P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 16.610693 10.487980 20.371248 90.000000 90.000000 90.000000 ATOM -1: X=0.02500000 Y=0.25000000 Z=0.67500000 MULT= 4 ISPLIT= 8 -1: X=0.97500000 Y=0.75000000 Z=0.32500000 -1: X=0.52500000 Y=0.25000000 Z=0.82500000 -1: X=0.47500000 Y=0.75000000 Z=0.17500000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15000000 Y=0.25000000 Z=0.07400000 MULT= 4 ISPLIT= 8 -2: X=0.85000000 Y=0.75000000 Z=0.92600000 -2: X=0.65000000 Y=0.25000000 Z=0.42600000 -2: X=0.35000000 Y=0.75000000 Z=0.57400000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25600000 Y=0.25000000 Z=0.38800000 MULT= 4 ISPLIT= 8 -3: X=0.74400000 Y=0.75000000 Z=0.61200000 -3: X=0.75600000 Y=0.25000000 Z=0.11200000 -3: X=0.24400000 Y=0.75000000 Z=0.88800000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000