B LATTICE,NONEQUIV.ATOMS 3 72 Ibam MODE OF CALC=RELA unit=bohr 12.181175 20.671714 10.051453 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.49 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.13000000 Y=0.39200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.87000000 Y=0.60800000 Z=0.00000000 -2: X=0.87000000 Y=0.39200000 Z=0.50000000 -2: X=0.13000000 Y=0.60800000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.49 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23700000 Y=0.15800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.76300000 Y=0.84200000 Z=0.00000000 -3: X=0.76300000 Y=0.15800000 Z=0.50000000 -3: X=0.23700000 Y=0.84200000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.37 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000