CXZ LATTICE,NONEQUIV.ATOMS 5 12 B2/m MODE OF CALC=RELA unit=bohr 13.101471 32.350222 7.562684 90.000000 90.000000 82.250000 ATOM -1: X=0.63500000 Y=0.04000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.36500000 Y=0.96000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.31 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=0.53700000 Y=0.34900000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.46300000 Y=0.65100000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.31 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=0.95200000 Y=0.12600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.04800000 Y=0.87400000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.37 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=0.77900000 Y=0.72200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.22100000 Y=0.27800000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.37 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 -5: X=0.85200000 Y=0.43600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.14800000 Y=0.56400000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.37 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000