B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 21.850903 21.850903 10.871594 90.000000 90.000000 90.000000 ATOM -1: X=0.07700000 Y=0.21800000 Z=0.00000000 MULT= 8 ISPLIT= 8 -1: X=0.92300000 Y=0.78200000 Z=0.00000000 -1: X=0.78200000 Y=0.07700000 Z=0.00000000 -1: X=0.21800000 Y=0.92300000 Z=0.00000000 -1: X=0.92300000 Y=0.21800000 Z=0.50000000 -1: X=0.07700000 Y=0.78200000 Z=0.50000000 -1: X=0.78200000 Y=0.92300000 Z=0.50000000 -1: X=0.21800000 Y=0.07700000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16000000 Y=0.66000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.84000000 Y=0.34000000 Z=0.00000000 -3: X=0.34000000 Y=0.16000000 Z=0.00000000 -3: X=0.66000000 Y=0.84000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 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 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000