P LATTICE,NONEQUIV.ATOMS 5 198 P213 MODE OF CALC=RELA unit=bohr 15.782993 15.782993 15.782993 90.000000 90.000000 90.000000 ATOM -1: X=0.26456000 Y=0.26456000 Z=0.26456000 MULT= 4 ISPLIT= 4 -1: X=0.23544000 Y=0.73544000 Z=0.76456000 -1: X=0.76456000 Y=0.23544000 Z=0.73544000 -1: X=0.73544000 Y=0.76456000 Z=0.23544000 Sb NPT= 781 R0=.000010000 RMT= 1.94 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.53900000 Y=0.53900000 Z=0.53900000 MULT= 4 ISPLIT= 4 -2: X=0.96100000 Y=0.46100000 Z=0.03900000 -2: X=0.03900000 Y=0.96100000 Z=0.46100000 -2: X=0.46100000 Y=0.03900000 Z=0.96100000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.03390000 Y=0.03390000 Z=0.03390000 MULT= 4 ISPLIT= 4 -3: X=0.46610000 Y=0.96610000 Z=0.53390000 -3: X=0.53390000 Y=0.46610000 Z=0.96610000 -3: X=0.96610000 Y=0.53390000 Z=0.46610000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.77565000 Y=0.77565000 Z=0.77565000 MULT= 4 ISPLIT= 4 -4: X=0.72435000 Y=0.22435000 Z=0.27565000 -4: X=0.27565000 Y=0.72435000 Z=0.22435000 -4: X=0.22435000 Y=0.27565000 Z=0.72435000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.03920000 Y=0.25510000 Z=0.31090000 MULT=12 ISPLIT= 8 -5: X=0.46080000 Y=0.74490000 Z=0.81090000 -5: X=0.53920000 Y=0.24490000 Z=0.68910000 -5: X=0.31090000 Y=0.03920000 Z=0.25510000 -5: X=0.96080000 Y=0.75510000 Z=0.18910000 -5: X=0.18910000 Y=0.96080000 Z=0.75510000 -5: X=0.81090000 Y=0.46080000 Z=0.74490000 -5: X=0.68910000 Y=0.53920000 Z=0.24490000 -5: X=0.25510000 Y=0.31090000 Z=0.03920000 -5: X=0.24490000 Y=0.68910000 Z=0.53920000 -5: X=0.75510000 Y=0.18910000 Z=0.96080000 -5: X=0.74490000 Y=0.81090000 Z=0.46080000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000