/usr/share/xcrysden/examples/WIEN_struct_files/cr2o3.struct is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 | Cr2O3 (a=5.35, alpha=55,1) AF
R LATTICE,NONEQUIV. ATOMS 3
MODE OF CALC=RELA
9.354150 9.354150 25.643600 90.000000 90.000000 90.000000
Atom -1: X=0.14500000 Y=0.14500000 Z=0.14500000
MULT= 2 ISPLIT= 8
Atom -1: X=0.64500000 Y=0.64500000 Z=0.64500000
Cr1 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 24.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -2: X=0.35500000 Y=0.35500000 Z=0.35500000
MULT= 2 ISPLIT= 8
Atom -2: X=0.85500000 Y=0.85500000 Z=0.85500000
Cr2 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 24.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -3: X=0.55000000 Y=0.95000000 Z=0.25000000
MULT= 6 ISPLIT= 8
Atom -3: X=0.25000000 Y=0.55000000 Z=0.95000000
Atom -3: X=0.95000000 Y=0.25000000 Z=0.55000000
Atom -3: X=0.45000000 Y=0.05000000 Z=0.75000000
Atom -3: X=0.75000000 Y=0.45000000 Z=0.05000000
Atom -3: X=0.05000000 Y=0.75000000 Z=0.45000000
O 2 NPT= 781 R0=0.00050000 RMT= 1.7000 Z: 8.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
6 SYMMETRY OPERATIONS:
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
1
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
2
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
3
0 1 0 0.5000000
1 0 0 0.5000000
0 0 1 0.5000000
4
1 0 0 0.5000000
0 0 1 0.5000000
0 1 0 0.5000000
5
0 0 1 0.5000000
0 1 0 0.5000000
1 0 0 0.5000000
6
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