P LATTICE,NONEQUIV.ATOMS 5 11 P21/m MODE OF CALC=RELA unit=bohr 17.413826 12.288889 6.489320 90.000000 90.000000103.390000 ATOM -1: X=0.50360000 Y=0.81470000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.49640000 Y=0.18530000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.35 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=0.13690000 Y=0.61380000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.86310000 Y=0.38620000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.35 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 -3: X=0.29670000 Y=0.02110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.70330000 Y=0.97890000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.35 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65640000 Y=0.47330000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.34360000 Y=0.52670000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.35 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.01440000 Y=0.22790000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.98560000 Y=0.77210000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.35 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000