P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.747758 10.150286 18.878364 90.000000 90.000000 90.000000 ATOM -1: X=0.03433000 Y=0.25000000 Z=0.70169000 MULT= 4 ISPLIT= 8 -1: X=0.96567000 Y=0.75000000 Z=0.29831000 -1: X=0.53433000 Y=0.25000000 Z=0.79831000 -1: X=0.46567000 Y=0.75000000 Z=0.20169000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 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=0.17390000 Y=0.25000000 Z=0.06482000 MULT= 4 ISPLIT= 8 -2: X=0.82610000 Y=0.75000000 Z=0.93518000 -2: X=0.67390000 Y=0.25000000 Z=0.43518000 -2: X=0.32610000 Y=0.75000000 Z=0.56482000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 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 -3: X=0.22444000 Y=0.25000000 Z=0.38657000 MULT= 4 ISPLIT= 8 -3: X=0.77556000 Y=0.75000000 Z=0.61343000 -3: X=0.72444000 Y=0.25000000 Z=0.11343000 -3: X=0.27556000 Y=0.75000000 Z=0.88657000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000