P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.709078 6.353259 20.431719 90.000000 90.000000 90.000000 ATOM -1: X=0.41800000 Y=0.25000000 Z=0.85200000 MULT= 4 ISPLIT= 8 -1: X=0.58200000 Y=0.75000000 Z=0.14800000 -1: X=0.91800000 Y=0.25000000 Z=0.64800000 -1: X=0.08200000 Y=0.75000000 Z=0.35200000 Y NPT= 781 R0=.000010000 RMT= 2.49 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.08200000 Y=0.25000000 Z=0.10200000 MULT= 4 ISPLIT= 8 -2: X=0.91800000 Y=0.75000000 Z=0.89800000 -2: X=0.58200000 Y=0.25000000 Z=0.39800000 -2: X=0.41800000 Y=0.75000000 Z=0.60200000 W NPT= 781 R0=.000005000 RMT= 2.23 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.34400000 Y=0.25000000 Z=0.24800000 MULT= 4 ISPLIT= 8 -3: X=0.65600000 Y=0.75000000 Z=0.75200000 -3: X=0.84400000 Y=0.25000000 Z=0.25200000 -3: X=0.15600000 Y=0.75000000 Z=0.74800000 C NPT= 781 R0=.000100000 RMT= 1.73 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.24700000 Y=0.25000000 Z=0.50600000 MULT= 4 ISPLIT= 8 -4: X=0.75300000 Y=0.75000000 Z=0.49400000 -4: X=0.74700000 Y=0.25000000 Z=0.99400000 -4: X=0.25300000 Y=0.75000000 Z=0.00600000 C NPT= 781 R0=.000100000 RMT= 1.73 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000