H LATTICE,NONEQUIV.ATOMS 4 180 P6222 MODE OF CALC=RELA unit=bohr 10.370817 10.370817 26.779309 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.33333333 -1: X=0.00000000 Y=0.00000000 Z=0.66666669 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000 -0.5000000 0.8660254 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.33333333 -2: X=0.00000000 Y=0.50000000 Z=0.66666669 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000 -0.5000000 0.8660254 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.39690000 MULT= 6 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.73023333 -3: X=0.00000000 Y=0.50000000 Z=0.26976669 -3: X=0.00000000 Y=0.50000000 Z=0.06356667 -3: X=0.50000000 Y=0.00000000 Z=0.60310000 -3: X=0.50000000 Y=0.50000000 Z=0.93643333 Sn NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.16800000 Y=0.33600000 Z=0.50000000 MULT= 6 ISPLIT= 8 -4: X=0.83200000 Y=0.16800000 Z=0.83333333 -4: X=0.66400000 Y=0.83200000 Z=0.16666669 -4: X=0.83200000 Y=0.66400000 Z=0.50000000 -4: X=0.16800000 Y=0.83200000 Z=0.83333333 -4: X=0.33600000 Y=0.16800000 Z=0.16666667 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000