B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 24.471953 24.471953 11.669059 90.000000 90.000000 90.000000 ATOM -1: X=0.08000000 Y=0.22800000 Z=0.00000000 MULT= 8 ISPLIT= 8 -1: X=0.92000000 Y=0.77200000 Z=0.00000000 -1: X=0.77200000 Y=0.08000000 Z=0.00000000 -1: X=0.22800000 Y=0.92000000 Z=0.00000000 -1: X=0.92000000 Y=0.22800000 Z=0.50000000 -1: X=0.08000000 Y=0.77200000 Z=0.50000000 -1: X=0.77200000 Y=0.92000000 Z=0.50000000 -1: X=0.22800000 Y=0.08000000 Z=0.50000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16400000 Y=0.66400000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.83600000 Y=0.33600000 Z=0.00000000 -2: X=0.33600000 Y=0.16400000 Z=0.00000000 -2: X=0.66400000 Y=0.83600000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000