H LATTICE,NONEQUIV.ATOMS 5 186 P63mc MODE OF CALC=RELA unit=bohr 18.560890 18.560890 14.180694 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.41670000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.91670000 Sr NPT= 781 R0=.000010000 RMT= 2.22 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19997000 Y=0.80003000 Z=0.00159000 MULT= 6 ISPLIT= 8 -2: X=0.39994000 Y=0.19997000 Z=0.50159000 -2: X=0.80003000 Y=0.19997000 Z=0.50159000 -2: X=0.19997000 Y=0.39994000 Z=0.00159000 -2: X=0.60006000 Y=0.80003000 Z=0.00159000 -2: X=0.80003000 Y=0.60006000 Z=0.50159000 Sr NPT= 781 R0=.000010000 RMT= 2.22 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.53372000 Y=0.46628000 Z=0.20584000 MULT= 6 ISPLIT= 8 -3: X=0.06744000 Y=0.53372000 Z=0.70584000 -3: X=0.46628000 Y=0.53372000 Z=0.70584000 -3: X=0.53372000 Y=0.06744000 Z=0.20584000 -3: X=0.93256000 Y=0.46628000 Z=0.20584000 -3: X=0.46628000 Y=0.93256000 Z=0.70584000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.13755000 Y=0.86245000 Z=0.38817000 MULT= 6 ISPLIT= 8 -4: X=0.27510000 Y=0.13755000 Z=0.88817000 -4: X=0.86245000 Y=0.13755000 Z=0.88817000 -4: X=0.13755000 Y=0.27510000 Z=0.38817000 -4: X=0.72490000 Y=0.86245000 Z=0.38817000 -4: X=0.86245000 Y=0.72490000 Z=0.88817000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.10120000 MULT= 2 ISPLIT= 4 -5: X=0.66666666 Y=0.33333333 Z=0.60120000 O NPT= 781 R0=.000100000 RMT= 2.22 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000