B LATTICE,NONEQUIV.ATOMS 6 120 I-4c2 MODE OF CALC=RELA unit=bohr 15.979146 15.979146 24.310382 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 1.65 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24990000 Y=0.24990000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.24990000 Y=0.75010000 Z=0.75000000 -2: X=0.75010000 Y=0.24990000 Z=0.75000000 -2: X=0.75010000 Y=0.75010000 Z=0.25000000 Xe NPT= 781 R0=.000010000 RMT= 1.58 Z: 54.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.13360000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.86640000 -4: X=0.00000000 Y=0.00000000 Z=0.63360000 -4: X=0.00000000 Y=0.00000000 Z=0.36640000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.18660000 Y=0.07790000 Z=0.00620000 MULT= 8 ISPLIT= 8 -5: X=0.07790000 Y=0.81340000 Z=0.99380000 -5: X=0.81340000 Y=0.07790000 Z=0.50620000 -5: X=0.81340000 Y=0.92210000 Z=0.00620000 -5: X=0.07790000 Y=0.18660000 Z=0.49380000 -5: X=0.92210000 Y=0.18660000 Z=0.99380000 -5: X=0.18660000 Y=0.92210000 Z=0.50620000 -5: X=0.92210000 Y=0.81340000 Z=0.49380000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12350000 Y=0.38690000 Z=0.18690000 MULT= 8 ISPLIT= 8 -6: X=0.38690000 Y=0.87650000 Z=0.81310000 -6: X=0.87650000 Y=0.38690000 Z=0.68690000 -6: X=0.87650000 Y=0.61310000 Z=0.18690000 -6: X=0.38690000 Y=0.12350000 Z=0.31310000 -6: X=0.61310000 Y=0.12350000 Z=0.81310000 -6: X=0.12350000 Y=0.61310000 Z=0.68690000 -6: X=0.61310000 Y=0.87650000 Z=0.31310000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000