P LATTICE,NONEQUIV.ATOMS 4 127 P4/mbm MODE OF CALC=RELA unit=bohr 10.336802 10.336802 14.909939 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.23700000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.76300000 -1: X=0.50000000 Y=0.00000000 Z=0.23700000 -1: X=0.50000000 Y=0.00000000 Z=0.76300000 Ga NPT= 781 R0=.000050000 RMT= 2.23 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24100000 Y=0.74100000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.75900000 Y=0.25900000 Z=0.50000000 -2: X=0.25900000 Y=0.24100000 Z=0.50000000 -2: X=0.74100000 Y=0.75900000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.46 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 -3: X=0.00000000 Y=0.00000000 Z=0.24900000 MULT= 4 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75100000 -3: X=0.50000000 Y=0.50000000 Z=0.24900000 -3: X=0.50000000 Y=0.50000000 Z=0.75100000 Pt NPT= 781 R0=.000005000 RMT= 2.46 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 -4: X=0.71400000 Y=0.21400000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.28600000 Y=0.78600000 Z=0.00000000 -4: X=0.78600000 Y=0.71400000 Z=0.00000000 -4: X=0.21400000 Y=0.28600000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.46 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000