P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 18.029877 7.502213 23.706614 90.000000 90.000000 90.000000 ATOM -1: X=0.30465000 Y=0.25000000 Z=0.02903000 MULT= 4 ISPLIT= 8 -1: X=0.69535000 Y=0.75000000 Z=0.97097000 -1: X=0.80465000 Y=0.25000000 Z=0.47097000 -1: X=0.19535000 Y=0.75000000 Z=0.52903000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00484000 Y=0.25000000 Z=0.76490000 MULT= 4 ISPLIT= 8 -2: X=0.99516000 Y=0.75000000 Z=0.23510000 -2: X=0.50484000 Y=0.25000000 Z=0.73510000 -2: X=0.49516000 Y=0.75000000 Z=0.26490000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24830000 Y=0.25000000 Z=0.66981000 MULT= 4 ISPLIT= 8 -3: X=0.75170000 Y=0.75000000 Z=0.33019000 -3: X=0.74830000 Y=0.25000000 Z=0.83019000 -3: X=0.25170000 Y=0.75000000 Z=0.16981000 S NPT= 781 R0=.000100000 RMT= 2.12 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.05100000 Y=0.25000000 Z=0.38716000 MULT= 4 ISPLIT= 8 -4: X=0.94900000 Y=0.75000000 Z=0.61284000 -4: X=0.55100000 Y=0.25000000 Z=0.11284000 -4: X=0.44900000 Y=0.75000000 Z=0.88716000 S NPT= 781 R0=.000100000 RMT= 2.12 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.42610000 Y=0.25000000 Z=0.39439000 MULT= 4 ISPLIT= 8 -5: X=0.57390000 Y=0.75000000 Z=0.60561000 -5: X=0.92610000 Y=0.25000000 Z=0.10561000 -5: X=0.07390000 Y=0.75000000 Z=0.89439000 Cl NPT= 781 R0=.000100000 RMT= 2.30 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000