P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 8.624710 10.457744 9.208635 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.65700000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.34300000 -1: X=0.75000000 Y=0.50000000 Z=0.34300000 -1: X=0.25000000 Y=0.50000000 Z=0.65700000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.75000000 Z=0.17000000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.25000000 Z=0.83000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.15100000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.84900000 Nb NPT= 781 R0=.000010000 RMT= 2.47 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000