P LATTICE,NONEQUIV.ATOMS 6 26 Pmc21 MODE OF CALC=RELA unit=bohr 8.208970 15.705514 12.319125 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.41400000 Z=0.07190000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.58600000 Z=0.57190000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.12780000 Z=0.63620000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.87220000 Z=0.13620000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.50000000 Y=0.16980000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.83020000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.43 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.34200000 Z=0.37780000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.65800000 Z=0.87780000 Pt NPT= 781 R0=.000005000 RMT= 2.43 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.50000000 Y=0.61640000 Z=0.25620000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.38360000 Z=0.75620000 P NPT= 781 R0=.000100000 RMT= 1.80 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.50000000 Y=0.07330000 Z=0.33210000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.92670000 Z=0.83210000 P NPT= 781 R0=.000100000 RMT= 1.80 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000