P LATTICE,NONEQUIV.ATOMS 4 53 Pmna MODE OF CALC=RELA unit=bohr 28.223060 8.671953 15.597800 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.39700000 Z=0.24000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.60300000 Z=0.76000000 -1: X=0.50000000 Y=0.39700000 Z=0.26000000 -1: X=0.50000000 Y=0.60300000 Z=0.74000000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.11855000 Y=0.37100000 Z=0.62510000 MULT= 8 ISPLIT= 8 -2: X=0.88145000 Y=0.62900000 Z=0.37490000 -2: X=0.61855000 Y=0.37100000 Z=0.87490000 -2: X=0.38145000 Y=0.62900000 Z=0.12510000 -2: X=0.88145000 Y=0.37100000 Z=0.62510000 -2: X=0.11855000 Y=0.62900000 Z=0.37490000 -2: X=0.38145000 Y=0.37100000 Z=0.87490000 -2: X=0.61855000 Y=0.62900000 Z=0.12510000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16269000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.83731000 Y=0.00000000 Z=0.00000000 -3: X=0.66269000 Y=0.00000000 Z=0.50000000 -3: X=0.33731000 Y=0.00000000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.29800000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.70200000 Z=0.75000000 -4: X=0.75000000 Y=0.29800000 Z=0.25000000 -4: X=0.25000000 Y=0.70200000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000