H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 14.416721 14.416721 10.193183 90.000000 90.000000120.000000 ATOM -1: X=0.68500000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.31500000 Y=0.31500000 Z=0.50000000 -1: X=0.00000000 Y=0.68500000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.35000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.65000000 Y=0.65000000 Z=0.00000000 -2: X=0.00000000 Y=0.35000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.19900000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.80100000 S NPT= 781 R0=.000100000 RMT= 2.02 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=0.30100000 MULT= 4 ISPLIT= 4 -4: X=0.33333334 Y=0.66666667 Z=0.69900000 -4: X=0.66666667 Y=0.33333333 Z=0.30100000 -4: X=0.66666666 Y=0.33333333 Z=0.69900000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000