P LATTICE,NONEQUIV.ATOMS 2 124 P4/mcc MODE OF CALC=RELA unit=bohr 12.276039 12.276039 12.914388 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14380000 Y=0.32860000 Z=0.00000000 MULT= 8 ISPLIT= 8 -2: X=0.85620000 Y=0.67140000 Z=0.00000000 -2: X=0.67140000 Y=0.14380000 Z=0.00000000 -2: X=0.32860000 Y=0.85620000 Z=0.00000000 -2: X=0.85620000 Y=0.32860000 Z=0.50000000 -2: X=0.14380000 Y=0.67140000 Z=0.50000000 -2: X=0.67140000 Y=0.85620000 Z=0.50000000 -2: X=0.32860000 Y=0.14380000 Z=0.50000000 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