P LATTICE,NONEQUIV.ATOMS 2 136 P42/mnm MODE OF CALC=RELA unit=bohr 8.699921 8.699921 5.807884 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 1.81 Z: 12.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.30430000 Y=0.30430000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.69570000 Y=0.69570000 Z=0.00000000 -2: X=0.19570000 Y=0.80430000 Z=0.50000000 -2: X=0.80430000 Y=0.19570000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.91 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000