/usr/share/xcrysden/examples/WIEN_struct_files/mos2.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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 | MoS2
H LATTICE,NONEQUIV. ATOMS 2
MODE OF CALC=RELA
5.970000 5.970000 23.230000 0.000000 90.000000120.000000
ATOM= -1: X= .33333330 Y= .66666660 Z= .25000000
MULT= 2 ISPLIT= 4
-1: X= .66666660 Y= .33333330 Z= .75000000
Mo NPT= 381 R0=0.00010000 RMT= 2.2000 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
ATOM= -2: X= .33333330 Y= .66666660 Z= .62100000
MULT= 4 ISPLIT= 1
-2: X= .33333330 Y= .66666660 Z= .87900000
-2: X= .66666660 Y= .33333330 Z= .37900000
-2: X= .66666660 Y= .33333330 Z= .12100000
S NPT= 381 R0=0.00010000 RMT= 2.2000 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
1 0 0 .0000000
0 1 0 .0000000
0 0 1 .0000000
1
-1 0 0 .0000000
0-1 0 .0000000
0 0 1 .5000000
2
1 0 0 .0000000
0 1 0 .0000000
0 0-1 .5000000
3
-1 0 0 .0000000
0-1 0 .0000000
0 0-1 .0000000
4
0-1 0 .0000000
1-1 0 .0000000
0 0 1 .0000000
5
0 1 0 .0000000
-1 1 0 .0000000
0 0 1 .5000000
6
0-1 0 .0000000
1-1 0 .0000000
0 0-1 .5000000
7
0 1 0 .0000000
-1 1 0 .0000000
0 0-1 .0000000
8
-1 1 0 .0000000
-1 0 0 .0000000
0 0 1 .0000000
9
1-1 0 .0000000
1 0 0 .0000000
0 0 1 .5000000
10
-1 1 0 .0000000
-1 0 0 .0000000
0 0-1 .5000000
11
1-1 0 .0000000
1 0 0 .0000000
0 0-1 .0000000
12
0 1 0 .0000000
1 0 0 .0000000
0 0 1 .5000000
13
0-1 0 .0000000
-1 0 0 .0000000
0 0 1 .0000000
14
0 1 0 .0000000
1 0 0 .0000000
0 0-1 .0000000
15
0-1 0 .0000000
-1 0 0 .0000000
0 0-1 .5000000
16
-1 0 0 .0000000
-1 1 0 .0000000
0 0 1 .5000000
17
1 0 0 .0000000
1-1 0 .0000000
0 0 1 .0000000
18
-1 0 0 .0000000
-1 1 0 .0000000
0 0-1 .0000000
19
1 0 0 .0000000
1-1 0 .0000000
0 0-1 .5000000
20
1-1 0 .0000000
0-1 0 .0000000
0 0 1 .5000000
21
-1 1 0 .0000000
0 1 0 .0000000
0 0 1 .0000000
22
1-1 0 .0000000
0-1 0 .0000000
0 0-1 .0000000
23
-1 1 0 .0000000
0 1 0 .0000000
0 0-1 .5000000
24
|