H LATTICE,NONEQUIV.ATOMS 2 164 P-3m1 MODE OF CALC=RELA unit=bohr 7.043009 7.043009 9.603588 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= 2.48 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=0.33333333 Y=0.66666667 Z=0.25500000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.74500000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000