P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.734530 8.564239 14.860806 90.000000 90.000000 90.000000 ATOM -1: X=0.03012000 Y=0.25000000 Z=0.68096000 MULT= 4 ISPLIT=15 -1: X=0.96988000 Y=0.75000000 Z=0.31904000 -1: X=0.53012000 Y=0.25000000 Z=0.81904000 -1: X=0.46988000 Y=0.75000000 Z=0.18096000 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=0.28725000 Y=0.25000000 Z=0.38899000 MULT= 4 ISPLIT=15 -2: X=0.71275000 Y=0.75000000 Z=0.61101000 -2: X=0.78725000 Y=0.25000000 Z=0.11101000 -2: X=0.21275000 Y=0.75000000 Z=0.88899000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.14580000 Y=0.25000000 Z=0.06850000 MULT= 4 ISPLIT=15 -3: X=0.85420000 Y=0.75000000 Z=0.93150000 -3: X=0.64580000 Y=0.25000000 Z=0.43150000 -3: X=0.35420000 Y=0.75000000 Z=0.56850000 P NPT= 781 R0=.000100000 RMT= 2.00000 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000