P LATTICE,NONEQUIV.ATOMS 3 113 P-421m MODE OF CALC=RELA unit=bohr 14.957182 14.957182 8.371487 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=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.50000000 Z=0.13010000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.86990000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20240000 Y=0.70240000 Z=0.49190000 MULT= 4 ISPLIT= 8 -3: X=0.70240000 Y=0.79760000 Z=0.50810000 -3: X=0.79760000 Y=0.29760000 Z=0.49190000 -3: X=0.29760000 Y=0.20240000 Z=0.50810000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000