P LATTICE,NONEQUIV.ATOMS 1 221 Pm-3m MODE OF CALC=RELA unit=bohr 4.941634 4.941634 4.941634 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Ca NPT= 781 R0=.000050000 RMT= 2.46 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000