P LATTICE,NONEQUIV.ATOMS 4 2 P-1 MODE OF CALC=RELA unit=bohr 10.563569 10.616481 10.705299 69.960000 79.490000 74.780000 ATOM -1: X=0.17500000 Y=0.14100000 Z=0.14600000 MULT= 2 ISPLIT= 8 -1: X=0.82500000 Y=0.85900000 Z=0.85400000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49800000 Y=0.30300000 Z=0.50100000 MULT= 2 ISPLIT= 8 -2: X=0.50200000 Y=0.69700000 Z=0.49900000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.63000000 Y=0.32000000 Z=0.10400000 MULT= 2 ISPLIT= 8 -3: X=0.37000000 Y=0.68000000 Z=0.89600000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10400000 Y=0.30000000 Z=0.60000000 MULT= 2 ISPLIT= 8 -4: X=0.89600000 Y=0.70000000 Z=0.40000000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000