H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 14.424280 14.424280 10.833800 90.000000 90.000000120.000000 ATOM -1: X=0.30860000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.69140000 Y=0.69140000 Z=0.00000000 -1: X=0.00000000 Y=0.30860000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.64260000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.35740000 Y=0.35740000 Z=0.50000000 -2: X=0.00000000 Y=0.64260000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.30220000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.69780000 P NPT= 781 R0=.000100000 RMT= 2.13 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.20230000 MULT= 4 ISPLIT= 4 -4: X=0.33333334 Y=0.66666667 Z=0.79770000 -4: X=0.66666667 Y=0.33333333 Z=0.20230000 -4: X=0.66666666 Y=0.33333333 Z=0.79770000 P NPT= 781 R0=.000100000 RMT= 2.13 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000