H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 11.731420 11.731420 8.535893 90.000000 90.000000120.000000 ATOM -1: X=0.30000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.70000000 Y=0.70000000 Z=0.00000000 -1: X=0.00000000 Y=0.30000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.18 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=0.63350000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.36650000 Y=0.36650000 Z=0.50000000 -2: X=0.00000000 Y=0.63350000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.18 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=0.32420000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.67580000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 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=0.17850000 MULT= 4 ISPLIT= 4 -4: X=0.33333334 Y=0.66666667 Z=0.82150000 -4: X=0.66666667 Y=0.33333333 Z=0.17850000 -4: X=0.66666666 Y=0.33333333 Z=0.82150000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000