P LATTICE,NONEQUIV.ATOMS 8 114 P-421c MODE OF CALC=RELA unit=bohr 20.654707 20.654707 16.877144 90.000000 90.000000 90.000000 ATOM -1: X=0.33881000 Y=0.49364000 Z=0.36350000 MULT= 8 ISPLIT= 8 -1: X=0.49364000 Y=0.66119000 Z=0.63650000 -1: X=0.83881000 Y=0.00636000 Z=0.13650000 -1: X=0.66119000 Y=0.50636000 Z=0.36350000 -1: X=0.00636000 Y=0.16119000 Z=0.86350000 -1: X=0.50636000 Y=0.33881000 Z=0.63650000 -1: X=0.16119000 Y=0.99364000 Z=0.13650000 -1: X=0.99364000 Y=0.83881000 Z=0.86350000 Sn NPT= 781 R0=.000010000 RMT= 2.16 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=0.01554000 Y=0.29045000 Z=0.24191000 MULT= 8 ISPLIT= 8 -2: X=0.29045000 Y=0.98446000 Z=0.75809000 -2: X=0.51554000 Y=0.20955000 Z=0.25809000 -2: X=0.98446000 Y=0.70955000 Z=0.24191000 -2: X=0.20955000 Y=0.48446000 Z=0.74191000 -2: X=0.70955000 Y=0.01554000 Z=0.75809000 -2: X=0.48446000 Y=0.79045000 Z=0.25809000 -2: X=0.79045000 Y=0.51554000 Z=0.74191000 Sn NPT= 781 R0=.000010000 RMT= 2.16 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 -3: X=0.29460000 Y=0.29280000 Z=0.00580000 MULT= 8 ISPLIT= 8 -3: X=0.29280000 Y=0.70540000 Z=0.99420000 -3: X=0.79460000 Y=0.20720000 Z=0.49420000 -3: X=0.70540000 Y=0.70720000 Z=0.00580000 -3: X=0.20720000 Y=0.20540000 Z=0.50580000 -3: X=0.70720000 Y=0.29460000 Z=0.99420000 -3: X=0.20540000 Y=0.79280000 Z=0.49420000 -3: X=0.79280000 Y=0.79460000 Z=0.50580000 S NPT= 781 R0=.000100000 RMT= 1.33 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01680000 Y=0.12590000 Z=0.11280000 MULT= 8 ISPLIT= 8 -4: X=0.12590000 Y=0.98320000 Z=0.88720000 -4: X=0.51680000 Y=0.37410000 Z=0.38720000 -4: X=0.98320000 Y=0.87410000 Z=0.11280000 -4: X=0.37410000 Y=0.48320000 Z=0.61280000 -4: X=0.87410000 Y=0.01680000 Z=0.88720000 -4: X=0.48320000 Y=0.62590000 Z=0.38720000 -4: X=0.62590000 Y=0.51680000 Z=0.61280000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -5: X=0.18140000 Y=0.34690000 Z=0.05800000 MULT= 8 ISPLIT= 8 -5: X=0.34690000 Y=0.81860000 Z=0.94200000 -5: X=0.68140000 Y=0.15310000 Z=0.44200000 -5: X=0.81860000 Y=0.65310000 Z=0.05800000 -5: X=0.15310000 Y=0.31860000 Z=0.55800000 -5: X=0.65310000 Y=0.18140000 Z=0.94200000 -5: X=0.31860000 Y=0.84690000 Z=0.44200000 -5: X=0.84690000 Y=0.68140000 Z=0.55800000 O NPT= 781 R0=.000100000 RMT= 1.39 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=0.28800000 Y=0.15880000 Z=0.00480000 MULT= 8 ISPLIT= 8 -6: X=0.15880000 Y=0.71200000 Z=0.99520000 -6: X=0.78800000 Y=0.34120000 Z=0.49520000 -6: X=0.71200000 Y=0.84120000 Z=0.00480000 -6: X=0.34120000 Y=0.21200000 Z=0.50480000 -6: X=0.84120000 Y=0.28800000 Z=0.99520000 -6: X=0.21200000 Y=0.65880000 Z=0.49520000 -6: X=0.65880000 Y=0.78800000 Z=0.50480000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -7: X=0.39750000 Y=0.33300000 Z=0.10010000 MULT= 8 ISPLIT= 8 -7: X=0.33300000 Y=0.60250000 Z=0.89990000 -7: X=0.89750000 Y=0.16700000 Z=0.39990000 -7: X=0.60250000 Y=0.66700000 Z=0.10010000 -7: X=0.16700000 Y=0.10250000 Z=0.60010000 -7: X=0.66700000 Y=0.39750000 Z=0.89990000 -7: X=0.10250000 Y=0.83300000 Z=0.39990000 -7: X=0.83300000 Y=0.89750000 Z=0.60010000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -8: X=0.16650000 Y=0.18530000 Z=0.34880000 MULT= 8 ISPLIT= 8 -8: X=0.18530000 Y=0.83350000 Z=0.65120000 -8: X=0.66650000 Y=0.31470000 Z=0.15120000 -8: X=0.83350000 Y=0.81470000 Z=0.34880000 -8: X=0.31470000 Y=0.33350000 Z=0.84880000 -8: X=0.81470000 Y=0.16650000 Z=0.65120000 -8: X=0.33350000 Y=0.68530000 Z=0.15120000 -8: X=0.68530000 Y=0.66650000 Z=0.84880000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000