CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 21.353905 24.003301 14.065232 90.000000 90.000000 70.630000 ATOM -1: X=0.70930000 Y=0.14430000 Z=0.02120000 MULT= 4 ISPLIT= 8 -1: X=0.29070000 Y=0.85570000 Z=0.97880000 -1: X=0.29070000 Y=0.35570000 Z=0.02120000 -1: X=0.70930000 Y=0.64430000 Z=0.97880000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.81460000 Y=0.09910000 Z=0.45870000 MULT= 4 ISPLIT= 8 -2: X=0.18540000 Y=0.90090000 Z=0.54130000 -2: X=0.18540000 Y=0.40090000 Z=0.45870000 -2: X=0.81460000 Y=0.59910000 Z=0.54130000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.91890000 Y=0.56330000 Z=0.19780000 MULT= 4 ISPLIT= 8 -3: X=0.08110000 Y=0.43670000 Z=0.80220000 -3: X=0.08110000 Y=0.93670000 Z=0.19780000 -3: X=0.91890000 Y=0.06330000 Z=0.80220000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.13660000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.86340000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000