P LATTICE,NONEQUIV.ATOMS 5 198 P213 MODE OF CALC=RELA unit=bohr 19.387078 19.387078 19.387078 90.000000 90.000000 90.000000 ATOM -1: X=0.05796000 Y=0.05796000 Z=0.05796000 MULT= 4 ISPLIT= 4 -1: X=0.44204000 Y=0.94204000 Z=0.55796000 -1: X=0.55796000 Y=0.44204000 Z=0.94204000 -1: X=0.94204000 Y=0.55796000 Z=0.44204000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.55945000 Y=0.55945000 Z=0.55945000 MULT= 4 ISPLIT= 4 -2: X=0.94055000 Y=0.44055000 Z=0.05945000 -2: X=0.05945000 Y=0.94055000 Z=0.44055000 -2: X=0.44055000 Y=0.05945000 Z=0.94055000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.81972000 Y=0.81972000 Z=0.81972000 MULT= 4 ISPLIT= 4 -3: X=0.68028000 Y=0.18028000 Z=0.31972000 -3: X=0.31972000 Y=0.68028000 Z=0.18028000 -3: X=0.18028000 Y=0.31972000 Z=0.68028000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.27654000 Y=0.27654000 Z=0.27654000 MULT= 4 ISPLIT= 4 -4: X=0.22346000 Y=0.72346000 Z=0.77654000 -4: X=0.77654000 Y=0.22346000 Z=0.72346000 -4: X=0.72346000 Y=0.77654000 Z=0.22346000 Sb NPT= 781 R0=.000010000 RMT= 2.50 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 -5: X=0.05050000 Y=0.25870000 Z=0.34130000 MULT=12 ISPLIT= 8 -5: X=0.44950000 Y=0.74130000 Z=0.84130000 -5: X=0.55050000 Y=0.24130000 Z=0.65870000 -5: X=0.34130000 Y=0.05050000 Z=0.25870000 -5: X=0.94950000 Y=0.75870000 Z=0.15870000 -5: X=0.15870000 Y=0.94950000 Z=0.75870000 -5: X=0.84130000 Y=0.44950000 Z=0.74130000 -5: X=0.65870000 Y=0.55050000 Z=0.24130000 -5: X=0.25870000 Y=0.34130000 Z=0.05050000 -5: X=0.24130000 Y=0.65870000 Z=0.55050000 -5: X=0.75870000 Y=0.15870000 Z=0.94950000 -5: X=0.74130000 Y=0.84130000 Z=0.44950000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000