P LATTICE,NONEQUIV.ATOMS 5 11 P21/m MODE OF CALC=RELA unit=bohr 14.338864 11.450607 7.822899 90.000000 90.000000101.529000 ATOM -1: X=0.63600000 Y=0.48700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.36400000 Y=0.51300000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10000000 Y=0.44500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.90000000 Y=0.55500000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.31820000 Y=0.03600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.68180000 Y=0.96400000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.16 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.40920000 Y=0.66370000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.59080000 Y=0.33630000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.22 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.90460000 Y=0.68990000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.09540000 Y=0.31010000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.23 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000