P LATTICE,NONEQUIV.ATOMS 3 96 P43212 MODE OF CALC=RELA unit=bohr 9.573542 9.573542 35.020405 90.000000 90.000000 90.000000 ATOM -1: X=0.13554000 Y=0.34668000 Z=0.30028000 MULT= 8 ISPLIT= 8 -1: X=0.15332000 Y=0.63554000 Z=0.05028000 -1: X=0.63554000 Y=0.15332000 Z=0.94972000 -1: X=0.86446000 Y=0.65332000 Z=0.80028000 -1: X=0.34668000 Y=0.13554000 Z=0.69972000 -1: X=0.84668000 Y=0.36446000 Z=0.55028000 -1: X=0.36446000 Y=0.84668000 Z=0.44972000 -1: X=0.65332000 Y=0.86446000 Z=0.19972000 Zn NPT= 781 R0=.000050000 RMT= 2.49 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=0.31763000 Y=0.19956000 Z=0.19017000 MULT= 8 ISPLIT= 8 -2: X=0.30044000 Y=0.81763000 Z=0.94017000 -2: X=0.81763000 Y=0.30044000 Z=0.05983000 -2: X=0.68237000 Y=0.80044000 Z=0.69017000 -2: X=0.19956000 Y=0.31763000 Z=0.80983000 -2: X=0.69956000 Y=0.18237000 Z=0.44017000 -2: X=0.18237000 Y=0.69956000 Z=0.55983000 -2: X=0.80044000 Y=0.68237000 Z=0.30983000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00941000 Y=0.01810000 Z=0.12599000 MULT= 8 ISPLIT= 8 -3: X=0.48190000 Y=0.50941000 Z=0.87599000 -3: X=0.50941000 Y=0.48190000 Z=0.12401000 -3: X=0.99059000 Y=0.98190000 Z=0.62599000 -3: X=0.01810000 Y=0.00941000 Z=0.87401000 -3: X=0.51810000 Y=0.49059000 Z=0.37599000 -3: X=0.49059000 Y=0.51810000 Z=0.62401000 -3: X=0.98190000 Y=0.99059000 Z=0.37401000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000