H LATTICE,NONEQUIV.ATOMS 4 190 P-62c MODE OF CALC=RELA unit=bohr 13.953171 13.953171 13.784985 90.000000 90.000000120.000000 ATOM -1: X=0.40470000 Y=0.38560000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.98090000 Y=0.59530000 Z=0.25000000 -1: X=0.38560000 Y=0.40470000 Z=0.75000000 -1: X=0.61440000 Y=0.01910000 Z=0.25000000 -1: X=0.01910000 Y=0.61440000 Z=0.75000000 -1: X=0.59530000 Y=0.98090000 Z=0.75000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.03656000 MULT= 4 ISPLIT= 4 -2: X=0.33333334 Y=0.66666667 Z=0.46344000 -2: X=0.66666667 Y=0.33333333 Z=0.53656000 -2: X=0.66666666 Y=0.33333333 Z=0.96344000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.27301000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.72699000 Y=0.72699000 Z=0.50000000 -4: X=0.00000000 Y=0.27301000 Z=0.50000000 -4: X=0.00000000 Y=0.27301000 Z=0.00000000 -4: X=0.27301000 Y=0.00000000 Z=0.50000000 -4: X=0.72699000 Y=0.72699000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.49 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000