P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.164167 8.108815 14.267432 90.000000 90.000000 90.000000 ATOM -1: X=0.02340000 Y=0.25000000 Z=0.68670000 MULT= 4 ISPLIT= 8 -1: X=0.97660000 Y=0.75000000 Z=0.31330000 -1: X=0.52340000 Y=0.25000000 Z=0.81330000 -1: X=0.47660000 Y=0.75000000 Z=0.18670000 Sc NPT= 781 R0=.000050000 RMT= 2.44 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.26348000 Y=0.25000000 Z=0.38719000 MULT= 4 ISPLIT= 8 -2: X=0.73652000 Y=0.75000000 Z=0.61281000 -2: X=0.76348000 Y=0.25000000 Z=0.11281000 -2: X=0.23652000 Y=0.75000000 Z=0.88719000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.15660000 Y=0.25000000 Z=0.06520000 MULT= 4 ISPLIT= 8 -3: X=0.84340000 Y=0.75000000 Z=0.93480000 -3: X=0.65660000 Y=0.25000000 Z=0.43480000 -3: X=0.34340000 Y=0.75000000 Z=0.56520000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000