P LATTICE,NONEQUIV.ATOMS 2 61 Pbca MODE OF CALC=RELA unit=bohr 11.750317 14.628370 15.335128 90.000000 90.000000 90.000000 ATOM -1: X=0.04400000 Y=0.11400000 Z=0.13200000 MULT= 8 ISPLIT= 8 -1: X=0.95600000 Y=0.88600000 Z=0.86800000 -1: X=0.54400000 Y=0.11400000 Z=0.36800000 -1: X=0.45600000 Y=0.88600000 Z=0.63200000 -1: X=0.45600000 Y=0.61400000 Z=0.13200000 -1: X=0.54400000 Y=0.38600000 Z=0.86800000 -1: X=0.95600000 Y=0.61400000 Z=0.36800000 -1: X=0.04400000 Y=0.38600000 Z=0.63200000 Zn NPT= 781 R0=.000050000 RMT= 2.47 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35700000 Y=0.41800000 Z=0.39100000 MULT= 8 ISPLIT= 8 -2: X=0.64300000 Y=0.58200000 Z=0.60900000 -2: X=0.85700000 Y=0.41800000 Z=0.10900000 -2: X=0.14300000 Y=0.58200000 Z=0.89100000 -2: X=0.14300000 Y=0.91800000 Z=0.39100000 -2: X=0.85700000 Y=0.08200000 Z=0.60900000 -2: X=0.64300000 Y=0.91800000 Z=0.10900000 -2: X=0.35700000 Y=0.08200000 Z=0.89100000 Sb NPT= 781 R0=.000010000 RMT= 2.47 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000