H LATTICE,NONEQUIV.ATOMS 4 164 P-3m1 MODE OF CALC=RELA unit=bohr 14.969466 14.969466 10.677331 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.30900000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.69100000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.83390000 Y=0.16610000 Z=0.24190000 MULT= 6 ISPLIT= 8 -4: X=0.16610000 Y=0.83390000 Z=0.75810000 -4: X=0.83390000 Y=0.66780000 Z=0.24190000 -4: X=0.16610000 Y=0.33220000 Z=0.75810000 -4: X=0.33220000 Y=0.16610000 Z=0.24190000 -4: X=0.66780000 Y=0.83390000 Z=0.75810000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000