P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.186277 7.426624 14.185229 90.000000 90.000000 90.000000 ATOM -1: X=0.02750000 Y=0.25000000 Z=0.67219000 MULT= 4 ISPLIT= 8 -1: X=0.97250000 Y=0.75000000 Z=0.32781000 -1: X=0.52750000 Y=0.25000000 Z=0.82781000 -1: X=0.47250000 Y=0.75000000 Z=0.17219000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15294000 Y=0.25000000 Z=0.06381000 MULT= 4 ISPLIT= 8 -2: X=0.84706000 Y=0.75000000 Z=0.93619000 -2: X=0.65294000 Y=0.25000000 Z=0.43619000 -2: X=0.34706000 Y=0.75000000 Z=0.56381000 Pt NPT= 781 R0=.000005000 RMT= 2.41 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=0.26230000 Y=0.25000000 Z=0.37590000 MULT= 4 ISPLIT= 8 -3: X=0.73770000 Y=0.75000000 Z=0.62410000 -3: X=0.76230000 Y=0.25000000 Z=0.12410000 -3: X=0.23770000 Y=0.75000000 Z=0.87590000 Ge NPT= 781 R0=.000050000 RMT= 2.18 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000