P LATTICE,NONEQUIV.ATOMS 4 128 P4/mnc MODE OF CALC=RELA unit=bohr 14.315620 14.315620 20.352728 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 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 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.24740000 MULT= 4 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.75260000 -2: X=0.50000000 Y=0.50000000 Z=0.74740000 -2: X=0.50000000 Y=0.50000000 Z=0.25260000 Br NPT= 781 R0=.000050000 RMT= 2.44 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22620000 Y=0.26910000 Z=0.00000000 MULT= 8 ISPLIT= 8 -3: X=0.77380000 Y=0.73090000 Z=0.00000000 -3: X=0.73090000 Y=0.22620000 Z=0.00000000 -3: X=0.26910000 Y=0.77380000 Z=0.00000000 -3: X=0.27380000 Y=0.76910000 Z=0.50000000 -3: X=0.72620000 Y=0.23090000 Z=0.50000000 -3: X=0.23090000 Y=0.27380000 Z=0.50000000 -3: X=0.76910000 Y=0.72620000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.44 Z: 35.00000 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=0.50000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.75000000 -4: X=0.50000000 Y=0.00000000 Z=0.25000000 -4: X=0.50000000 Y=0.00000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000