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        CRYSTAL STRUCTURE TOOLS
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#Example SETSTRU (CaPbO3)
#Ca1 O3 Pb1 :: PBNM :: CC=87825
62
5.67102 5.88752 8.14954 90. 90. 90.
4
Ca 1 4c 0.9860 0.0563 0.25
Pb 1 4b 0.5 0 0
O 1 4c 0.1200 0.4452 0.25
O 2 8d 0.6907 0.3051 0.0613


#Exercise 3.1 (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 3.1 (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


#Example TRANSTRU Lead vanadate - Pb3(VO4)2
166
5.6748 5.6748 20.3784 90 90 120
5
Pb	1	3a	0.000000	0.000000	0.000000
Pb	2	6c	0.000000	0.000000	0.207100
PV	3	6c	0.000000	0.000000	0.388400
O	4	6c	0.000000	0.000000	0.324000
O	5	18i	0.842400	0.157600	0.430100


#Example EQUIVSTRU (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 3.2 (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 3.3 (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 3.4
#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