H LATTICE,NONEQUIV.ATOMS 4 164 P-3m1 MODE OF CALC=RELA unit=bohr 13.885141 13.885141 10.007045 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 2.40 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 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.40 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.35070000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.64930000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.81960000 Y=0.18040000 Z=0.24920000 MULT= 6 ISPLIT= 8 -4: X=0.18040000 Y=0.81960000 Z=0.75080000 -4: X=0.81960000 Y=0.63920000 Z=0.24920000 -4: X=0.18040000 Y=0.36080000 Z=0.75080000 -4: X=0.36080000 Y=0.18040000 Z=0.24920000 -4: X=0.63920000 Y=0.81960000 Z=0.75080000 Se NPT= 781 R0=.000050000 RMT= 2.17 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000