#Exercise 1.6.4.1A (CaWO4: origin 1)
# Space Group ITA number
88
# Lattice parameters
5.243 5.243 11.376 90 90 90
# Number of independent atoms in the asymmetric unit
3
# [atom type] [number] [WP] [x] [y] [z]
W 1 4a   0 0 0
Ca 1 4b   0 0 0.5
O  1 16f  0.2413 0.1511 0.0861

#Exercise 1.6.4.1A(CaWO4: origin 2)
# Space Group ITA number
88
# Lattice parameters
5.243 5.243 11.376 90 90 90
# Number of independent atoms in the asymmetric unit
3
# [atom type] [number] [WP] [x] [y] [z]
W 1 4a   0 0.25 0.125
Ca 1 4b   0 0.25 0.625 
O  1 16f  0.1504 0.0085 0.2111
==================================================
#Exercise 1.6.4.1B (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 1.6.4.1B(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 1.6.4.2a(CsCl)
# Space Group ITA number
221
# Lattice parameters
4.12599 4.12599 4.12599 90.0 90.0 90.0
# Number of independent atoms in the asymmetric unit
2
# [atom type] [number] [WP] [x] [y] [z]
Cl    1   1a    0.000000 0.000000 0.000000              
Cs    1   1b    0.500000 0.500000 0.500000

#===================================
#Exercise 1.6.4.2b (P(C_6C_5)_4[MoNCl_4])
86
4.567 4.567 12.382 90 90 90
3
P   1   2b 0.25  0.75  0
Mo  1  2c 0.25  0.25  0.121 
N   1  2c 0.25  0.25 -0.093 
C   1  8g 0.362 0.760 0.141
C   2  8g 0.437 0.836 0.117
Cl  1  8g 0.4   0.347 0.191
#==============================
#Exercise 1.6.4.3 (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 1.6.4.4 
#(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

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