B LATTICE,NONEQUIV.ATOMS 3 140 I4/mcm MODE OF CALC=RELA unit=bohr 11.049229 11.049229 21.832006 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.47 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 1.86 Z: 47.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16260000 Y=0.66260000 Z=0.11420000 MULT= 8 ISPLIT= 8 -3: X=0.83740000 Y=0.33740000 Z=0.88580000 -3: X=0.33740000 Y=0.16260000 Z=0.11420000 -3: X=0.66260000 Y=0.83740000 Z=0.88580000 -3: X=0.83740000 Y=0.33740000 Z=0.11420000 -3: X=0.16260000 Y=0.66260000 Z=0.88580000 -3: X=0.66260000 Y=0.83740000 Z=0.11420000 -3: X=0.33740000 Y=0.16260000 Z=0.88580000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000