H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 14.327904 14.327904 7.274501 90.000000 90.000000120.000000 ATOM -1: X=0.59311000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.40689000 Y=0.40689000 Z=0.00000000 -1: X=0.00000000 Y=0.59311000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.50000000 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=0.25902000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -4: X=0.74098000 Y=0.74098000 Z=0.50000000 -4: X=0.00000000 Y=0.25902000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000