Cm:b1' : 'C -2y',
'Cmb1' : 'C -2y',
'C1m1' : 'C -2y',
'Cm:b2' : 'A -2y',
'Cmb2' : 'A -2y',
'A1m1' : 'A -2y',
'Cm:b3' : 'I -2y',
'Cmb3' : 'I -2y',
'I1m1' : 'I -2y',
'Im' : 'I -2y',
'Cm:c1' : 'A -2',
'Cmc1' : 'A -2',
'A11m' : 'A -2',
'Cm:c2' : 'B -2',
'Cmc2' : 'B -2',
'B11m' : 'B -2',
'Bm' : 'B -2',
'Cm:c3' : 'I -2',
'Cmc3' : 'I -2',
'I11m' : 'I -2',
'Cm:a1' : 'B -2x',
'Cma1' : 'B -2x',
'Bm11' : 'B -2x',
'Cm:a2' : 'C -2x',
'Cma2' : 'C -2x',
'Cm11' : 'C -2x',
'Cm:a3' : 'I -2x',
'Cma3' : 'I -2x',
'Im11' : 'I -2x',
# 9
'Cc' : 'C -2yc',
'Cc:b1' : 'C -2yc',
'Ccb1' : 'C -2yc',
'C1c1' : 'C -2yc',
'Cc:b2' : 'A -2yac',
'Ccb2' : 'A -2yac',
'A1n1' : 'A -2yac',
'Cc:b3' : 'I -2ya',
'Ccb3' : 'I -2ya',
'I1a1' : 'I -2ya',
'Ia' : 'I -2ya',
'Cc:-b1' : 'A -2ya',
'Cc-b1' : 'A -2ya',
'A1a1' : 'A -2ya',
'Aa' : 'A -2ya',
'Cc:-b2' : 'C -2ybc',
'Cc-b2' : 'C -2ybc',
'C1n1' : 'C -2ybc',
'Cc:-b3' : 'I -2yc',
'Cc-b3' : 'I -2yc',
'I1c1' : 'I -2yc',
'Cc:c1' : 'A -2a',
'Ccc1' : 'A -2a',
'A11a' : 'A -2a',
'Cc:c2' : 'B -2bc',
'B11n' : 'B -2bc',
'Cc:c3' : 'I -2b',
'Ccc3' : 'I -2b',
'I11b' : 'I -2b',
'Ib' : 'I -2b',
'Cc:-c1' : 'B -2b',
'Cc-c1' : 'B -2b',
'B11b' : 'B -2b',
'Bb' : 'B -2b',
'Cc:-c2' : 'A -2ac',
'Cc-c2' : 'A -2ac',
'A11n' : 'A -2ac',
'Cc:-c3' : 'I -2a',
'Cc-c3' : 'I -2a',
'I11a' : 'I -2a',
'Cc:a1' : 'B -2xb',
'Cca1' : 'B -2xb',
'Bb11' : 'B -2xb',
'Cc:a2' : 'C -2xbc',
'Cca2' : 'C -2xbc',
'Cn11' : 'C -2xbc',
'Cc:a3' : 'I -2xc',
'Cca3' : 'I -2xc',
'Ic11' : 'I -2xc',
'Cc:-a1' : 'C -2xc',
'Cc-a1' : 'C -2xc',
'Cc11' : 'C -2xc',
'Cc:-a2' : 'B -2xbc',
'Cc-a2' : 'B -2xbc',
'Bn11' : 'B -2xbc',
'Cc:-a3' : 'I -2xb',
'Cc-a3' : 'I -2xb',
'Ib11' : 'I -2xb',
# 10
'P2/m' : '-P 2y',
'P2/m:b' : '-P 2y',
'P2/mb' : '-P 2y',
'P12/m1' : '-P 2y',
'P2/m:c' : '-P 2',
'P2/mc' : '-P 2',
'P112/m' : '-P 2',
'P2/m:a' : '-P 2x',
'P2/ma' : '-P 2x',
'P2/m11' : '-P 2x',
# 11
'P21/m' : '-P 2yb',
'P21/m:b' : '-P 2yb',
'P21/mb' : '-P 2yb',
'P121/m1' : '-P 2yb',
'P21/m:c' : '-P 2c',
'P21/mc' : '-P 2c',
'P1121/m' : '-P 2c',
'P21/m:a' : '-P 2xa',
'P21/ma' : '-P 2xa',
'P21/m11' : '-P 2xa',
# 12
'C2/m' : '-C 2y',
'C2/m:b1' : '-C 2y',
'C2/mb1' : '-C 2y',
'C12/m1' : '-C 2y',
'C2/m:b2' : '-A 2y',
'C2/mb2' : '-A 2y',
'A12/m1' : '-A 2y',
'A2/m' : '-A 2y',
'C2/m:b3' : '-I 2y',
'C2/mb3' : '-I 2y',
'I12/m1' : '-I 2y',
'I2/m' : '-I 2y',
'C2/m:c1' : '-A 2',
'C2/mc1' : '-A 2',
'A112/m' : '-A 2',
'C2/m:c2' : '-B 2',
'C2/mc2' : '-B 2',
'B112/m' : '-B 2',
'B2/m' : '-B 2',
'C2/m:c3' : '-I 2',
'C2/mc3' : '-I 2',
'I112/m' : '-I 2',
'C2/m:a1' : '-B 2x',
'C2/ma1' : '-B 2x',
'B2/m11' : '-B 2x',
'C2/m:a2' : '-C 2x',
'C2/ma2' : '-C 2x',
'C2/m11' : '-C 2x',
'C2/m:a3' : '-I 2x',
'C2/ma3' : '-I 2x',
'I2/m11' : '-I 2x',
# 13
'P2/c' : '-P 2yc',
'P2/c:b1' : '-P 2yc',
'P2/cb1' : '-P 2yc',
'P12/c1' : '-P 2yc',
'P2/c:b2' : '-P 2yac',
'P2/cb2' : '-P 2yac',
'P12/n1' : '-P 2yac',
'P2/n' : '-P 2yac',
'P2/c:b3' : '-P 2ya',
'P2/cb3' : '-P 2ya',
'P12/a1' : '-P 2ya',
'P2/a' : '-P 2ya',
'P2/c:c1' : '-P 2a',
'P2/cc1' : '-P 2a',
'P112/a' : '-P 2a',
'P2/c:c2' : '-P 2ab',
'P2/cc2' : '-P 2ab',
'P112/n' : '-P 2ab',
'P2/c:c3' : '-P 2b',
'P2/cc3' : '-P 2b',
'P112/b' : '-P 2b',
'P2/b' : '-P 2b',
'P2/c:a1' : '-P 2xb',
'P2/ca1' : '-P 2xb',
'P2/b11' : '-P 2xb',
'P2/c:a2' : '-P 2xbc',
'P2/ca2' : '-P 2xbc',
'P2/n11' : '-P 2xbc',
'P2/c:a3' : '-P 2xc',
'P2/ca3' : '-P 2xc',
'P2/c11' : '-P 2xc',
# 14
'P21/c' : '-P 2ybc',
'P21/c:b1' : '-P 2ybc',
'P21/cb1' : '-P 2ybc',
'P121/c1' : '-P 2ybc',
'P21/c:b2' : '-P 2yn',
'P21/cb2' : '-P 2yn',
'P121/n1' : '-P 2yn',
'P21/n' : '-P 2yn',
'P21/c:b3' : '-P 2yab',
'P21/cb3' : '-P 2yab',
'P121/a1' : '-P 2yab',
'P21/a' : '-P 2yab',
'P21/c:c1' : '-P 2ac',
'P21/cc1' : '-P 2ac',
'P1121/a' : '-P 2ac',
'P21/c:c2' : '-P 2n',
'P21/cc2' : '-P 2n',
'P1121/n' : '-P 2n',
'P21/c:c3' : '-P 2bc',
'P21/cc3' : '-P 2bc',
'P1121/b' : '-P 2bc',
'P21/b' : '-P 2bc',
'P21/c:a1' : '-P 2xab',
'P21/ca1' : '-P 2xab',
'P21/b11' : '-P 2xab',
'P21/c:a2' : '-P 2xn',
'P21/ca2' : '-P 2xn',
'P21/n11' : '-P 2xn',
'P21/c:a3' : '-P 2xac',
'P21/ca3' : '-P 2xac',
'P21/c11' : '-P 2xac',
'B121/c1' : '-B 2ybc',
# 15
'C2/c' : '-C 2yc',
'C2/c:b1' : '-C 2yc',
'C2/cb1' : '-C 2yc',
'C12/c1' : '-C 2yc',
'C2/c:b2' : '-A 2yac',
'C2/cb2' : '-A 2yac',
'A12/n1' : '-A 2yac',
'A2/n' : '-A 2yac',
'C2/c:b3' : '-I 2ya',
'C2/cb3' : '-I 2ya',
'I12/a1' : '-I 2ya',
'I2/a' : '-I 2ya',
'C2/c:-b1' : '-A 2ya',
'C2/c-b1' : '-A 2ya',
'A12/a1' : '-A 2ya',
'A2/a' : '-A 2ya',
'C2/c:-b2' : '-C 2ybc',
'C2/c-b2' : '-C 2ybc',
'C12/n1' : '-C 2ybc',
'C2/c:-b3' : '-I 2yc',
'C2/c-b3' : '-I 2yc',
'I12/c1' : '-I 2yc',
'I2/c' : '-I 2yc',
'C2/c:c1' : '-A 2a',
'C2/cc1' : '-A 2a',
'A112/a' : '-A 2a',
'C2/c:c2' : '-B 2bc',
'C2/cc2' : '-B 2bc',
'B112/n' : '-B 2bc',
'B2/n' : '-B 2bc',
'C2/c:c3' : '-I 2b',
'C2/cc3' : '-I 2b',
'I112/b' : '-I 2b',
'I2/b' : '-I 2b',
'C2/c:-c1' : '-B 2b',
'C2/c-c1' : '-B 2b',
'B112/b' : '-B 2b',
'B2/b' : '-B 2b',
'C2/c:-c2' : '-A 2ac',
'C2/c-c2' : '-A 2ac',
'A112/n' : '-A 2ac',
'C2/c:-c3' : '-I 2a',
'C2/c-c3' : '-I 2a',
'I112/a' : '-I 2a',
'C2/c:a1' : '-B 2xb',
'C2/ca1' : '-B 2xb',
'B2/b11' : '-B 2xb',
'C2/c:a2' : '-C 2xbc',
'C2/ca2' : '-C 2xbc',
'C2/n11' : '-C 2xbc',
'C2/c:a3' : '-I 2xc',
'C2/ca3' : '-I 2xc',
'I2/c11' : '-I 2xc',
'C2/c:-a1' : '-C 2xc',
'C2/c-a1' : '-C 2xc',
'C2/c11' : '-C 2xc',
'C2/c:-a2' : '-B 2xbc',
'C2/c-a2' : '-B 2xbc',
'B2/n11' : '-B 2xbc',
'C2/c:-a3' : '-I 2xb',
'C2/c-a3' : '-I 2xb',
'I2/b11' : '-I 2xb',
# 16
'P222' : 'P 2 2',
# 17
'P2221' : 'P 2c 2',
'P2122' : 'P 2a 2a',
'P2212' : 'P 2 2b',
# 18
'P21212' : 'P 2 2ab',
'P22121' : 'P 2bc 2',
'P21221' : 'P 2ac 2ac',
# 19
'P212121' : 'P 2ac 2ab',
# 20
'C2221' : 'C 2c 2',
'C2221S' : 'C 2c 2',
'A2122' : 'A 2a 2a',
'B2212' : 'B 2 2b',
# 21
'C222' : 'C 2 2',
'A222' : 'A 2 2',
'B222' : 'B 2 2',
# 22
'F222' : 'F 2 2',
# 23
'I222' : 'I 2 2',
# 24
'I212121' : 'I 2b 2c',
# 25
'Pmm2' : 'P 2 -2',
'P2mm' : 'P -2 2',
'Pm2m' : 'P -2 -2',
# 26
'Pmc21' : 'P 2c -2',
'Pcm21' : 'P 2c -2c',
'P21ma' : 'P -2a 2a',
'P21am' : 'P -2 2a',
'Pb21m' : 'P -2 -2b',
'Pm21b' : 'P -2b -2',
# 27
'Pcc2' : 'P 2 -2c',
'P2aa' : 'P -2a 2',
'Pb2b' : 'P -2b -2b',
# 28
'Pma2' : 'P 2 -2a',
'Pbm2' : 'P 2 -2b',
'P2mb' : 'P -2b 2',
'P2cm' : 'P -2c 2',
'Pc2m' : 'P -2c -2c',
'Pm2a' : 'P -2a -2a',
# 29
'Pca21' : 'P 2c -2ac',
'Pbc21' : 'P 2c -2b',
'P21ab' : 'P -2b 2a',
'P21ca' : 'P -2ac 2a',
'Pc21b' : 'P -2bc -2c',
'Pb21a' : 'P -2a -2ab',
# 30
'Pnc2' : 'P 2 -2bc',
'Pcn2' : 'P 2 -2ac',
'P2na' : 'P -2ac 2',
'P2an' : 'P -2ab 2',
'Pb2n' : 'P -2ab -2ab',
'Pn2b' : 'P -2bc -2bc',
# 31
'Pmn21' : 'P 2ac -2',
'Pnm21' : 'P 2bc -2bc',
'P21mn' : 'P -2ab 2ab',
'P21nm' : 'P -2 2ac',
'Pn21m' : 'P -2 -2bc',
'Pm21n' : 'P -2ab -2',
# 32
'Pba2' : 'P 2 -2ab',
'P2cb' : 'P -2bc 2',
'Pc2a' : 'P -2ac -2ac',
# 33
'Pna21' : 'P 2c -2n',
'Pbn21' : 'P 2c -2ab',
'P21nb' : 'P -2bc 2a',
'P21cn' : 'P -2n 2a',
'Pc21n' : 'P -2n -2ac',
'Pn21a' : 'P -2ac -2n',
# 34
'Pnn2' : 'P 2 -2n',
'P2nn' : 'P -2n 2',
'Pn2n' : 'P -2n -2n',
# 35
'Cmm2' : 'C 2 -2',
'A2mm' : 'A -2 2',
'Bm2m' : 'B -2 -2',
# 36
'Cmc21' : 'C 2c -2',
'Ccm21' : 'C 2c -2c',
'A21ma' : 'A -2a 2a',
'A21am' : 'A -2 2a',
'Bb21m' : 'B -2 -2b',
'Bm21b' : 'B -2b -2',
# 37
'Ccc2' : 'C 2 -2c',
'A2aa' : 'A -2a 2',
'Bb2b' : 'B -2b -2b',
# 38
'Amm2' : 'A 2 -2',
'Bmm2' : 'B 2 -2',
'B2mm' : 'B -2 2',
'C2mm' : 'C -2 2',
'Cm2m' : 'C -2 -2',
'Am2m' : 'A -2 -2',
# 39
'Abm2' : 'A 2 -2c',
'Bma2' : 'B 2 -2c',
'B2cm' : 'B -2c 2',
'C2mb' : 'C -2b 2',
'Cm2a' : 'C -2b -2b',
'Ac2m' : 'A -2c -2c',
# 40
'Ama2' : 'A 2 -2a',
'Bbm2' : 'B 2 -2b',
'B2mb' : 'B -2b 2',
'C2cm' : 'C -2c 2',
'Cc2m' : 'C -2c -2c',
'Am2a' : 'A -2a -2a',
# 41
'Aba2' : 'A 2 -2ac',
'Bba2' : 'B 2 -2bc',
'B2cb' : 'B -2bc 2',
'C2cb' : 'C -2bc 2',
'Cc2a' : 'C -2bc -2bc',
'Ac2a' : 'A -2ac -2ac',
# 42
'Fmm2' : 'F 2 -2',
'F2mm' : 'F -2 2',
'Fm2m' : 'F -2 -2',
# 43
'Fdd2' : 'F 2 -2d',
'F2dd' : 'F -2d 2',
'Fd2d' : 'F -2d -2d',
# 44
'Imm2' : 'I 2 -2',
'I2mm' : 'I -2 2',
'Im2m' : 'I -2 -2',
# 45
'Iba2' : 'I 2 -2c',
'I2cb' : 'I -2a 2',
'Ic2a' : 'I -2b -2b',
# 46
'Ima2' : 'I 2 -2a',
'Ibm2' : 'I 2 -2b',
'I2mb' : 'I -2b 2',
'I2cm' : 'I -2c 2',
'Ic2m' : 'I -2c -2c',
'Im2a' : 'I -2a -2a',
# 47
'Pmmm' : '-P 2 2',
'P2/m2/m2/m' : '-P 2 2',
# 48
'Pnnn' : 'P 2 2 -1n',
'Pnnn:1' : 'P 2 2 -1n',
'Pnnn1' : 'P 2 2 -1n',
'PnnnS' : 'P 2 2 -1n',
'Pnnn:2' : '-P 2ab 2bc',
'Pnnn2' : '-P 2ab 2bc',
'PnnnZ' : '-P 2ab 2bc',
# 49
'Pccm' : '-P 2 2c',
'Pmaa' : '-P 2a 2',
'Pbmb' : '-P 2b 2b',
# 50
'Pban' : 'P 2 2 -1ab',
'Pban:1' : 'P 2 2 -1ab',
'Pban1' : 'P 2 2 -1ab',
'PbanS' : 'P 2 2 -1ab',
'Pban:2' : '-P 2ab 2b',
'Pban2' : '-P 2ab 2b',
'PbanZ' : '-P 2ab 2b',
'Pncb' : 'P 2 2 -1bc',
'Pncb:1' : 'P 2 2 -1bc',
'Pncb1' : 'P 2 2 -1bc',
'PncbS' : 'P 2 2 -1bc',
'Pncb:2' : '-P 2b 2bc',
'Pncb2' : '-P 2b 2bc',
'PncbZ' : '-P 2b 2bc',
'Pcna' : 'P 2 2 -1ac',
'Pcna:1' : 'P 2 2 -1ac',
'Pcna1' : 'P 2 2 -1ac',
'PcnaS' : 'P 2 2 -1ac',
'Pcna:2' : '-P 2a 2c',
'Pcna2' : '-P 2a 2c',
'PcnaZ' : '-P 2a 2c',
# 51
'Pmma' : '-P 2a 2a',
'Pmmb' : '-P 2b 2',
'Pbmm' : '-P 2 2b',
'Pcmm' : '-P 2c 2c',
'Pmcm' : '-P 2c 2',
'Pmam' : '-P 2 2a',
# 52
'Pnna' : '-P 2a 2bc',
'Pnnb' : '-P 2b 2n',
'Pbnn' : '-P 2n 2b',
'Pcnn' : '-P 2ab 2c',
'Pncn' : '-P 2ab 2n',
'Pnan' : '-P 2n 2bc',
# 53
'Pmna' : '-P 2ac 2',
'Pnmb' : '-P 2bc 2bc',
'Pbmn' : '-P 2ab 2ab',
'Pcnm' : '-P 2 2ac',
'Pncm' : '-P 2 2bc',
'Pman' : '-P 2ab 2',