H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 16.761871 16.761871 11.472527 90.000000 90.000000120.000000 ATOM -1: X=0.37800000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.62200000 Y=0.62200000 Z=0.00000000 -1: X=0.00000000 Y=0.37800000 Z=0.00000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.67200000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.32800000 Y=0.32800000 Z=0.50000000 -2: X=0.00000000 Y=0.67200000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.17400000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.82600000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 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=0.32600000 MULT= 4 ISPLIT= 4 -4: X=0.33333334 Y=0.66666667 Z=0.67400000 -4: X=0.66666667 Y=0.33333333 Z=0.32600000 -4: X=0.66666666 Y=0.33333333 Z=0.67400000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000