P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.929506 8.314795 14.409162 90.000000 90.000000 90.000000 ATOM -1: X=0.01200000 Y=0.25000000 Z=0.69800000 MULT= 4 ISPLIT= 8 -1: X=0.98800000 Y=0.75000000 Z=0.30200000 -1: X=0.51200000 Y=0.25000000 Z=0.80200000 -1: X=0.48800000 Y=0.75000000 Z=0.19800000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.27500000 Y=0.25000000 Z=0.40000000 MULT= 4 ISPLIT= 8 -2: X=0.72500000 Y=0.75000000 Z=0.60000000 -2: X=0.77500000 Y=0.25000000 Z=0.10000000 -2: X=0.22500000 Y=0.75000000 Z=0.90000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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=0.17200000 Y=0.25000000 Z=0.07400000 MULT= 4 ISPLIT= 8 -3: X=0.82800000 Y=0.75000000 Z=0.92600000 -3: X=0.67200000 Y=0.25000000 Z=0.42600000 -3: X=0.32800000 Y=0.75000000 Z=0.57400000 Ga NPT= 781 R0=.000050000 RMT= 2.31 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000