P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.853247 8.806124 16.516206 90.000000 90.000000 90.000000 ATOM -1: X=0.01800000 Y=0.25000000 Z=0.68300000 MULT= 4 ISPLIT= 8 -1: X=0.98200000 Y=0.75000000 Z=0.31700000 -1: X=0.51800000 Y=0.25000000 Z=0.81700000 -1: X=0.48200000 Y=0.75000000 Z=0.18300000 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=0.14800000 Y=0.25000000 Z=0.06100000 MULT= 4 ISPLIT= 8 -2: X=0.85200000 Y=0.75000000 Z=0.93900000 -2: X=0.64800000 Y=0.25000000 Z=0.43900000 -2: X=0.35200000 Y=0.75000000 Z=0.56100000 Mg NPT= 781 R0=.000100000 RMT= 2.49 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.26800000 Y=0.25000000 Z=0.38600000 MULT= 4 ISPLIT= 8 -3: X=0.73200000 Y=0.75000000 Z=0.61400000 -3: X=0.76800000 Y=0.25000000 Z=0.11400000 -3: X=0.23200000 Y=0.75000000 Z=0.88600000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000