P LATTICE,NONEQUIV.ATOMS 4 129 P4/nmm MODE OF CALC=RELA unit=bohr 6.366487 6.366487 13.322569 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.33100000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.66900000 B NPT= 781 R0=.000100000 RMT= 1.82 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.01900000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.98100000 Be NPT= 781 R0=.000100000 RMT= 1.82 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.19600000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.75000000 Z=0.80400000 -3: X=0.25000000 Y=0.75000000 Z=0.19600000 -3: X=0.75000000 Y=0.25000000 Z=0.80400000 Be NPT= 781 R0=.000100000 RMT= 1.82 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -4: X=0.25000000 Y=0.75000000 Z=0.50000000 Be NPT= 781 R0=.000100000 RMT= 1.82 Z: 4.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000