P LATTICE,NONEQUIV.ATOMS 2 92 P41212 MODE OF CALC=RELA unit=bohr 9.086181 9.086181 14.384595 90.000000 90.000000 90.000000 ATOM -1: X=0.02680000 Y=0.02680000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.47320000 Y=0.52680000 Z=0.25000000 -1: X=0.52680000 Y=0.47320000 Z=0.75000000 -1: X=0.97320000 Y=0.97320000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.90 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.13860000 Y=0.25760000 Z=0.18620000 MULT= 8 ISPLIT= 8 -2: X=0.24240000 Y=0.63860000 Z=0.43620000 -2: X=0.63860000 Y=0.24240000 Z=0.56380000 -2: X=0.86140000 Y=0.74240000 Z=0.68620000 -2: X=0.25760000 Y=0.13860000 Z=0.81380000 -2: X=0.75760000 Y=0.36140000 Z=0.93620000 -2: X=0.36140000 Y=0.75760000 Z=0.06380000 -2: X=0.74240000 Y=0.86140000 Z=0.31380000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000