P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.196292 8.205191 14.133262 90.000000 90.000000 90.000000 ATOM -1: X=0.02300000 Y=0.25000000 Z=0.68700000 MULT= 4 ISPLIT= 8 -1: X=0.97700000 Y=0.75000000 Z=0.31300000 -1: X=0.52300000 Y=0.25000000 Z=0.81300000 -1: X=0.47700000 Y=0.75000000 Z=0.18700000 Sc NPT= 781 R0=.000050000 RMT= 2.43 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.26300000 Y=0.25000000 Z=0.38700000 MULT= 4 ISPLIT= 8 -2: X=0.73700000 Y=0.75000000 Z=0.61300000 -2: X=0.76300000 Y=0.25000000 Z=0.11300000 -2: X=0.23700000 Y=0.75000000 Z=0.88700000 Pt NPT= 781 R0=.000005000 RMT= 2.47 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.15700000 Y=0.25000000 Z=0.06500000 MULT= 4 ISPLIT= 8 -3: X=0.84300000 Y=0.75000000 Z=0.93500000 -3: X=0.65700000 Y=0.25000000 Z=0.43500000 -3: X=0.34300000 Y=0.75000000 Z=0.56500000 Ga NPT= 781 R0=.000050000 RMT= 2.23 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000