P LATTICE,NONEQUIV.ATOMS 2 136 P42/mnm MODE OF CALC=RELA unit=bohr 7.434561 7.434561 9.488315 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= 2.14 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=0.39080000 Y=0.39080000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.60920000 Y=0.60920000 Z=0.00000000 -2: X=0.10920000 Y=0.89080000 Z=0.50000000 -2: X=0.89080000 Y=0.10920000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.14 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000