B LATTICE,NONEQUIV.ATOMS 4 141 I41/amd MODE OF CALC=RELA unit=bohr 9.902165 9.902165 57.957901 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.12490000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.87510000 -1: X=0.00000000 Y=0.75000000 Z=0.37490000 -1: X=0.50000000 Y=0.75000000 Z=0.12510000 Sr NPT= 781 R0=.000010000 RMT= 2.43 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.29280000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.70720000 -2: X=0.00000000 Y=0.75000000 Z=0.54280000 -2: X=0.50000000 Y=0.75000000 Z=0.95720000 Sr NPT= 781 R0=.000010000 RMT= 2.43 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.78320000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.21680000 -3: X=0.00000000 Y=0.75000000 Z=0.03320000 -3: X=0.50000000 Y=0.75000000 Z=0.46680000 In NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.75000000 Z=0.62500000 N NPT= 781 R0=.000100000 RMT= 2.31 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000