H LATTICE,NONEQUIV.ATOMS 2 152 P3121 MODE OF CALC=RELA unit=bohr 8.135271 8.135271 18.706399 90.000000 90.000000120.000000 ATOM -1: X=0.45800000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.45800000 Z=0.66666666 -1: X=0.54200000 Y=0.54200000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.50 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.49400000 Y=0.00000000 Z=0.83333333 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.49400000 Z=0.16666666 -2: X=0.50600000 Y=0.50600000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000