P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 10.830020 6.137830 11.767325 90.000000 90.000000 90.000000 ATOM -1: X=0.01470000 Y=0.25000000 Z=0.18850000 MULT= 4 ISPLIT= 8 -1: X=0.98530000 Y=0.75000000 Z=0.81150000 -1: X=0.51470000 Y=0.25000000 Z=0.31150000 -1: X=0.48530000 Y=0.75000000 Z=0.68850000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.18330000 Y=0.25000000 Z=0.56520000 MULT= 4 ISPLIT= 8 -2: X=0.81670000 Y=0.75000000 Z=0.43480000 -2: X=0.68330000 Y=0.25000000 Z=0.93480000 -2: X=0.31670000 Y=0.75000000 Z=0.06520000 P NPT= 781 R0=.000100000 RMT= 2.03 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000