P LATTICE,NONEQUIV.ATOMS 5 92 P41212 MODE OF CALC=RELA unit=bohr 13.677838 13.677838 24.857458 90.000000 90.000000 90.000000 ATOM -1: X=0.33000000 Y=0.33000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.17000000 Y=0.83000000 Z=0.25000000 -1: X=0.83000000 Y=0.17000000 Z=0.75000000 -1: X=0.67000000 Y=0.67000000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.48 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.49800000 Y=0.15700000 Z=0.22000000 MULT= 8 ISPLIT= 8 -2: X=0.34300000 Y=0.99800000 Z=0.47000000 -2: X=0.99800000 Y=0.34300000 Z=0.53000000 -2: X=0.50200000 Y=0.84300000 Z=0.72000000 -2: X=0.15700000 Y=0.49800000 Z=0.78000000 -2: X=0.65700000 Y=0.00200000 Z=0.97000000 -2: X=0.00200000 Y=0.65700000 Z=0.03000000 -2: X=0.84300000 Y=0.50200000 Z=0.28000000 Zr NPT= 781 R0=.000010000 RMT= 2.48 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00100000 Y=0.15500000 Z=0.12800000 MULT= 8 ISPLIT= 8 -3: X=0.34500000 Y=0.50100000 Z=0.37800000 -3: X=0.50100000 Y=0.34500000 Z=0.62200000 -3: X=0.99900000 Y=0.84500000 Z=0.62800000 -3: X=0.15500000 Y=0.00100000 Z=0.87200000 -3: X=0.65500000 Y=0.49900000 Z=0.87800000 -3: X=0.49900000 Y=0.65500000 Z=0.12200000 -3: X=0.84500000 Y=0.99900000 Z=0.37200000 Zr NPT= 781 R0=.000010000 RMT= 2.48 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14000000 Y=0.20000000 Z=0.33000000 MULT= 8 ISPLIT= 8 -4: X=0.30000000 Y=0.64000000 Z=0.58000000 -4: X=0.64000000 Y=0.30000000 Z=0.42000000 -4: X=0.86000000 Y=0.80000000 Z=0.83000000 -4: X=0.20000000 Y=0.14000000 Z=0.67000000 -4: X=0.70000000 Y=0.36000000 Z=0.08000000 -4: X=0.36000000 Y=0.70000000 Z=0.92000000 -4: X=0.80000000 Y=0.86000000 Z=0.17000000 Ge NPT= 781 R0=.000050000 RMT= 2.48 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.19800000 Y=0.46300000 Z=0.18400000 MULT= 8 ISPLIT= 8 -5: X=0.03700000 Y=0.69800000 Z=0.43400000 -5: X=0.69800000 Y=0.03700000 Z=0.56600000 -5: X=0.80200000 Y=0.53700000 Z=0.68400000 -5: X=0.46300000 Y=0.19800000 Z=0.81600000 -5: X=0.96300000 Y=0.30200000 Z=0.93400000 -5: X=0.30200000 Y=0.96300000 Z=0.06600000 -5: X=0.53700000 Y=0.80200000 Z=0.31600000 Ge NPT= 781 R0=.000050000 RMT= 2.48 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000