P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 13.912164 5.812798 15.233082 90.000000 90.000000 90.000000 ATOM -1: X=0.03100000 Y=0.25000000 Z=0.14600000 MULT= 4 ISPLIT= 8 -1: X=0.96900000 Y=0.75000000 Z=0.85400000 -1: X=0.53100000 Y=0.25000000 Z=0.35400000 -1: X=0.46900000 Y=0.75000000 Z=0.64600000 Ca NPT= 781 R0=.000050000 RMT= 2.18 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.34600000 Y=0.25000000 Z=0.02700000 MULT= 4 ISPLIT= 8 -2: X=0.65400000 Y=0.75000000 Z=0.97300000 -2: X=0.84600000 Y=0.25000000 Z=0.47300000 -2: X=0.15400000 Y=0.75000000 Z=0.52700000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000