H LATTICE,NONEQUIV.ATOMS 2 173 P63 MODE OF CALC=RELA unit=bohr 13.479417 13.479417 14.010430 90.000000 90.000000120.000000 ATOM -1: X=0.03370000 Y=0.34750000 Z=0.00000000 MULT= 6 ISPLIT= 8 -1: X=0.68620000 Y=0.03370000 Z=0.50000000 -1: X=0.65250000 Y=0.68620000 Z=0.00000000 -1: X=0.96630000 Y=0.65250000 Z=0.50000000 -1: X=0.31380000 Y=0.96630000 Z=0.00000000 -1: X=0.34750000 Y=0.31380000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 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=0.14600000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.64600000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000