P LATTICE,NONEQUIV.ATOMS 6 91 P4122 MODE OF CALC=RELA unit=bohr 13.310475 13.310475 16.755257 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.24120000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.75880000 Y=0.50000000 Z=0.25000000 -1: X=0.50000000 Y=0.75880000 Z=0.50000000 -1: X=0.24120000 Y=0.50000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.11 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.50000000 Y=0.70570000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.29430000 Y=0.50000000 Z=0.25000000 -2: X=0.50000000 Y=0.29430000 Z=0.50000000 -2: X=0.70570000 Y=0.50000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.11 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.29420000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.70580000 Y=0.00000000 Z=0.25000000 -3: X=0.00000000 Y=0.70580000 Z=0.50000000 -3: X=0.29420000 Y=0.00000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.11 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.77800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.22200000 Y=0.00000000 Z=0.25000000 -4: X=0.00000000 Y=0.22200000 Z=0.50000000 -4: X=0.77800000 Y=0.00000000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 1.95 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00690000 Y=0.20100000 Z=0.26600000 MULT= 8 ISPLIT= 8 -5: X=0.79900000 Y=0.00690000 Z=0.51600000 -5: X=0.00690000 Y=0.79900000 Z=0.23400000 -5: X=0.99310000 Y=0.79900000 Z=0.76600000 -5: X=0.20100000 Y=0.00690000 Z=0.48400000 -5: X=0.20100000 Y=0.99310000 Z=0.01600000 -5: X=0.99310000 Y=0.20100000 Z=0.73400000 -5: X=0.79900000 Y=0.99310000 Z=0.98400000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.41340000 Y=0.19280000 Z=0.22170000 MULT= 8 ISPLIT= 8 -6: X=0.80720000 Y=0.41340000 Z=0.47170000 -6: X=0.41340000 Y=0.80720000 Z=0.27830000 -6: X=0.58660000 Y=0.80720000 Z=0.72170000 -6: X=0.19280000 Y=0.41340000 Z=0.52830000 -6: X=0.19280000 Y=0.58660000 Z=0.97170000 -6: X=0.58660000 Y=0.19280000 Z=0.77830000 -6: X=0.80720000 Y=0.58660000 Z=0.02830000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000