P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.442799 8.753967 15.670176 90.000000 90.000000 90.000000 ATOM -1: X=0.00916000 Y=0.25000000 Z=0.70363000 MULT= 4 ISPLIT= 8 -1: X=0.99084000 Y=0.75000000 Z=0.29637000 -1: X=0.50916000 Y=0.25000000 Z=0.79637000 -1: X=0.49084000 Y=0.75000000 Z=0.20363000 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=0.26889000 Y=0.25000000 Z=0.40148000 MULT= 4 ISPLIT= 8 -2: X=0.73111000 Y=0.75000000 Z=0.59852000 -2: X=0.76889000 Y=0.25000000 Z=0.09852000 -2: X=0.23111000 Y=0.75000000 Z=0.90148000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.15310000 Y=0.25000000 Z=0.07380000 MULT= 4 ISPLIT= 8 -3: X=0.84690000 Y=0.75000000 Z=0.92620000 -3: X=0.65310000 Y=0.25000000 Z=0.42620000 -3: X=0.34690000 Y=0.75000000 Z=0.57380000 Li NPT= 781 R0=.000100000 RMT= 2.16 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000