P LATTICE,NONEQUIV.ATOMS 4 128 P4/mnc MODE OF CALC=RELA unit=bohr 15.374812 15.374812 22.317666 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 -1: X=0.50000000 Y=0.00000000 Z=0.25000000 -1: X=0.50000000 Y=0.00000000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: 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 -3: X=0.00000000 Y=0.00000000 Z=0.24800000 MULT= 4 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75200000 -3: X=0.50000000 Y=0.50000000 Z=0.74800000 -3: X=0.50000000 Y=0.50000000 Z=0.25200000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21960000 Y=0.28560000 Z=0.00000000 MULT= 8 ISPLIT= 8 -4: X=0.78040000 Y=0.71440000 Z=0.00000000 -4: X=0.71440000 Y=0.21960000 Z=0.00000000 -4: X=0.28560000 Y=0.78040000 Z=0.00000000 -4: X=0.28040000 Y=0.78560000 Z=0.50000000 -4: X=0.71960000 Y=0.21440000 Z=0.50000000 -4: X=0.21440000 Y=0.28040000 Z=0.50000000 -4: X=0.78560000 Y=0.71960000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000