P LATTICE,NONEQUIV.ATOMS 5 198 P213 MODE OF CALC=RELA unit=bohr 17.050432 17.050432 17.050432 90.000000 90.000000 90.000000 ATOM -1: X=0.28605000 Y=0.28605000 Z=0.28605000 MULT= 4 ISPLIT= 4 -1: X=0.21395000 Y=0.71395000 Z=0.78605000 -1: X=0.78605000 Y=0.21395000 Z=0.71395000 -1: X=0.71395000 Y=0.78605000 Z=0.21395000 Sb NPT= 781 R0=.000010000 RMT= 2.48 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=0.01348000 Y=0.24875000 Z=0.36312000 MULT=12 ISPLIT= 8 -2: X=0.48652000 Y=0.75125000 Z=0.86312000 -2: X=0.51348000 Y=0.25125000 Z=0.63688000 -2: X=0.36312000 Y=0.01348000 Z=0.24875000 -2: X=0.98652000 Y=0.74875000 Z=0.13688000 -2: X=0.13688000 Y=0.98652000 Z=0.74875000 -2: X=0.86312000 Y=0.48652000 Z=0.75125000 -2: X=0.63688000 Y=0.51348000 Z=0.25125000 -2: X=0.24875000 Y=0.36312000 Z=0.01348000 -2: X=0.25125000 Y=0.63688000 Z=0.51348000 -2: X=0.74875000 Y=0.13688000 Z=0.98652000 -2: X=0.75125000 Y=0.86312000 Z=0.48652000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83150000 Y=0.83150000 Z=0.83150000 MULT= 4 ISPLIT= 4 -3: X=0.66850000 Y=0.16850000 Z=0.33150000 -3: X=0.33150000 Y=0.66850000 Z=0.16850000 -3: X=0.16850000 Y=0.33150000 Z=0.66850000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.57180000 Y=0.57180000 Z=0.57180000 MULT= 4 ISPLIT= 4 -4: X=0.92820000 Y=0.42820000 Z=0.07180000 -4: X=0.07180000 Y=0.92820000 Z=0.42820000 -4: X=0.42820000 Y=0.07180000 Z=0.92820000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.06280000 Y=0.06280000 Z=0.06280000 MULT= 4 ISPLIT= 4 -5: X=0.43720000 Y=0.93720000 Z=0.56280000 -5: X=0.56280000 Y=0.43720000 Z=0.93720000 -5: X=0.93720000 Y=0.56280000 Z=0.43720000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503