P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 36.362110 8.272465 8.320653 90.000000 90.000000 90.000000 ATOM -1: X=0.13900000 Y=0.25000000 Z=0.23580000 MULT= 4 ISPLIT=15 -1: X=0.86100000 Y=0.75000000 Z=0.76420000 -1: X=0.63900000 Y=0.25000000 Z=0.26420000 -1: X=0.36100000 Y=0.75000000 Z=0.73580000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.31320000 Y=0.25000000 Z=0.23720000 MULT= 4 ISPLIT=15 -2: X=0.68680000 Y=0.75000000 Z=0.76280000 -2: X=0.81320000 Y=0.25000000 Z=0.26280000 -2: X=0.18680000 Y=0.75000000 Z=0.73720000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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=0.00090000 Y=0.25000000 Z=0.72580000 MULT= 4 ISPLIT=15 -3: X=0.99910000 Y=0.75000000 Z=0.27420000 -3: X=0.50090000 Y=0.25000000 Z=0.77420000 -3: X=0.49910000 Y=0.75000000 Z=0.22580000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000