P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 13.698814 13.698814 7.916063 90.000000 90.000000 90.000000 ATOM -1: X=0.17774000 Y=0.67774000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.82226000 Y=0.32226000 Z=0.50000000 -1: X=0.32226000 Y=0.17774000 Z=0.50000000 -1: X=0.67774000 Y=0.82226000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.62193000 Y=0.12193000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.37807000 Y=0.87807000 Z=0.00000000 -3: X=0.87807000 Y=0.62193000 Z=0.00000000 -3: X=0.12193000 Y=0.37807000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.35 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000