#Exercise 2.1 (ZrSiO4: origin 1)
# Space Group ITA number
141
# Lattice parameters
6.60 6.60 5.88 90 90 90
# Number of independent atoms in the asymmetric unit
3
# [atom type] [number] [WP] [x] [y] [z]
Zr 1 4a   0 0 0
Si 1 4b   0 0 0.5
O  1 16h  0 0.2 0.34

#Exercise 2.1(ZrSiO4: origin 2)
# Space Group ITA number
141
# Lattice parameters
6.6164 6.6164 6.0150 90 90 90
# Number of independent atoms in the asymmetric unit
3
# [atom type] [number] [WP] [x] [y] [z]
Zr 1 4a   0 0.75 0.125
Si 1 4b   0 0.75 0.625 
O  1 16h  0 0.067 0.198

#===================================
#Exercise 2.2 
#(Fe2O3:Gich)
# Space Group ITA number 
33
# Lattice parameters
5.0885  8.7802 9.4709 90 90 90
# Number of independent atoms in the asymmetric unit
10
# [atom type] [number] [WP] [x] [y] [z]
O 1 - 0.978 0.3282 0.4314 
O 2 - 0.515 0.4907 0.4187 
O 3 - 0.650 0.9979 0.1883 
O 4 - 0.160 0.1637 0.1956 
O 5 - 0.841 0.1680 0.6669
O 6 - 0.527 0.1637 0.9362 
Fe 7 - 0.1928 0.1506 0.5807 
Fe 8 - 0.6826 0.0291 0.7897 
Fe 9 - 0.1858 0.1519 0 
Fe 10 - 0.8104 0.1580 0.3071

#(Fe2O3:Kelm)
# Space Group ITA number 
33
# Lattice parameters
5.0715  8.7359 9.4178 90 90 90
# Number of independent atoms in the asymmetric unit
10
# [atom type] [number] [WP] [x] [y] [z]
O 1 - 0.337 0.853 0.887 
O 2 - 0.019 0.474 0.610 
O 3 - 0.453 0.677 0.651
O 4 - 0.527 0.669 0.100 
O 5 - 0.868 0.334 0.863
O 6 - 0.336 0.513 0.891
Fe 7 - 0.204 0.3509 0.7726 
Fe 8 - 0.807 0.6605 0.693 
Fe 9 - 0.6768 0.8427 0.0000000 
Fe 10 - 0.6852 0.4634 0.983
#===============================

#Exercise 2.3 (Koch and Fischer):
#(i)KAsF6
148
7.3480 7.3480 7.2740 90.00 90.00 120.00
3
K     1   3b    0.333333 0.666666 0.166666                 
As    1   3a    0 0 0                                   
F     1   18f   0.1292 0.2165 0.1381  

#(ii)BaIrF6
148
7.3965 7.3965 7.2826 90.00 90.00 120.00
3
Ba    1   3b    0.333333 0.666666 0.166666                                 
Ir    1   3a    0 0 0                                   
F     1   18f   0.0729 0.2325 0.1640

#(iii)BaSnF6
148
7.4279 7.4279 7.4180 90.00 90.00 120.00
3
Ba    1   3a    0 0 0                                   
Sn    1   3b    0 0 0.5                                 
F     1   18f   0.2586 0.8262 0.0047
#===================================

#Exercise 2.4: Pb3(PO4)2
#lead phosphate: high-symmetry phase (ICSD: CC8095) 
166
5.56 5.56 20.39 90 90 120
5
Pb 1   3a    0       0       0
Pb 2   6c    0       0       0.2126
P  1   6c    0       0       0.4021
O  1   6c    0       0       0.329
O  2   18h   0.181 -0.181  0.096


#Lead Phosphate: low-symmetry phase: Guimaraes T=25C
15
13.80 5.691 9.42 90 102.3 90
7
O     1   8f    0.643 0.030 0.392                       
O     2   8f    0.634 0.464 0.374                       
O     3   8f    0.642 0.280 0.612                       
O     4   8f    0.491 0.222 0.420                       
P     1   8f    0.599 0.241 0.447                       
Pb    1   4e    0 0.291 0.25                            
Pb    2   8f    0.317 0.309 0.352
#===================================

#Exercise 2.5: Pb2MgWO6:Pseudo1
# Space Group ITA number
62

# Lattice parameters
11.4059 7.9440 5.6866 90.00 90.00 90.00

# Number of independent atoms in the asymmetric unit
8

# [atom type] [number] [WP] [x] [y] [z]
Pb    1   8d    0.1422 0.0032 0.7804                    
Mg    1   4c    0.3772 0.25 0.7519                      
W     1   4c    0.1161 0.25 0.2577                      
O     1   8d    0.1314 0.4907 0.2365                    
O     2   4c    0.0027 0.25 0.0133                      
O     3   4c    0.0103 0.25 0.4991                      
O     4   4c    0.237 0.25 -0.0153                      
O     5   4c    0.2491 0.25 0.4745    
#===============================

##Exercise 2.6: ferroelectric_NaSb3F10:Pseudo2
# Space Group ITA number
173
# Lattice parameters
8.285 8.285 7.600 90. 90. 120.
# Number of independent atoms in the asymmetric unit
6
# [atom type] [number] [WP] [x] [y] [z]
Sb    1   6c    0.883700 0.224300 0.250000              
Na    1   2b    0.333300 0.666700 0.167000              
F     1   6c    0.204000 0.393000 0.994000              
F     2   6c    0.111000 0.229000 0.340000              
F     3   6c    0.035000 0.491000 0.281000              
F     4   2b    0.666700 0.333300 0.245000
#=================================