P LATTICE,NONEQUIV.ATOMS 2 195 P23 MODE OF CALC=RELA unit=bohr 11.565124 11.565124 11.565124 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Sn NPT= 781 R0=.000010000 RMT= 2.49 Z: 50.00000 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=0.25000000 MULT= 4 ISPLIT= 4 -2: X=0.75000000 Y=0.75000000 Z=0.25000000 -2: X=0.25000000 Y=0.75000000 Z=0.75000000 -2: X=0.75000000 Y=0.25000000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.49 Z: 53.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503