P LATTICE,NONEQUIV.ATOMS 4 198 P213 MODE OF CALC=RELA unit=bohr 14.983639 14.983639 14.983639 90.000000 90.000000 90.000000 ATOM -1: X=0.13600000 Y=0.19000000 Z=0.50300000 MULT=12 ISPLIT= 8 -1: X=0.36400000 Y=0.81000000 Z=0.00300000 -1: X=0.63600000 Y=0.31000000 Z=0.49700000 -1: X=0.50300000 Y=0.13600000 Z=0.19000000 -1: X=0.86400000 Y=0.69000000 Z=0.99700000 -1: X=0.99700000 Y=0.86400000 Z=0.69000000 -1: X=0.00300000 Y=0.36400000 Z=0.81000000 -1: X=0.49700000 Y=0.63600000 Z=0.31000000 -1: X=0.19000000 Y=0.50300000 Z=0.13600000 -1: X=0.31000000 Y=0.49700000 Z=0.63600000 -1: X=0.69000000 Y=0.99700000 Z=0.86400000 -1: X=0.81000000 Y=0.00300000 Z=0.36400000 Ag NPT= 781 R0=.000010000 RMT= 2.49 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36700000 Y=0.36700000 Z=0.36700000 MULT= 4 ISPLIT= 4 -2: X=0.13300000 Y=0.63300000 Z=0.86700000 -2: X=0.86700000 Y=0.13300000 Z=0.63300000 -2: X=0.63300000 Y=0.86700000 Z=0.13300000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.08900000 Y=0.08900000 Z=0.08900000 MULT= 4 ISPLIT= 4 -3: X=0.41100000 Y=0.91100000 Z=0.58900000 -3: X=0.58900000 Y=0.41100000 Z=0.91100000 -3: X=0.91100000 Y=0.58900000 Z=0.41100000 N NPT= 781 R0=.000100000 RMT= 1.18 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.03200000 Y=0.69000000 Z=0.37300000 MULT=12 ISPLIT= 8 -4: X=0.46800000 Y=0.31000000 Z=0.87300000 -4: X=0.53200000 Y=0.81000000 Z=0.62700000 -4: X=0.37300000 Y=0.03200000 Z=0.69000000 -4: X=0.96800000 Y=0.19000000 Z=0.12700000 -4: X=0.12700000 Y=0.96800000 Z=0.19000000 -4: X=0.87300000 Y=0.46800000 Z=0.31000000 -4: X=0.62700000 Y=0.53200000 Z=0.81000000 -4: X=0.69000000 Y=0.37300000 Z=0.03200000 -4: X=0.81000000 Y=0.62700000 Z=0.53200000 -4: X=0.19000000 Y=0.12700000 Z=0.96800000 -4: X=0.31000000 Y=0.87300000 Z=0.46800000 O NPT= 781 R0=.000100000 RMT= 1.24 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000