H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 16.051334 16.051334 11.028442 90.000000 90.000000120.000000 ATOM -1: X=0.63910000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.36090000 Y=0.36090000 Z=0.50000000 -1: X=0.00000000 Y=0.63910000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.30500000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.69500000 Y=0.69500000 Z=0.00000000 -2: X=0.00000000 Y=0.30500000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.31910000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.68090000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.18320000 MULT= 4 ISPLIT= 4 -4: X=0.33333334 Y=0.66666667 Z=0.81680000 -4: X=0.66666667 Y=0.33333333 Z=0.18320000 -4: X=0.66666666 Y=0.33333333 Z=0.81680000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000