#============================================
#          Example Scheelite CaWO4
#============================================

# (a) Origin choice 1
# ICSD: 15869
88
5.243  5.243  11.376  90  90  90
3
Ca 1   4b    0.0000  0.0000  0.5000
W  1   4a    0.0000  0.0000  0.0000
O  1   16f   0.2413  0.1511  0.0861

# (b) Origin choice 2
# ICSD: 15586
88
5.243  5.243  11.376  90  90  90
3
Ca 1   4b     0.0000  0.2500  0.6250
W  1   4a     0.0000  0.2500  0.1250
O  1   16f    0.1504  0.0085  0.2111



#============================================
#            Example Similarity
#============================================

#ICSD: 59413
148
7.348 7.348 7.274 90. 90. 120.
3
K   1   3b    0.333333   0.666670   0.166670
As  1   3a    0.000000   0.000000   0.000000
F   1  18f    0.129200   0.216500   0.138100

#ICSD: 33788
148
7.4279 7.4279 7.418 90. 90. 120.
3
Ba  1    3a    0.000000   0.000000   0.000000
Sn  1    3b    0.000000   0.000000   0.500000
F   1   18f    0.258600   0.826200   0.004700



#============================================
#             Example Pb3(PO4)2
#============================================

15
13.800 5.691 9.420 90.0 102.3 90.0
7
Pb    1   4e    0.0000  0.2910  0.2500
Pb    2   8f    0.3170  0.3090  0.3520
P     1   8f    0.5990  0.2410  0.4470
O     1   8f    0.6430  0.0300  0.3920
O     2   8f    0.6340  0.4640  0.3740
O     3   8f    0.6420  0.2800  0.6120
O     4   8f    0.4910  0.2220  0.4200 

15
13.967 5.560 40.778 90.0 166.713 90.0
7
Pb  1   4e  0.0000   0.0000   0.7500
Pb  2   8f  0.0000   0.0000   0.8563
P   1   8f  0.0000   0.0000   0.9511
O   1   8f  0.0000   0.0000   0.9145
O   2   8f  0.2715   0.7285   0.8885
O   3   8f  0.9570   0.5000   0.1170
O   4   8f  0.7285   0.2715   0.6115 



#============================================
#  Example structures different composition
#============================================

# Structure 1 (Belokoneva et al., 2003)
34
11.524 11.431 6.5399 90. 90. 90.
18
Pb	1	4c	0.260700	0.042500	0.000000
Pb	2	4c	0.028000	0.233700	0.663000
Br	1	2a	0.000000	0.000000	0.893000
Br	2	2b	0.000000	0.500000	0.626000
O	1	4c	0.247000	0.317000	0.590000
O	2	4c	0.209000	0.426000	0.179000
O	3	4c	0.276000	0.226000	0.253000
O	4	4c	0.078000	0.268000	0.241000
O	5	4c	0.286000	0.455000	0.853000
O	6	4c	0.388000	0.266000	0.842000
O	7	4c	0.184000	0.272000	0.939000
O	8	4c	0.418000	0.213000	0.500000
O	9	4c	0.238000	0.116000	0.570000
B	1	4c	0.275000	0.325000	0.800000
B	2	4c	0.187000	0.298000	0.160000

# Structure 2 (Egorova et al., 2008)
34
11.3810 11.3840 6.56335 90. 90. 90.
18
Pb	1	4c	0.039700	0.252300	0.000100
Pb	2	4c	0.240500	0.021900	0.332600
Cl	1	2a	0.000000	0.000000	0.121800
Cl	2	2b	0.500000	0.000000	0.381300
O	1	4c	0.318400	0.238700	0.418600
O	2	4c	0.427100	0.212600	0.826900
O	3	4c	0.225600	0.271700	0.753700
O	4	4c	0.274800	0.072000	0.752600
O	5	4c	0.448100	0.286300	0.160800
O	6	4c	0.260500	0.380800	0.162500
O	7	4c	0.273900	0.180300	0.069800
O	8	4c	0.210400	0.419200	0.506500
O	9	4c	0.115700	0.232100	0.438700
B	1	4c	0.322100	0.271200	0.203400
B	2	4c	0.301500	0.181600	0.854700
B	3	4c	0.217300	0.288900	0.534400
B	4	4c	0.230700	0.458800	0.308800
B	5	4c	0.498800	0.258300	0.976800



#============================================
#         Example chiral structures
#============================================

#ICSD: 158620 
152
4.5191 4.5191 10.471 90. 90. 120.
4
Al  1  3a   0.441200   0.000000   0.333333
P   1  3b   0.437300   0.000000   0.833300
O   1  6c   0.398200   0.332600   0.385500
O   2  6c   0.389200   0.297900   0.868700

#ICSD: 50100
154
4.9438 4.9438 10.9498 90. 90. 120.
4
Al  1   3a   0.466460   0.000000   0.666667
P   1   3b   0.466900   0.000000   0.166700
O   1   6c   0.416400   0.291900   0.602540
O   2   6c   0.415500   0.257400   0.116180