P LATTICE,NONEQUIV.ATOMS 3 130 P4/ncc MODE OF CALC=RELA unit=bohr 9.993817 9.993817 14.858161 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.28320000 MULT= 4 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.71680000 -1: X=0.25000000 Y=0.25000000 Z=0.78320000 -1: X=0.75000000 Y=0.75000000 Z=0.21680000 W NPT= 781 R0=.000005000 RMT= 1.74 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.00300000 MULT= 4 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.99700000 -2: X=0.25000000 Y=0.25000000 Z=0.50300000 -2: X=0.75000000 Y=0.75000000 Z=0.49700000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.47510000 Y=0.52490000 Z=0.25000000 MULT= 8 ISPLIT= 8 -3: X=0.52490000 Y=0.47510000 Z=0.75000000 -3: X=0.97510000 Y=0.47510000 Z=0.25000000 -3: X=0.02490000 Y=0.52490000 Z=0.75000000 -3: X=0.02490000 Y=0.97510000 Z=0.25000000 -3: X=0.97510000 Y=0.02490000 Z=0.75000000 -3: X=0.52490000 Y=0.02490000 Z=0.25000000 -3: X=0.47510000 Y=0.97510000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000