P LATTICE,NONEQUIV.ATOMS 4 11 P21/m MODE OF CALC=RELA unit=bohr 17.846574 10.225119 7.084205 90.000000 90.000000 97.480000 ATOM -1: X=0.65600000 Y=0.71500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.34400000 Y=0.28500000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 2.47 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.56500000 Y=0.23500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.43500000 Y=0.76500000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.27 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=0.16700000 Y=0.55800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.83300000 Y=0.44200000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.27 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 -4: X=0.15700000 Y=0.11000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.84300000 Y=0.89000000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.27 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000