P LATTICE,NONEQUIV.ATOMS 2 136 P42/mnm MODE OF CALC=RELA unit=bohr 8.976199 8.976199 5.177850 90.000000 90.000000 90.000000 ATOM -1: X=0.16400000 Y=0.16400000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.83600000 Y=0.83600000 Z=0.00000000 -1: X=0.33600000 Y=0.66400000 Z=0.50000000 -1: X=0.66400000 Y=0.33600000 Z=0.50000000 Be NPT= 781 R0=.000100000 RMT= 1.46 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.19000000 Y=0.81000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.81000000 Y=0.19000000 Z=0.00000000 -2: X=0.69000000 Y=0.69000000 Z=0.50000000 -2: X=0.31000000 Y=0.31000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000