CXZ LATTICE,NONEQUIV.ATOMS 6 12 B2/m MODE OF CALC=RELA unit=bohr 24.876544 14.323557 8.371298 90.000000 90.000000 56.739000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 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 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 In NPT= 781 R0=.000010000 RMT= 2.45 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.35250000 Y=0.34440000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.64750000 Y=0.65560000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.45 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.87330000 Y=0.74350000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.12670000 Y=0.25650000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.45 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.75740000 Y=0.23570000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.24260000 Y=0.76430000 Z=0.00000000 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 ATOM -6: X=0.60920000 Y=0.05390000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.39080000 Y=0.94610000 Z=0.00000000 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