P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.026157 8.518318 17.770418 90.000000 90.000000 90.000000 ATOM -1: X=0.03873000 Y=0.25000000 Z=0.66846000 MULT= 4 ISPLIT=15 -1: X=0.96127000 Y=0.75000000 Z=0.33154000 -1: X=0.53873000 Y=0.25000000 Z=0.83154000 -1: X=0.46127000 Y=0.75000000 Z=0.16846000 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 -2: X=0.26156000 Y=0.25000000 Z=0.36840000 MULT= 4 ISPLIT=15 -2: X=0.73844000 Y=0.75000000 Z=0.63160000 -2: X=0.76156000 Y=0.25000000 Z=0.13160000 -2: X=0.23844000 Y=0.75000000 Z=0.86840000 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 -3: X=0.13430000 Y=0.25000000 Z=0.06040000 MULT= 4 ISPLIT=15 -3: X=0.86570000 Y=0.75000000 Z=0.93960000 -3: X=0.63430000 Y=0.25000000 Z=0.43960000 -3: X=0.36570000 Y=0.75000000 Z=0.56040000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000