P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 18.944504 7.783782 24.836671 90.000000 90.000000 90.000000 ATOM -1: X=0.30886000 Y=0.25000000 Z=0.03142000 MULT= 4 ISPLIT= 8 -1: X=0.69114000 Y=0.75000000 Z=0.96858000 -1: X=0.80886000 Y=0.25000000 Z=0.46858000 -1: X=0.19114000 Y=0.75000000 Z=0.53142000 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=0.00764000 Y=0.25000000 Z=0.76520000 MULT= 4 ISPLIT= 8 -2: X=0.99236000 Y=0.75000000 Z=0.23480000 -2: X=0.50764000 Y=0.25000000 Z=0.73480000 -2: X=0.49236000 Y=0.75000000 Z=0.26520000 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=0.24998000 Y=0.25000000 Z=0.67150000 MULT= 4 ISPLIT= 8 -3: X=0.75002000 Y=0.75000000 Z=0.32850000 -3: X=0.74998000 Y=0.25000000 Z=0.82850000 -3: X=0.25002000 Y=0.75000000 Z=0.17150000 Se NPT= 781 R0=.000050000 RMT= 2.41 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.05457000 Y=0.25000000 Z=0.38523000 MULT= 4 ISPLIT= 8 -4: X=0.94543000 Y=0.75000000 Z=0.61477000 -4: X=0.55457000 Y=0.25000000 Z=0.11477000 -4: X=0.44543000 Y=0.75000000 Z=0.88523000 Se NPT= 781 R0=.000050000 RMT= 2.41 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.42415000 Y=0.25000000 Z=0.39591000 MULT= 4 ISPLIT= 8 -5: X=0.57585000 Y=0.75000000 Z=0.60409000 -5: X=0.92415000 Y=0.25000000 Z=0.10409000 -5: X=0.07585000 Y=0.75000000 Z=0.89591000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000