P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 14.852303 14.852303 7.511283 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.62800000 Y=0.12800000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.37200000 Y=0.87200000 Z=0.00000000 -2: X=0.87200000 Y=0.62800000 Z=0.00000000 -2: X=0.12800000 Y=0.37200000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17500000 Y=0.67500000 Z=0.50000000 MULT= 4 ISPLIT=15 -3: X=0.82500000 Y=0.32500000 Z=0.50000000 -3: X=0.32500000 Y=0.17500000 Z=0.50000000 -3: X=0.67500000 Y=0.82500000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000