P LATTICE,NONEQUIV.ATOMS 1 62 Pnma MODE OF CALC=RELA unit=bohr 8.352590 6.398613 5.591700 90.000000 90.000000 90.000000 ATOM -1: X=0.17400000 Y=0.25000000 Z=0.11400000 MULT= 4 ISPLIT= 8 -1: X=0.82600000 Y=0.75000000 Z=0.88600000 -1: X=0.67400000 Y=0.25000000 Z=0.38600000 -1: X=0.32600000 Y=0.75000000 Z=0.61400000 Ca NPT= 781 R0=.000050000 RMT= 2.20 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000